LMucko/GEOM-DRUGS · Datasets at Hugging Face

idx int64 0 1.17M	molecule_index int64 0 243k	conformer_index int64 0 4	smiles large_stringlengths 7 699	atoms large listlengths 3 181	coords large listlengths 3 181
0	0	0	[H]C(/C(Br)=N/N([H])c1nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])n1)=C(\[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 7, 7, 6, 7, 6, 7, 6, 7, 7, 6, 1, 6, 1, 8, 6, 1, 6, 1, 1, 1, 1, 1, 7, 6, 1, 6, 1, 8, 6, 1, 6, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1 ]	[ [ -4.1021246910095215, -3.848296880722046, 0.7479456067085266 ], [ -3.877310276031494, -1.8746705055236816, 0.5120255351066589 ], [ -2.7378149032592773, -1.3686244487762451, 0.4322476387023926 ], [ -1.6009521484375, -2.0306272506713867, 0.45673516392707825...
1	0	1	[H]C(/C(Br)=N/N([H])c1nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])n1)=C(\[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 7, 7, 6, 7, 6, 7, 6, 7, 7, 6, 1, 6, 1, 8, 6, 1, 6, 1, 1, 1, 1, 1, 7, 6, 1, 6, 1, 8, 6, 1, 6, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 3.719679832458496, 4.233469009399414, -0.08955870568752289 ], [ 3.649904489517212, 2.261039972305298, -0.4163450300693512 ], [ 2.5727012157440186, 1.6354749202728271, -0.3202252686023712 ], [ 1.415853500366211, 2.15875506401062, 0.026701441034674644 ],...
2	0	2	[H]C(/C(Br)=N/N([H])c1nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])n1)=C(\[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 7, 7, 6, 7, 6, 7, 6, 7, 7, 6, 1, 6, 1, 8, 6, 1, 6, 1, 1, 1, 1, 1, 7, 6, 1, 6, 1, 8, 6, 1, 6, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 4.204185962677002, 3.8446149826049805, -0.30833250284194946 ], [ 3.941110849380493, 1.8664429187774658, -0.4523668885231018 ], [ 2.7928154468536377, 1.3740744590759277, -0.4597456157207489 ], [ 1.6718623638153076, 2.054150104522705, -0.34402936697006226 ...
3	0	3	[H]C(/C(Br)=N/N([H])c1nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])n1)=C(\[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 7, 7, 6, 7, 6, 7, 6, 7, 7, 6, 1, 6, 1, 8, 6, 1, 6, 1, 1, 1, 1, 1, 7, 6, 1, 6, 1, 8, 6, 1, 6, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1 ]	[ [ -3.7766952514648438, -3.966928005218506, 1.0145013332366943 ], [ -3.6250274181365967, -1.9787124395370483, 0.8285556435585022 ], [ -2.500781774520874, -1.448105812072754, 0.7044545412063599 ], [ -1.3467469215393066, -2.081012725830078, 0.6309762597084045...
4	0	4	[H]C(/C(Br)=N/N([H])c1nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])n1)=C(\[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 7, 7, 6, 7, 6, 7, 6, 7, 7, 6, 1, 6, 1, 8, 6, 1, 6, 1, 1, 1, 1, 1, 7, 6, 1, 6, 1, 8, 6, 1, 6, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 3.540994882583618, 4.192637920379639, 0.8935850262641907 ], [ 3.505720615386963, 2.19596791267395, 0.7355398535728455 ], [ 2.4122538566589355, 1.6027746200561523, 0.6110255718231201 ], [ 1.2276278734207153, 2.1750597953796387, 0.5270147919654846 ], [...
5	1	0	[H]C(=N\N1C([H])([H])C([H])([H])N(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])/C(Br)=C(/[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 1, 6, 7, 6, 1, 6, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 0.7342755794525146, 3.743340492248535, -0.135422945022583 ], [ 1.449157476425171, 2.0276436805725098, 0.3062538802623749 ], [ 2.7376623153686523, 1.7902615070343018, 0.008069846779108047 ], [ 3.4559154510498047, 0.5487849712371826, 0.2585301101207733 ]...
6	1	1	[H]C(=N\N1C([H])([H])C([H])([H])N(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])/C(Br)=C(/[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 1, 6, 7, 6, 1, 6, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ -3.118846893310547, -3.1383168697357178, -1.3343687057495117 ], [ -3.078110694885254, -1.4004747867584229, -0.5340949892997742 ], [ -4.036160469055176, -0.523884654045105, -0.8803768754005432 ], [ -4.124558925628662, 0.8620569109916687, -0.44448190927505...
7	1	2	[H]C(=N\N1C([H])([H])C([H])([H])N(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])/C(Br)=C(/[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 1, 6, 7, 6, 1, 6, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ -3.211869716644287, -3.0949578285217285, -1.3384251594543457 ], [ -3.107619524002075, -1.3651292324066162, -0.5270941257476807 ], [ -4.036584854125977, -0.4531863033771515, -0.8608441352844238 ], [ -4.066338539123535, 0.9331220388412476, -0.4180499911308...
8	1	3	[H]C(=N\N1C([H])([H])C([H])([H])N(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])/C(Br)=C(/[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 1, 6, 7, 6, 1, 6, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 2.234884023666382, 3.380373954772949, -1.0076340436935425 ], [ 2.7555153369903564, 1.6224291324615479, -0.45701244473457336 ], [ 3.864051103591919, 1.0946861505508423, -1.003603219985962 ], [ 4.464346885681152, -0.18465042114257812, -0.6566027402877808 ...
9	1	4	[H]C(=N\N1C([H])([H])C([H])([H])N(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])/C(Br)=C(/[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 1, 6, 7, 6, 1, 6, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 2.2749342918395996, -3.4034924507141113, -0.8788716793060303 ], [ 2.8041839599609375, -1.6243597269058228, -0.4096086025238037 ], [ 3.929874897003174, -1.138156771659851, -0.9598284959793091 ], [ 4.542962551116943, 0.14749383926391602, -0.663249254226684...
10	2	0	[H]C(=N\N([H])c1nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])n1)/C(Br)=C(/[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 7, 6, 7, 6, 7, 7, 6, 1, 1, 6, 1, 8, 6, 1, 6, 1, 1, 1, 1, 7, 6, 1, 6, 1, 8, 6, 1, 6, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 4.753546237945557, 3.8179140090942383, -0.5461825728416443 ], [ 4.140584468841553, 2.0695037841796875, -0.0830179750919342 ], [ 5.048312187194824, 1.0931406021118164, 0.07649006694555283 ], [ 4.75311279296875, -0.2678626775741577, 0.506550133228302 ], ...
