| 216239 |
| -OEChem-10052115113D |
|
|
| 48 50 0 0 0 0 0 0 0999 V2000 |
| 7.7854 2.0528 1.6778 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.6449 -0.6121 -1.8761 F 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.2926 1.3717 -1.2854 F 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.7282 -0.3356 -0.0110 F 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.6181 -2.3969 0.0885 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.3131 -0.0372 1.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.1711 2.2897 -1.7172 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.9721 -0.7178 -0.3445 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.8074 -1.4806 -0.6055 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.0459 0.8760 0.9036 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.8717 3.1925 -0.4250 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.1137 -0.0687 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.4730 0.4164 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.3322 -0.2336 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.5769 -1.7139 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.0361 0.7462 1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.2869 -2.1710 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.3955 1.2312 1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.2425 -2.5451 -1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.2374 -1.1063 0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.1770 1.3962 1.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6072 -2.7753 -1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6020 -1.3366 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6552 -0.6790 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.7590 0.2148 -0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.4264 -1.3058 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.2683 -0.1501 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.1022 0.9122 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.3718 -1.4007 1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.1564 -0.2825 1.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.9960 2.1637 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.9045 4.4851 -1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.3822 -0.8707 -1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.1325 0.9249 1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.1068 -1.2941 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.7226 -3.0206 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.7807 -0.4536 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.2323 -1.9556 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.1011 2.0284 2.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1356 -3.4262 -1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1017 -0.8721 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5423 -0.0769 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.5022 -2.3054 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.9192 -0.2900 2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.5452 3.0188 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.9286 4.7278 -1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.6556 4.4529 -1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.1857 5.2355 -0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 18 1 0 0 0 0 |
| 2 25 1 0 0 0 0 |
| 3 25 1 0 0 0 0 |
| 4 25 1 0 0 0 0 |
| 5 17 1 0 0 0 0 |
| 5 26 1 0 0 0 0 |
| 6 24 2 0 0 0 0 |
| 7 31 2 0 0 0 0 |
| 8 12 1 0 0 0 0 |
| 8 24 1 0 0 0 0 |
| 8 35 1 0 0 0 0 |
| 9 15 1 0 0 0 0 |
| 9 24 1 0 0 0 0 |
| 9 38 1 0 0 0 0 |
| 10 28 2 0 0 0 0 |
| 10 30 1 0 0 0 0 |
| 11 31 1 0 0 0 0 |
| 11 32 1 0 0 0 0 |
| 11 45 1 0 0 0 0 |
| 12 14 2 0 0 0 0 |
| 12 16 1 0 0 0 0 |
| 13 14 1 0 0 0 0 |
| 13 18 2 0 0 0 0 |
| 13 25 1 0 0 0 0 |
| 14 33 1 0 0 0 0 |
| 15 19 2 0 0 0 0 |
| 15 20 1 0 0 0 0 |
| 16 21 2 0 0 0 0 |
| 16 34 1 0 0 0 0 |
| 17 22 2 0 0 0 0 |
| 17 23 1 0 0 0 0 |
| 18 21 1 0 0 0 0 |
| 19 22 1 0 0 0 0 |
| 19 36 1 0 0 0 0 |
| 20 23 2 0 0 0 0 |
| 20 37 1 0 0 0 0 |
| 21 39 1 0 0 0 0 |
| 22 40 1 0 0 0 0 |
| 23 41 1 0 0 0 0 |
| 26 27 2 0 0 0 0 |
| 26 29 1 0 0 0 0 |
| 27 28 1 0 0 0 0 |
| 27 42 1 0 0 0 0 |
| 28 31 1 0 0 0 0 |
| 29 30 2 0 0 0 0 |
| 29 43 1 0 0 0 0 |
| 30 44 1 0 0 0 0 |
| 32 46 1 0 0 0 0 |
| 32 47 1 0 0 0 0 |
| 32 48 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 216239 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 1 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 1 |
| 49 |
| 75 |
| 137 |
| 62 |
| 110 |
| 23 |
| 116 |
| 66 |
| 92 |
| 114 |
| 67 |
| 144 |
| 28 |
| 136 |
| 35 |
| 99 |
| 124 |
| 42 |
| 125 |
| 106 |
| 147 |
| 82 |
| 104 |
| 126 |
| 107 |
| 149 |
| 60 |
| 87 |
| 94 |
| 6 |
| 96 |
| 135 |