11	2	1	[H]C(=N\N([H])c1nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])n1)/C(Br)=C(/[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 7, 6, 7, 6, 7, 7, 6, 1, 1, 6, 1, 8, 6, 1, 6, 1, 1, 1, 1, 7, 6, 1, 6, 1, 8, 6, 1, 6, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 4.539748191833496, 4.027755260467529, 0.3587096631526947 ], [ 4.061559200286865, 2.196664810180664, 0.09821344912052155 ], [ 5.024902820587158, 1.26666259765625, 0.20065562427043915 ], [ 4.867913722991943, -0.1539662480354309, -0.07370339334011078 ], ...
12	2	2	[H]C(=N\N([H])c1nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])n1)/C(Br)=C(/[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 7, 6, 7, 6, 7, 7, 6, 1, 1, 6, 1, 8, 6, 1, 6, 1, 1, 1, 1, 7, 6, 1, 6, 1, 8, 6, 1, 6, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 4.613001346588135, 3.9219489097595215, -0.31674498319625854 ], [ 4.126183032989502, 2.085289239883423, -0.09963318705558777 ], [ 5.087510108947754, 1.2264995574951172, 0.2748175859451294 ], [ 4.956330299377441, -0.21501600742340088, 0.4285914897918701 ...
13	2	3	[H]C(=N\N([H])c1nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])n1)/C(Br)=C(/[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 7, 6, 7, 6, 7, 7, 6, 1, 1, 6, 1, 8, 6, 1, 6, 1, 1, 1, 1, 7, 6, 1, 6, 1, 8, 6, 1, 6, 1, 1, 1, 1, 1, 1, 1 ]	[ [ -4.286449432373047, -2.870897054672241, -0.23339508473873138 ], [ -4.087921142578125, -0.9593567848205566, -0.1356252282857895 ], [ -5.212279319763184, -0.23380032181739807, -0.04839469864964485 ], [ -5.333622932434082, 1.2188704013824463, -0.03109887987...
14	2	4	[H]C(=N\N([H])c1nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])n1)/C(Br)=C(/[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 7, 6, 7, 6, 7, 7, 6, 1, 1, 6, 1, 8, 6, 1, 6, 1, 1, 1, 1, 7, 6, 1, 6, 1, 8, 6, 1, 6, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 3.9659061431884766, 2.8593993186950684, 0.26596933603286743 ], [ 3.9171292781829834, 0.9217501878738403, 0.22125111520290375 ], [ 5.125866889953613, 0.33387044072151184, 0.12114165723323822 ], [ 5.544836044311523, -1.0437912940979004, -0.0267121344804763...
15	3	0	[H]/C(=C(Br)\C([H])=N\N1C([H])([H])C([H])([H])N(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 1, 6, 7, 6, 6, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 1.739711046218872, -2.046712875366211, 0.8965982794761658 ], [ 1.5445342063903809, -0.8005015850067139, -0.5266593098640442 ], [ 2.5520243644714355, -0.02712908387184143, -0.9674541354179382 ], [ 3.9412312507629395, 0.0317864716053009, -0.549431085586547...
16	3	1	[H]/C(=C(Br)\C([H])=N\N1C([H])([H])C([H])([H])N(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 1, 6, 7, 6, 6, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ -2.8423757553100586, -1.026404619216919, 1.7806181907653809 ], [ -2.6202337741851807, -0.6870211362838745, -0.08105692267417908 ], [ -3.550567150115967, -0.07259341329336166, -0.8327769637107849 ], [ -4.836682319641113, 0.49092721939086914, -0.4615680575...
17	3	2	[H]/C(=C(Br)\C([H])=N\N1C([H])([H])C([H])([H])N(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 1, 6, 7, 6, 6, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 2.808847427368164, 1.0741626024246216, -1.766812801361084 ], [ 2.580286979675293, 0.7238214015960693, 0.09207674860954285 ], [ 3.5039479732513428, 0.095566526055336, 0.8403931856155396 ], [ 4.784070014953613, -0.4785686135292053, 0.46419617533683777 ],...
18	3	3	[H]/C(=C(Br)\C([H])=N\N1C([H])([H])C([H])([H])N(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 1, 6, 7, 6, 6, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ -2.905057668685913, -0.9566941857337952, 1.7779128551483154 ], [ -2.687452793121338, -0.6244865655899048, -0.08593901991844177 ], [ -3.6285693645477295, -0.029197275638580322, -0.8394362926483154 ], [ -4.923450946807861, 0.5130084156990051, -0.4658566415...
19	3	4	[H]/C(=C(Br)\C([H])=N\N1C([H])([H])C([H])([H])N(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 1, 6, 7, 6, 6, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 2.753493547439575, 1.3110651969909668, -1.611691951751709 ], [ 2.53190016746521, 0.8354192972183228, 0.21993482112884521 ], [ 3.419983148574829, 0.08631561696529388, 0.8965409398078918 ], [ 4.695899963378906, -0.46486690640449524, 0.4742419123649597 ],...
20	4	0	[H]/C(=C(Br)\C([H])=N\N1C([H])([H])C([H])([H])N(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 1, 1, 6, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 1, 6, 1, 1, 1, 1, 1 ]	[ [ -3.0390570163726807, -1.9674708843231201, 0.10491020977497101 ], [ -2.7917675971984863, -0.08406758308410645, 0.2635793685913086 ], [ -3.806434154510498, 0.7969580292701721, 0.21423134207725525 ], [ -5.225854873657227, 0.5798776745796204, -0.004225231707...
21	4	1	[H]/C(=C(Br)\C([H])=N\N1C([H])([H])C([H])([H])N(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 1, 1, 6, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 1, 6, 1, 1, 1, 1, 1 ]	[ [ -3.9130759239196777, -2.5717880725860596, -0.17239351570606232 ], [ -2.9162657260894775, -0.9398458003997803, -0.2932945787906647 ], [ -3.491558074951172, 0.27097320556640625, -0.20933780074119568 ], [ -4.875746250152588, 0.634731650352478, 0.02957328781...
22	4	2	[H]/C(=C(Br)\C([H])=N\N1C([H])([H])C([H])([H])N(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 1, 1, 6, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 1, 6, 1, 1, 1, 1, 1 ]	[ [ -3.046912908554077, -1.970789909362793, -0.21633495390415192 ], [ -2.8022990226745605, -0.09126105904579163, -0.41562461853027344 ], [ -3.7814462184906006, 0.8041778206825256, -0.19913670420646667 ], [ -5.148806095123291, 0.6073377728462219, 0.2499605566...