| 16 |
| 131 |
| 101 |
| 83 |
| 138 |
| 84 |
| 108 |
| 127 |
| 91 |
| 3 |
| 142 |
| 122 |
| 52 |
| 51 |
| 132 |
| 129 |
| 11 |
| 88 |
| 130 |
| 100 |
| 73 |
| 80 |
| 57 |
| 140 |
| 37 |
| 113 |
| 86 |
| 145 |
| 43 |
| 56 |
| 63 |
| 64 |
| 133 |
| 85 |
| 105 |
| 93 |
| 48 |
| 90 |
| 40 |
| 55 |
| 18 |
| 89 |
| 68 |
| 53 |
| 143 |
| 72 |
| 78 |
| 121 |
| 120 |
| 4 |
| 119 |
| 29 |
| 74 |
| 61 |
| 103 |
| 150 |
| 27 |
| 45 |
| 30 |
| 128 |
| 38 |
| 123 |
| 41 |
| 71 |
| 117 |
| 139 |
| 97 |
| 77 |
| 46 |
| 111 |
| 59 |
| 109 |
| 95 |
| 98 |
| 146 |
| 7 |
| 148 |
| 141 |
| 24 |
| 65 |
| 134 |
| 26 |
| 115 |
| 14 |
| 118 |
| 70 |
| 15 |
| 39 |
| 17 |
| 112 |
| 8 |
| 102 |
| 32 |
| 58 |
| 47 |
| 22 |
| 20 |
| 81 |
| 34 |
| 54 |
| 44 |
| 69 |
| 36 |
| 33 |
| 76 |
| 25 |
| 10 |
| 21 |
| 79 |
| 2 |
| 5 |
| 9 |
| 31 |
| 19 |
| 13 |
| 50 |
| 12 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 45 |
| 1 -0.18 |
| 10 -0.62 |
| 11 -0.73 |
| 12 0.12 |
| 13 -0.14 |
| 14 -0.15 |
| 15 0.12 |
| 16 -0.15 |
| 17 0.08 |
| 18 0.18 |
| 19 -0.15 |
| 2 -0.34 |
| 20 -0.15 |
| 21 -0.15 |
| 22 -0.15 |
| 23 -0.15 |
| 24 0.69 |
| 25 1.16 |
| 26 0.08 |
| 27 -0.15 |
| 28 0.4 |
| 29 -0.15 |
| 3 -0.34 |
| 30 0.16 |
| 31 0.54 |
| 32 0.3 |
| 33 0.15 |
| 34 0.15 |
| 35 0.37 |
| 36 0.15 |
| 37 0.15 |
| 38 0.37 |
| 39 0.15 |
| 4 -0.34 |
| 40 0.15 |
| 41 0.15 |
| 42 0.15 |
| 43 0.15 |
| 44 0.15 |
| 45 0.37 |
| 5 -0.17 |
| 6 -0.57 |
| 7 -0.57 |
| 8 -0.55 |
| 9 -0.55 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 9 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 10 |
| 1 10 acceptor |
| 1 11 donor |
| 1 5 acceptor |
| 1 6 acceptor |
| 1 7 acceptor |
| 1 8 donor |
| 1 9 donor |
| 6 10 26 27 28 29 30 rings |
| 6 12 13 14 16 18 21 rings |
| 6 15 17 19 20 22 23 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 32 |
|
|
| > <PUBCHEM_ATOM_DEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_BOND_DEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_BOND_UDEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_ISOTOPIC_ATOM_COUNT> |
| 0 |
|
|
| > <PUBCHEM_COMPONENT_COUNT> |
| 1 |
|
|
| > <PUBCHEM_CACTVS_TAUTO_COUNT> |
| 6 |
|
|
| > <PUBCHEM_CONFORMER_ID> |
| 00034CAF00000001 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 95.3947 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 50.796 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10 15 18333452036999875035 |
| 10165383 225 18131357402406607675 |
| 10369192 42 18131919256831950087 |
| 10533779 1 18117268165698148269 |
| 10554248 39 16271937042822844348 |
| 10625338 131 18410849932859278080 |
| 10625338 86 18261114092612748056 |
| 10674148 151 18335138718334087018 |
| 11135926 11 16917075451365157183 |
| 11181472 205 18186523164572208092 |
| 13111901 25 17749116603292088668 |
| 1361 4 9799426515771144668 |
| 13726171 33 18192153699357850169 |
| 13782708 43 9295286161932073599 |
| 13878862 14 16415188023623458184 |
| 14040221 8 18260554455577232916 |
| 14251764 18 15213016085487808106 |
| 14294032 229 17895473605773290468 |
| 14400156 413 17417806293262163888 |
| 14598715 104 18343007913425090641 |
| 14647877 103 18187364299040738749 |
| 14849402 71 16516259564216515836 |
| 14856354 85 17458908253473212163 |
| 14919807 6 18340215072918787230 |
| 14951699 99 18187641358885845563 |
| 15145343 29 17968642831378118189 |
| 15183329 4 17531519970873712022 |
| 15328684 2 17313650594963295761 |
| 15419008 91 17917135204900729280 |
| 15444296 121 17822299015310716473 |
| 15604295 49 18268425905842895744 |
| 15803439 3 16916487183117135847 |
| 16728433 281 18270691857057019400 |
| 21353434 59 18260265213913132004 |
| 21756936 100 18260545645913688187 |
| 21781055 127 17822007606971475488 |
| 21859007 373 18341612594635796524 |
| 22149856 69 13262669289001193614 |
| 23522609 53 17096102371522025454 |
| 23559900 14 16772947159317714290 |
| 23569914 2 17055221433737344529 |
| 2838139 119 18341324565860680263 |
| 3525247 18 17465367622304792637 |
| 3711267 37 17530688736152306300 |
| 4046055 4 17478598466390926863 |
| 4073 2 18056479685318248378 |
| 4169191 19 17989493995909532683 |
| 437795 83 17774725264781050889 |
| 44802255 64 18273495685159772071 |
| 504843 32 17274818112440416959 |
| 58083652 198 16371283454193853175 |
| 58902169 19 14477243781789145449 |
| 59682541 35 11674882225700079430 |
| 6289498 60 18339913918292150640 |
| 9962374 69 12540987364025093275 |
| 999808 66 11386363734167062803 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 601.06 |
| 29.54 |
| 3.44 |
| 1.54 |
| 30.32 |
| 2.87 |
| 0.08 |
| 19.9 |
| 0.09 |
| -9 |
| -1.45 |
| 0.52 |
| 0.4 |
| 4.14 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1297.187 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 329.6 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