23	4	3	[H]/C(=C(Br)\C([H])=N\N1C([H])([H])C([H])([H])N(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 1, 1, 6, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 1, 6, 1, 1, 1, 1, 1 ]	[ [ -3.043087959289551, -1.9952232837677002, -0.1404097080230713 ], [ -2.790344715118408, -0.1283039152622223, -0.4268837869167328 ], [ -3.7612171173095703, 0.7833892107009888, -0.24247540533542633 ], [ -5.125570297241211, 0.6216408014297485, 0.2283100038766...
24	4	4	[H]/C(=C(Br)\C([H])=N\N1C([H])([H])C([H])([H])N(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 1, 1, 6, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 1, 6, 1, 1, 1, 1, 1 ]	[ [ 3.0169105529785156, 1.8946961164474487, 0.6225605010986328 ], [ 2.7764899730682373, 0.3423122465610504, -0.45624983310699463 ], [ 3.720470666885376, -0.6033482551574707, -0.6051834225654602 ], [ 5.072883605957031, -0.6698468923568726, -0.0797077119350433...
25	5	0	[H]/C(=C(Br)\C([H])=N\N1C([H])([H])C([H])([H])N(c2nc([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 6, 7, 6, 7, 6, 6, 6, 6, 1, 1, 1, 1, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 2.929664134979248, 1.914790391921997, -0.32168641686439514 ], [ 2.6742372512817383, 0.02641919255256653, -0.2736339569091797 ], [ 3.6841626167297363, -0.8485183119773865, -0.12415140867233276 ], [ 5.1041388511657715, -0.617343008518219, 0.074847750365734...
26	5	1	[H]/C(=C(Br)\C([H])=N\N1C([H])([H])C([H])([H])N(c2nc([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 6, 7, 6, 7, 6, 6, 6, 6, 1, 1, 1, 1, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 2.8895912170410156, 2.009795665740967, 0.2261897176504135 ], [ 2.676600217819214, 0.11623427271842957, 0.2612340450286865 ], [ 3.7049574851989746, -0.7440086007118225, 0.1553466022014618 ], [ 5.121541976928711, -0.4972149729728699, -0.04704184830188751 ...
27	5	2	[H]/C(=C(Br)\C([H])=N\N1C([H])([H])C([H])([H])N(c2nc([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 6, 7, 6, 7, 6, 6, 6, 6, 1, 1, 1, 1, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 1.043201208114624, 1.3251428604125977, -1.7440507411956787 ], [ 0.9242383241653442, 1.0904409885406494, 0.13901618123054504 ], [ 1.9690619707107544, 0.729508638381958, 0.9017220735549927 ], [ 3.3275914192199707, 0.3847283720970154, 0.5195727348327637 ]...
28	5	3	[H]/C(=C(Br)\C([H])=N\N1C([H])([H])C([H])([H])N(c2nc([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 6, 7, 6, 7, 6, 6, 6, 6, 1, 1, 1, 1, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ -1.034651756286621, -2.0140230655670166, 0.9767757058143616 ], [ -0.8801044225692749, -1.028615951538086, -0.6418020725250244 ], [ -1.8963115215301514, -0.32746079564094543, -1.16977059841156 ], [ -3.2632298469543457, -0.1789822280406952, -0.699926733970...
29	5	4	[H]/C(=C(Br)\C([H])=N\N1C([H])([H])C([H])([H])N(c2nc([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 6, 7, 6, 7, 6, 6, 6, 6, 1, 1, 1, 1, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 1.0246285200119019, 2.043938159942627, -0.947967529296875 ], [ 0.8663047552108765, 1.0435940027236938, 0.6610043048858643 ], [ 1.8810724020004272, 0.33663123846054077, 1.1838418245315552 ], [ 3.2460837364196777, 0.18596148490905762, 0.709094762802124 ]...
30	6	0	[H]/C(=C(Br)\C([H])=N\N([H])c1nn2c([H])nnc2c([H])c1[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 7, 7, 6, 7, 7, 6, 6, 6, 1, 1, 1, 1, 1 ]	[ [ -1.1729047298431396, -1.5801587104797363, 0.1547606736421585 ], [ -1.363450050354004, 0.3001512289047241, -0.07066333293914795 ], [ -2.5521531105041504, 0.9278287887573242, -0.11892901360988617 ], [ -3.8969850540161133, 0.38449162244796753, -0.0698940381...
31	6	1	[H]/C(=C(Br)\C([H])=N\N([H])c1nn2c([H])nnc2c([H])c1[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 7, 7, 6, 7, 7, 6, 6, 6, 1, 1, 1, 1, 1 ]	[ [ 3.182344675064087, 2.748183488845825, -0.10115618258714676 ], [ 1.8108702898025513, 1.416761040687561, -0.038843750953674316 ], [ 2.062166690826416, 0.09591656923294067, -0.013180498965084553 ], [ 3.323827028274536, -0.616247832775116, 0.0263483375310897...
32	6	2	[H]/C(=C(Br)\C([H])=N\N([H])c1nn2c([H])nnc2c([H])c1[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 7, 7, 6, 7, 7, 6, 6, 6, 1, 1, 1, 1, 1 ]	[ [ 3.210420608520508, 2.915768623352051, 0.0032334206625819206 ], [ 1.8819681406021118, 1.5426981449127197, -0.004098905716091394 ], [ 2.1174399852752686, 0.21494567394256592, -0.006071134936064482 ], [ 3.306417226791382, -0.6028963327407837, -0.00253071030...
33	6	3	[H]/C(=C(Br)\C([H])=N\N([H])c1nn2c([H])nnc2c([H])c1[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 7, 7, 6, 7, 7, 6, 6, 6, 1, 1, 1, 1, 1 ]	[ [ -2.2240025997161865, 2.4408459663391113, 0.11154279112815857 ], [ -1.3001697063446045, 0.7809385061264038, -0.0056119803339242935 ], [ -1.9183008670806885, -0.4126617908477783, -0.04320116341114044 ], [ -3.333775520324707, -0.7341709733009338, -0.0533865...
34	6	4	[H]/C(=C(Br)\C([H])=N\N([H])c1nn2c([H])nnc2c([H])c1[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 7, 7, 6, 7, 7, 6, 6, 6, 1, 1, 1, 1, 1 ]	[ [ -1.3934575319290161, -2.4081685543060303, 0.11872963607311249 ], [ -1.1102410554885864, -0.523887038230896, -0.019385840743780136 ], [ -2.11125111579895, 0.3718925714492798, -0.050248123705387115 ], [ -3.5475361347198486, 0.17111974954605103, -0.03684663...
35	7	0	[H]/C(=C(Br)\C([H])=N\N([H])c1nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])n1)c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 7, 6, 7, 6, 7, 7, 6, 1, 6, 1, 8, 6, 1, 6, 1, 1, 1, 1, 1, 7, 6, 1, 6, 1, 8, 6, 1, 6, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 4.35585880279541, 2.911320924758911, 0.4205516576766968 ], [ 3.5998294353485107, 1.2028193473815918, 0.06321204453706741 ], [ 4.3345537185668945, 0.09937375783920288, -0.1601816713809967 ], [ 5.7753682136535645, -0.06920760869979858, -0.232106551527977 ...
36	7	1	[H]/C(=C(Br)\C([H])=N\N([H])c1nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])n1)c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 7, 6, 7, 6, 7, 7, 6, 1, 6, 1, 8, 6, 1, 6, 1, 1, 1, 1, 1, 7, 6, 1, 6, 1, 8, 6, 1, 6, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 4.139208793640137, 1.558480978012085, 0.36939242482185364 ], [ 3.596820592880249, -0.23555190861225128, -0.010205380618572235 ], [ 4.462894439697266, -1.2520592212677002, -0.14651793241500854 ], [ 5.913004398345947, -1.2613728046417236, -0.09618409723043...
37	7	2	[H]/C(=C(Br)\C([H])=N\N([H])c1nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])n1)c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 7, 6, 7, 6, 7, 7, 6, 1, 6, 1, 8, 6, 1, 6, 1, 1, 1, 1, 1, 7, 6, 1, 6, 1, 8, 6, 1, 6, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 4.129892349243164, 1.6151742935180664, -0.05807243287563324 ], [ 3.607185125350952, -0.22431400418281555, -0.05302251875400543 ], [ 4.4857964515686035, -1.23844575881958, -0.013269852846860886 ], [ 5.933717727661133, -1.2226920127868652, 0.07929203659296...
38	7	3	[H]/C(=C(Br)\C([H])=N\N([H])c1nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])n1)c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 7, 6, 7, 6, 7, 7, 6, 1, 6, 1, 8, 6, 1, 6, 1, 1, 1, 1, 1, 7, 6, 1, 6, 1, 8, 6, 1, 6, 1, 1, 1, 1, 1, 1, 1 ]	[ [ -3.648148536682129, -0.8873787522315979, 0.29298850893974304 ], [ -3.818040132522583, 0.9752392172813416, -0.05057104676961899 ], [ -4.9973602294921875, 1.6116160154342651, -0.16466942429542542 ], [ -6.354222774505615, 1.1158454418182373, -0.021383002400...
39	7	4	[H]/C(=C(Br)\C([H])=N\N([H])c1nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])n1)c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 7, 6, 7, 6, 7, 7, 6, 1, 6, 1, 8, 6, 1, 6, 1, 1, 1, 1, 1, 7, 6, 1, 6, 1, 8, 6, 1, 6, 1, 1, 1, 1, 1, 1, 1 ]	[ [ -3.6487207412719727, -0.91661137342453, 0.1673184186220169 ], [ -3.8333916664123535, 0.9761501550674438, 0.1819170117378235 ], [ -5.013293743133545, 1.6133424043655396, 0.0806732103228569 ], [ -6.362727642059326, 1.0855324268341064, -0.01091846078634262 ...
40	8	0	[H]/C(=C(Br)\C([H])=N\N([H])c1nc2c([H])c([H])c([H])c([H])c2n1[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 7, 6, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 1.4565024375915527, 1.2682143449783325, -0.09475842118263245 ], [ 1.8391306400299072, -0.5883653163909912, 0.09318745881319046 ], [ 3.0877230167388916, -1.0870176553726196, 0.11908324807882309 ], [ 4.366787910461426, -0.40201589465141296, 0.0700443238019...
41	8	1	[H]/C(=C(Br)\C([H])=N\N([H])c1nc2c([H])c([H])c([H])c([H])c2n1[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 7, 6, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 3.8634941577911377, 2.7205066680908203, -0.06201636791229248 ], [ 2.3651509284973145, 1.531036376953125, -0.04686759039759636 ], [ 2.4917821884155273, 0.1921631097793579, -0.044192202389240265 ], [ 3.6830849647521973, -0.6333054304122925, 0.0045477394014...
42	9	0	[H]/C(=C(Br)\C([H])=N\n1c([H])nnc1[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 7, 7, 6, 1, 1, 1 ]	[ [ -0.5962103605270386, -2.852320432662964, -0.17629891633987427 ], [ 0.22537046670913696, -1.133550763130188, -0.03280887380242348 ], [ -0.45945313572883606, 0.024057388305664062, 0.0248231440782547 ], [ -1.8848912715911865, 0.2717302441596985, 0.042331404...
43	9	1	[H]/C(=C(Br)\C([H])=N\n1c([H])nnc1[H])c1c([H])c([H])c([H])c([H])c1[H]	[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 7, 7, 6, 1, 1, 1 ]	[ [ 0.24658209085464478, -2.191239356994629, 0.2312174290418625 ], [ 0.39245274662971497, -0.3109422028064728, -0.004391975700855255 ], [ -0.6602505445480347, 0.5264724493026733, -0.08114467561244965 ], [ -2.0821266174316406, 0.24972254037857056, -0.05863828...
44	10	0	[H][C@]1(Br)[C@]([H])(Br)[C@@]([H])(Br)[C@]([H])(Br)[C@@]([H])(Br)[C@]1([H])Br	[ 35, 6, 6, 6, 6, 6, 6, 1, 35, 1, 35, 35, 35, 1, 1, 1, 35, 1 ]	[ [ 2.8636889457702637, 1.5909397602081299, 0.4801241159439087 ], [ 1.2661352157592773, 0.7034333348274231, -0.23455022275447845 ], [ 1.242262363433838, -0.7447847723960876, 0.23454785346984863 ], [ -0.023871347308158875, -1.4482253789901733, -0.234536156058...
45	10	1	[H][C@]1(Br)[C@]([H])(Br)[C@@]([H])(Br)[C@]([H])(Br)[C@@]([H])(Br)[C@]1([H])Br	[ 35, 6, 6, 6, 6, 6, 6, 1, 35, 1, 35, 35, 35, 1, 1, 1, 35, 1 ]	[ [ 2.0797557830810547, 1.2526471614837646, 1.5671582221984863 ], [ 0.1607118546962738, 0.9271177053451538, 1.1598597764968872 ], [ -0.16063208878040314, 1.4680460691452026, -0.22296267747879028 ], [ 0.160625621676445, 0.5409365892410278, -1.3828421831130981...
46	10	2	[H][C@]1(Br)[C@]([H])(Br)[C@@]([H])(Br)[C@]([H])(Br)[C@@]([H])(Br)[C@]1([H])Br	[ 35, 6, 6, 6, 6, 6, 6, 1, 35, 1, 35, 35, 35, 1, 1, 1, 35, 1 ]	[ [ -1.5163981914520264, -2.8136117458343506, -0.6997051239013672 ], [ -0.7594214081764221, -1.1647552251815796, 0.05193346366286278 ], [ 0.7595831751823425, -1.1646406650543213, -0.05180206894874573 ], [ 1.331337571144104, 0.02925431728363037, 0.70984214544...
47	11	0	[H]c1c([H])c([H])c(C([H])([H])Sc2nc3[s+]c4c(c-3c3n2C([H])([H])[C@@]([H])(C([H])([H])Br)O3)C([H])([H])C([H])([H])C([H])([H])C4([H])[H])c([H])c1[H]	[ 35, 6, 6, 1, 6, 7, 6, 6, 6, 6, 6, 1, 6, 6, 1, 6, 1, 1, 1, 1, 1, 1, 16, 6, 7, 6, 16, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 8, 1, 1, 1, 1 ]	[ [ -0.6516379117965698, -3.0114612579345703, -1.5521446466445923 ], [ 0.02722272276878357, -4.271480560302734, -0.2151654064655304 ], [ 0.2275015115737915, -3.5679149627685547, 1.1236940622329712 ], [ 0.6376401782035828, -4.281879901885986, 1.84489607810974...
48	11	1	[H]c1c([H])c([H])c(C([H])([H])Sc2nc3[s+]c4c(c-3c3n2C([H])([H])[C@@]([H])(C([H])([H])Br)O3)C([H])([H])C([H])([H])C([H])([H])C4([H])[H])c([H])c1[H]	[ 35, 6, 6, 1, 6, 7, 6, 6, 6, 6, 6, 1, 6, 6, 1, 6, 1, 1, 1, 1, 1, 1, 16, 6, 7, 6, 16, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 8, 1, 1, 1, 1 ]	[ [ -0.7972273826599121, -2.975680112838745, -1.512324571609497 ], [ -0.15231949090957642, -4.256167411804199, -0.17720836400985718 ], [ 0.09037742018699646, -3.5553829669952393, 1.1562148332595825 ], [ 0.4794258177280426, -4.2821245193481445, 1.876201987266...
49	11	2	[H]c1c([H])c([H])c(C([H])([H])Sc2nc3[s+]c4c(c-3c3n2C([H])([H])[C@@]([H])(C([H])([H])Br)O3)C([H])([H])C([H])([H])C([H])([H])C4([H])[H])c([H])c1[H]	[ 35, 6, 6, 1, 6, 7, 6, 6, 6, 6, 6, 1, 6, 6, 1, 6, 1, 1, 1, 1, 1, 1, 16, 6, 7, 6, 16, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 8, 1, 1, 1, 1 ]	[ [ -3.3442277908325195, -2.6990902423858643, 1.2787346839904785 ], [ -3.5936331748962402, -3.1078898906707764, -0.6188955307006836 ], [ -2.4351773262023926, -2.5443687438964844, -1.4361375570297241 ], [ -2.6183619499206543, -2.7393441200256348, -2.497714042...
50	11	3	[H]c1c([H])c([H])c(C([H])([H])Sc2nc3[s+]c4c(c-3c3n2C([H])([H])[C@@]([H])(C([H])([H])Br)O3)C([H])([H])C([H])([H])C([H])([H])C4([H])[H])c([H])c1[H]	[ 35, 6, 6, 1, 6, 7, 6, 6, 6, 6, 6, 1, 6, 6, 1, 6, 1, 1, 1, 1, 1, 1, 16, 6, 7, 6, 16, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 8, 1, 1, 1, 1 ]	[ [ -3.2930874824523926, -2.753636360168457, 1.2787017822265625 ], [ -3.537813663482666, -3.167912244796753, -0.6182971596717834 ], [ -2.39442777633667, -2.5783188343048096, -1.4383392333984375 ], [ -2.575892925262451, -2.777078628540039, -2.499478340148926 ...
51	11	4	[H]c1c([H])c([H])c(C([H])([H])Sc2nc3[s+]c4c(c-3c3n2C([H])([H])[C@@]([H])(C([H])([H])Br)O3)C([H])([H])C([H])([H])C([H])([H])C4([H])[H])c([H])c1[H]	[ 35, 6, 6, 1, 6, 7, 6, 6, 6, 6, 6, 1, 6, 6, 1, 6, 1, 1, 1, 1, 1, 1, 16, 6, 7, 6, 16, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 8, 1, 1, 1, 1 ]	[ [ 0.04912121593952179, -3.17533802986145, 1.542648196220398 ], [ -0.7512520551681519, -4.267123699188232, 0.12674841284751892 ], [ -0.8322145938873291, -3.4705288410186768, -1.1718412637710571 ], [ -1.3241978883743286, -4.081277370452881, -1.93568992614746...
52	12	0	[H]c1c([H])c([H])c2c([H])c(OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])Br)c([H])c([H])c2c1[H]	[ 35, 6, 6, 8, 6, 6, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 4.352653503417969, 1.8732609748840332, -0.17694449424743652 ], [ 3.943258285522461, 0.0074787139892578125, 0.15923479199409485 ], [ 3.265873432159424, -0.5961245894432068, -1.0668234825134277 ], [ 2.9839229583740234, -1.9661011695861816, -0.8898375034332...
53	12	1	[H]c1c([H])c([H])c2c([H])c(OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])Br)c([H])c([H])c2c1[H]	[ 35, 6, 6, 8, 6, 6, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ -3.5019731521606445, -2.2644400596618652, -0.06813017278909683 ], [ -2.8686881065368652, -0.6345946788787842, -0.9005131125450134 ], [ -3.5226380825042725, 0.5688437223434448, -0.22568818926811218 ], [ -3.1746106147766113, 1.7951021194458008, -0.83010208...
54	12	2	[H]c1c([H])c([H])c2c([H])c(OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])Br)c([H])c([H])c2c1[H]	[ 35, 6, 6, 8, 6, 6, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 3.9780261516571045, 2.2858338356018066, -0.22440063953399658 ], [ 3.4246480464935303, 0.5266380310058594, -0.8208264112472534 ], [ 4.066703796386719, -0.5393505096435547, 0.06118086725473404 ], [ 3.746664047241211, -1.8404886722564697, -0.381700992584228...
55	12	3	[H]c1c([H])c([H])c2c([H])c(OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])Br)c([H])c([H])c2c1[H]	[ 35, 6, 6, 8, 6, 6, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 4.059780120849609, 2.259833812713623, 0.23038071393966675 ], [ 3.4621434211730957, 0.5094196200370789, 0.8099537491798401 ], [ 4.0908966064453125, -0.5650588870048523, -0.07127737998962402 ], [ 3.7477400302886963, -1.8620591163635254, 0.36569204926490784...
56	12	4	[H]c1c([H])c([H])c2c([H])c(OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])Br)c([H])c([H])c2c1[H]	[ 35, 6, 6, 8, 6, 6, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ [ 3.08620548248291, 2.5577516555786133, -0.05876825749874115 ], [ 3.4340128898620605, 0.6602756977081299, -0.2504914700984955 ], [ 3.0163612365722656, -0.06660163402557373, 1.0234711170196533 ], [ 3.2507758140563965, -1.4544448852539062, 0.933961808681488 ...
57	13	0	[H]c1c([H])c([H])c2c(Br)n([H])nc2c1[H]	[ 35, 6, 7, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1 ]	[ [ 3.6647849082946777, 0.25230833888053894, 3.545800097981555e-7 ], [ 1.9316418170928955, -0.4532988965511322, -4.109200233415322e-7 ], [ 1.7099761962890625, -1.7816932201385498, -6.929199685146159e-7 ], [ 0.4258406162261963, -2.103605031967163, 2.324800050...
58	14	0	[H]c1nc2nc(-c3c([H])c([H])c4c(c3[H])OC([H])([H])O4)c(Br)n2c([H])c1[H]	[ 35, 6, 6, 7, 6, 7, 6, 6, 6, 7, 1, 1, 1, 6, 6, 6, 6, 6, 6, 1, 8, 6, 8, 1, 1, 1, 1 ]	[ [ -1.2791630029678345, -2.7562787532806396, 0.17844539880752563 ], [ -1.526402473449707, -0.9005414247512817, 0.029263736680150032 ], [ -0.6460940837860107, 0.17890119552612305, 0.007444854825735092 ], [ -1.3553798198699951, 1.3312196731567383, -0.04620675...
59	14	1	[H]c1nc2nc(-c3c([H])c([H])c4c(c3[H])OC([H])([H])O4)c(Br)n2c([H])c1[H]	[ 35, 6, 6, 7, 6, 7, 6, 6, 6, 7, 1, 1, 1, 6, 6, 6, 6, 6, 6, 1, 8, 6, 8, 1, 1, 1, 1 ]	[ [ 1.992417335510254, 2.7324423789978027, -0.19020672142505646 ], [ 1.7738187313079834, 0.8756816983222961, -0.01619255542755127 ], [ 0.6523065567016602, 0.054028213024139404, 0.06948057562112808 ], [ 1.0495078563690186, -1.2393759489059448, 0.1104921102523...
60	15	0	[H]c1c([H])c([H])c(-c2nc3n(c2Br)C([H])([H])c2c([H])c([H])c([H])c([H])c2-3)c([H])c1[H]	[ 35, 6, 6, 7, 6, 7, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1 ]	[ [ -1.4160254001617432, -3.131488084793091, -0.10597850382328033 ], [ -0.6680994033813477, -1.414368748664856, -0.006792521104216576 ], [ -1.196805715560913, -0.1282137632369995, 0.020871669054031372 ], [ -0.1696787178516388, 0.7704978585243225, 0.030822604...
61	16	0	[H]n1nnc2c(Br)c(Br)c(Br)c(Br)c21	[ 35, 6, 6, 6, 7, 7, 7, 6, 6, 6, 35, 35, 1, 35 ]	[ [ -1.7560385465621948, -3.2244784832000732, -0.000032779389584902674 ], [ -0.8379969000816345, -1.5782160758972168, 0.00010123811080120504 ], [ -1.5600154399871826, -0.3959367275238037, 0.000060194208344910294 ], [ -0.8386511206626892, 0.8013356924057007, ...
62	17	0	[H]c1nc2nc(C([H])([H])Sc3nc4c([H])c([H])c([H])c([H])c4o3)c(Br)n2c([H])c1[H]	[ 35, 6, 6, 7, 6, 7, 6, 6, 6, 7, 1, 1, 1, 6, 1, 1, 16, 6, 7, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1 ]	[ [ -1.3726136684417725, -0.7224335670471191, -2.604374408721924 ], [ -1.7810792922973633, 0.3670034408569336, -1.1475105285644531 ], [ -1.5138826370239258, 1.7058134078979492, -0.9171338081359863 ], [ -2.017845630645752, 2.0823965072631836, 0.27357220649719...
63	17	1	[H]c1nc2nc(C([H])([H])Sc3nc4c([H])c([H])c([H])c([H])c4o3)c(Br)n2c([H])c1[H]	[ 35, 6, 6, 7, 6, 7, 6, 6, 6, 7, 1, 1, 1, 6, 1, 1, 16, 6, 7, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1 ]	[ [ -0.6045023202896118, -1.3730579614639282, 0.345852792263031 ], [ -1.9421051740646362, -0.10155704617500305, 0.009729355573654175 ], [ -1.8684494495391846, 1.2148542404174805, -0.42031145095825195 ], [ -3.1050868034362793, 1.7389177083969116, -0.521612763...
64	17	2	[H]c1nc2nc(C([H])([H])Sc3nc4c([H])c([H])c([H])c([H])c4o3)c(Br)n2c([H])c1[H]	[ 35, 6, 6, 7, 6, 7, 6, 6, 6, 7, 1, 1, 1, 6, 1, 1, 16, 6, 7, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1 ]	[ [ 1.5798773765563965, 2.5004780292510986, -1.583195447921753 ], [ 1.8621444702148438, 1.3515605926513672, -0.13106533885002136 ], [ 1.5755289793014526, 1.4930930137634277, 1.216544508934021 ], [ 1.9589879512786865, 0.3948531150817871, 1.892061710357666 ]...
65	17	3	[H]c1nc2nc(C([H])([H])Sc3nc4c([H])c([H])c([H])c([H])c4o3)c(Br)n2c([H])c1[H]	[ 35, 6, 6, 7, 6, 7, 6, 6, 6, 7, 1, 1, 1, 6, 1, 1, 16, 6, 7, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1 ]	[ [ -2.659693956375122, -2.1236886978149414, 1.4851373434066772 ], [ -2.2878129482269287, -1.0160317420959473, 0.02645471692085266 ], [ -1.8280236721038818, -1.32504141330719, -1.2428640127182007 ], [ -1.6855177879333496, -0.20524197816848755, -1.97452449798...
66	17	4	[H]c1nc2nc(C([H])([H])Sc3nc4c([H])c([H])c([H])c([H])c4o3)c(Br)n2c([H])c1[H]	[ 35, 6, 6, 7, 6, 7, 6, 6, 6, 7, 1, 1, 1, 6, 1, 1, 16, 6, 7, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1 ]	[ [ -4.43679666519165, 2.3339524269104004, 0.03331375867128372 ], [ -3.2676005363464355, 0.8731114864349365, 0.13801763951778412 ], [ -1.9258646965026855, 0.8172836303710938, 0.48243892192840576 ], [ -1.489022135734558, -0.4552929997444153, 0.431917190551757...
67	18	0	[H]c1oc(-c2nnc(SC([H])([H])c3nc4c([H])c([H])c([H])c([H])n4c3Br)o2)c([H])c1[H]	[ 35, 6, 6, 7, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 6, 1, 1, 16, 6, 7, 7, 6, 6, 6, 6, 6, 8, 1, 1, 1, 8 ]	[ [ -2.783451557159424, -1.818014144897461, -1.931793451309204 ], [ -2.5530104637145996, -0.9663297533988953, -0.29023826122283936 ], [ -2.1161699295043945, -1.4629852771759033, 0.9236987829208374 ], [ -2.119889259338379, -0.48331719636917114, 1.847870349884...
68	18	1	[H]c1oc(-c2nnc(SC([H])([H])c3nc4c([H])c([H])c([H])c([H])n4c3Br)o2)c([H])c1[H]	[ 35, 6, 6, 7, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 6, 1, 1, 16, 6, 7, 7, 6, 6, 6, 6, 6, 8, 1, 1, 1, 8 ]	[ [ 2.8663432598114014, 1.645179033279419, 2.1135592460632324 ], [ 2.6085660457611084, 0.8703758120536804, 0.43833670020103455 ], [ 2.1899101734161377, 1.4319193363189697, -0.7535324096679688 ], [ 2.1609745025634766, 0.4922352433204651, -1.7179549932479858 ...
69	18	2	[H]c1oc(-c2nnc(SC([H])([H])c3nc4c([H])c([H])c([H])c([H])n4c3Br)o2)c([H])c1[H]	[ 35, 6, 6, 7, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 6, 1, 1, 16, 6, 7, 7, 6, 6, 6, 6, 6, 8, 1, 1, 1, 8 ]	[ [ -0.7177990674972534, -1.4192204475402832, 0.14604347944259644 ], [ -2.0908758640289307, -0.14217868447303772, 0.13657107949256897 ], [ -2.0642199516296387, 1.229162573814392, 0.327487587928772 ], [ -3.309886932373047, 1.7292016744613647, 0.21446646749973...
70	18	3	[H]c1oc(-c2nnc(SC([H])([H])c3nc4c([H])c([H])c([H])c([H])n4c3Br)o2)c([H])c1[H]	[ 35, 6, 6, 7, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 6, 1, 1, 16, 6, 7, 7, 6, 6, 6, 6, 6, 8, 1, 1, 1, 8 ]	[ [ 1.7040259838104248, 2.145782947540283, -1.8943932056427002 ], [ 2.1992273330688477, 1.177828311920166, -0.3709401786327362 ], [ 2.086315155029297, 1.479576826095581, 0.9737317562103271 ], [ 2.576476573944092, 0.4682561755180359, 1.7128962278366089 ], ...
71	18	4	[H]c1oc(-c2nnc(SC([H])([H])c3nc4c([H])c([H])c([H])c([H])n4c3Br)o2)c([H])c1[H]	[ 35, 6, 6, 7, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 6, 1, 1, 16, 6, 7, 7, 6, 6, 6, 6, 6, 8, 1, 1, 1, 8 ]	[ [ -1.743461012840271, -2.1726577281951904, 1.8649176359176636 ], [ -2.215524673461914, -1.1809216737747192, 0.3496043086051941 ], [ -2.0765202045440674, -1.458561897277832, -0.9977207183837891 ], [ -2.5584769248962402, -0.4369211494922638, -1.7281289100646...
72	19	0	[H]c1sc2nc(C([H])([H])Sc3nnc([H])n3-c3c([H])c([H])c([H])c([H])c3[H])c(Br)n2c1[H]	[ 35, 6, 6, 7, 6, 7, 6, 6, 16, 1, 1, 6, 1, 1, 16, 6, 7, 7, 6, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]	[ [ -2.1720333099365234, -2.6637203693389893, -0.2223641276359558 ], [ -1.3311270475387573, -1.2122023105621338, -1.0438636541366577 ], [ -0.15320274233818054, -1.118969440460205, -1.757240891456604 ], [ 0.06315186619758606, 0.175165593624115, -2.12681198120...
73	19	1	[H]c1sc2nc(C([H])([H])Sc3nnc([H])n3-c3c([H])c([H])c([H])c([H])c3[H])c(Br)n2c1[H]	[ 35, 6, 6, 7, 6, 7, 6, 6, 16, 1, 1, 6, 1, 1, 16, 6, 7, 7, 6, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]	[ [ -4.257804870605469, -1.8850483894348145, 0.11489591747522354 ], [ -2.9351255893707275, -0.6141914129257202, 0.4429440498352051 ], [ -1.6554977893829346, -0.7419652342796326, 0.9398923516273499 ], [ -1.0580288171768188, 0.48538655042648315, 1.009198188781...

0

[H]C(/C(Br)=N/N([H])c1nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])n1)=C(\[H])c1c([H])c([H])c([H])c([H])c1[H]

[ 35, 6, 7, 7, 6, 7, 6, 7, 6, 7, 7, 6, 1, 6, 1, 8, 6, 1, 6, 1, 1, 1, 1, 1, 7, 6, 1, 6, 1, 8, 6, 1, 6, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1 ]

[ [ -4.1021246910095215, -3.848296880722046, 0.7479456067085266 ], [ -3.877310276031494, -1.8746705055236816, 0.5120255351066589 ], [ -2.7378149032592773, -1.3686244487762451, 0.4322476387023926 ], [ -1.6009521484375, -2.0306272506713867, 0.45673516392707825...

1

0

1

[H]C(/C(Br)=N/N([H])c1nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])n1)=C(\[H])c1c([H])c([H])c([H])c([H])c1[H]

[ 35, 6, 7, 7, 6, 7, 6, 7, 6, 7, 7, 6, 1, 6, 1, 8, 6, 1, 6, 1, 1, 1, 1, 1, 7, 6, 1, 6, 1, 8, 6, 1, 6, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1 ]

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[H]C(/C(Br)=N/N([H])c1nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])n1)=C(\[H])c1c([H])c([H])c([H])c([H])c1[H]

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[H]C(/C(Br)=N/N([H])c1nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])n1)=C(\[H])c1c([H])c([H])c([H])c([H])c1[H]

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[H]C(/C(Br)=N/N([H])c1nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])n1)=C(\[H])c1c([H])c([H])c([H])c([H])c1[H]

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0

[H]C(=N\N1C([H])([H])C([H])([H])N(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])/C(Br)=C(/[H])c1c([H])c([H])c([H])c([H])c1[H]

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[H]C(=N\N1C([H])([H])C([H])([H])N(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])/C(Br)=C(/[H])c1c([H])c([H])c([H])c([H])c1[H]

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1

2

[H]C(=N\N1C([H])([H])C([H])([H])N(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])/C(Br)=C(/[H])c1c([H])c([H])c([H])c([H])c1[H]

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8

1

3

[H]C(=N\N1C([H])([H])C([H])([H])N(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])/C(Br)=C(/[H])c1c([H])c([H])c([H])c([H])c1[H]

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1

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[H]C(=N\N1C([H])([H])C([H])([H])N(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])/C(Br)=C(/[H])c1c([H])c([H])c([H])c([H])c1[H]

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10

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[H]C(=N\N([H])c1nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])n1)/C(Br)=C(/[H])c1c([H])c([H])c([H])c([H])c1[H]

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11

2

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[H]C(=N\N([H])c1nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])n1)/C(Br)=C(/[H])c1c([H])c([H])c([H])c([H])c1[H]

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12

2

[H]C(=N\N([H])c1nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])n1)/C(Br)=C(/[H])c1c([H])c([H])c([H])c([H])c1[H]

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13

2

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[H]C(=N\N([H])c1nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])n1)/C(Br)=C(/[H])c1c([H])c([H])c([H])c([H])c1[H]

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[H]C(=N\N([H])c1nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])n1)/C(Br)=C(/[H])c1c([H])c([H])c([H])c([H])c1[H]

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[H]/C(=C(Br)\C([H])=N\N1C([H])([H])C([H])([H])N(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])c1c([H])c([H])c([H])c([H])c1[H]

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19

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[H]/C(=C(Br)\C([H])=N\N1C([H])([H])C([H])([H])N(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])c1c([H])c([H])c([H])c([H])c1[H]

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[H]/C(=C(Br)\C([H])=N\N1C([H])([H])C([H])([H])N(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])c1c([H])c([H])c([H])c([H])c1[H]

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[H]/C(=C(Br)\C([H])=N\N1C([H])([H])C([H])([H])N(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])c1c([H])c([H])c([H])c([H])c1[H]

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[H]/C(=C(Br)\C([H])=N\N1C([H])([H])C([H])([H])N(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])c1c([H])c([H])c([H])c([H])c1[H]

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[H]/C(=C(Br)\C([H])=N\N1C([H])([H])C([H])([H])N(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])c1c([H])c([H])c([H])c([H])c1[H]

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[H]/C(=C(Br)\C([H])=N\N1C([H])([H])C([H])([H])N(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])c1c([H])c([H])c([H])c([H])c1[H]

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27

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[H]/C(=C(Br)\C([H])=N\N1C([H])([H])C([H])([H])N(c2nc([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])c1c([H])c([H])c([H])c([H])c1[H]

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[H]/C(=C(Br)\C([H])=N\N1C([H])([H])C([H])([H])N(c2nc([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])c1c([H])c([H])c([H])c([H])c1[H]

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29

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[H]/C(=C(Br)\C([H])=N\N1C([H])([H])C([H])([H])N(c2nc([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])c1c([H])c([H])c([H])c([H])c1[H]

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30

6

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[H]/C(=C(Br)\C([H])=N\N([H])c1nn2c([H])nnc2c([H])c1[H])c1c([H])c([H])c([H])c([H])c1[H]

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31

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[H]/C(=C(Br)\C([H])=N\N([H])c1nn2c([H])nnc2c([H])c1[H])c1c([H])c([H])c([H])c([H])c1[H]

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32

6

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[H]/C(=C(Br)\C([H])=N\N([H])c1nn2c([H])nnc2c([H])c1[H])c1c([H])c([H])c([H])c([H])c1[H]

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33

6

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[H]/C(=C(Br)\C([H])=N\N([H])c1nn2c([H])nnc2c([H])c1[H])c1c([H])c([H])c([H])c([H])c1[H]

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34

6

4

[H]/C(=C(Br)\C([H])=N\N([H])c1nn2c([H])nnc2c([H])c1[H])c1c([H])c([H])c([H])c([H])c1[H]

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35

7

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[H]/C(=C(Br)\C([H])=N\N([H])c1nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])n1)c1c([H])c([H])c([H])c([H])c1[H]

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36

7

1

[H]/C(=C(Br)\C([H])=N\N([H])c1nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])n1)c1c([H])c([H])c([H])c([H])c1[H]

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37

7

2

[H]/C(=C(Br)\C([H])=N\N([H])c1nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])n1)c1c([H])c([H])c([H])c([H])c1[H]

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38

7

3

[H]/C(=C(Br)\C([H])=N\N([H])c1nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])n1)c1c([H])c([H])c([H])c([H])c1[H]

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39

7

4

[H]/C(=C(Br)\C([H])=N\N([H])c1nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])n1)c1c([H])c([H])c([H])c([H])c1[H]

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40

8

0

[H]/C(=C(Br)\C([H])=N\N([H])c1nc2c([H])c([H])c([H])c([H])c2n1[H])c1c([H])c([H])c([H])c([H])c1[H]

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41

8

1

[H]/C(=C(Br)\C([H])=N\N([H])c1nc2c([H])c([H])c([H])c([H])c2n1[H])c1c([H])c([H])c([H])c([H])c1[H]

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42

9

0

[H]/C(=C(Br)\C([H])=N\n1c([H])nnc1[H])c1c([H])c([H])c([H])c([H])c1[H]

[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 7, 7, 6, 1, 1, 1 ]

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43

9

1

[H]/C(=C(Br)\C([H])=N\n1c([H])nnc1[H])c1c([H])c([H])c([H])c([H])c1[H]

[ 35, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 7, 7, 6, 7, 7, 6, 1, 1, 1 ]

[ [ 0.24658209085464478, -2.191239356994629, 0.2312174290418625 ], [ 0.39245274662971497, -0.3109422028064728, -0.004391975700855255 ], [ -0.6602505445480347, 0.5264724493026733, -0.08114467561244965 ], [ -2.0821266174316406, 0.24972254037857056, -0.05863828...

44

10

0

[H][C@]1(Br)[C@]([H])(Br)[C@@]([H])(Br)[C@]([H])(Br)[C@@]([H])(Br)[C@]1([H])Br

[ 35, 6, 6, 6, 6, 6, 6, 1, 35, 1, 35, 35, 35, 1, 1, 1, 35, 1 ]

[ [ 2.8636889457702637, 1.5909397602081299, 0.4801241159439087 ], [ 1.2661352157592773, 0.7034333348274231, -0.23455022275447845 ], [ 1.242262363433838, -0.7447847723960876, 0.23454785346984863 ], [ -0.023871347308158875, -1.4482253789901733, -0.234536156058...

45

10

1

[H][C@]1(Br)[C@]([H])(Br)[C@@]([H])(Br)[C@]([H])(Br)[C@@]([H])(Br)[C@]1([H])Br

[ 35, 6, 6, 6, 6, 6, 6, 1, 35, 1, 35, 35, 35, 1, 1, 1, 35, 1 ]

[ [ 2.0797557830810547, 1.2526471614837646, 1.5671582221984863 ], [ 0.1607118546962738, 0.9271177053451538, 1.1598597764968872 ], [ -0.16063208878040314, 1.4680460691452026, -0.22296267747879028 ], [ 0.160625621676445, 0.5409365892410278, -1.3828421831130981...

46

10

2

[H][C@]1(Br)[C@]([H])(Br)[C@@]([H])(Br)[C@]([H])(Br)[C@@]([H])(Br)[C@]1([H])Br

[ 35, 6, 6, 6, 6, 6, 6, 1, 35, 1, 35, 35, 35, 1, 1, 1, 35, 1 ]

[ [ -1.5163981914520264, -2.8136117458343506, -0.6997051239013672 ], [ -0.7594214081764221, -1.1647552251815796, 0.05193346366286278 ], [ 0.7595831751823425, -1.1646406650543213, -0.05180206894874573 ], [ 1.331337571144104, 0.02925431728363037, 0.70984214544...

47

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