| 11364421 |
| -OEChem-10052115113D |
|
|
| 77 81 0 1 0 0 0 0 0999 V2000 |
| -7.6269 -0.2899 0.0950 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.7523 -2.4786 0.2597 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.9122 3.0797 1.0857 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.1100 -0.8035 0.0855 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.9404 1.3007 -0.0703 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.2925 0.7404 -0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.5701 0.0780 -0.9831 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.1966 -0.6648 0.2831 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6813 3.0998 -0.2061 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.5008 2.2520 -0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1659 -1.8779 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.8625 -3.2188 0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.3803 -1.7312 1.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.8115 -4.0941 1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.8570 -3.1365 1.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.4477 -1.1030 -0.4055 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -3.6305 0.4995 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.4357 -1.3384 -1.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.4381 -0.0019 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5403 1.5530 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.4231 -1.4278 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.8038 -1.7528 -2.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.9288 -1.7740 -1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.5045 -0.6732 1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.5096 -0.5537 -1.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.0657 0.5104 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.0016 2.8324 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.8637 2.4263 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.8938 2.0218 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.1498 1.2089 -1.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.9243 -1.2469 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.6067 1.3882 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.7875 -0.3439 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.7956 1.8177 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.8859 0.9516 0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.5082 0.0928 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.5986 -0.7733 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.1646 3.4309 1.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4843 -1.9402 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7025 -3.1622 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.2158 -3.6669 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0326 -1.4132 2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.5486 -1.0250 1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.2674 -4.8085 1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.2598 -4.6725 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.8079 -3.3387 2.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.8443 -3.2535 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.8730 -1.9787 0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.1188 -0.4365 -2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7137 -2.1206 -2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.2006 -2.3620 0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.5225 -0.9290 -2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.7310 -2.0663 -3.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.2052 -2.5966 -1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.7091 -2.5422 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.1228 -2.2052 -1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.1070 -0.3141 2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.3246 -1.3644 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.9202 -0.8917 -2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.7088 0.1625 -2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.3016 1.2905 0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.8858 0.9476 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.6205 3.7205 -0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.7845 3.0450 -0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.6261 3.0135 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.8993 2.0847 0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.2896 0.3358 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.4118 1.9936 -1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.9746 1.6497 -1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.5721 0.8782 -2.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.2688 3.2384 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.8072 1.2396 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.3773 -0.2696 -1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.5062 -1.7741 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.3781 2.8307 2.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.9781 3.4008 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0814 4.4705 2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 19 2 0 0 0 0 |
| 2 31 2 0 0 0 0 |
| 3 34 1 0 0 0 0 |
| 3 38 1 0 0 0 0 |
| 4 11 1 0 0 0 0 |
| 4 16 1 0 0 0 0 |
| 4 17 1 0 0 0 0 |
| 5 19 1 0 0 0 0 |
| 5 20 1 0 0 0 0 |
| 5 28 1 0 0 0 0 |
| 6 17 2 0 0 0 0 |
| 6 29 1 0 0 0 0 |
| 7 25 1 0 0 0 0 |
| 7 26 1 0 0 0 0 |
| 7 30 1 0 0 0 0 |
| 8 21 1 0 0 0 0 |
| 8 31 1 0 0 0 0 |
| 8 67 1 0 0 0 0 |
| 9 27 1 0 0 0 0 |
| 9 29 2 0 0 0 0 |
| 10 29 1 0 0 0 0 |
| 10 32 1 0 0 0 0 |
| 10 71 1 0 0 0 0 |
| 11 12 1 0 0 0 0 |
| 11 13 1 0 0 0 0 |
| 11 39 1 0 0 0 0 |
| 12 14 1 0 0 0 0 |
| 12 40 1 0 0 0 0 |
| 12 41 1 0 0 0 0 |
| 13 15 1 0 0 0 0 |
| 13 42 1 0 0 0 0 |
| 13 43 1 0 0 0 0 |
| 14 15 1 0 0 0 0 |
| 14 44 1 0 0 0 0 |
| 14 45 1 0 0 0 0 |
| 15 46 1 0 0 0 0 |
| 15 47 1 0 0 0 0 |
| 16 18 1 0 0 0 0 |
| 16 19 1 0 0 0 0 |
| 16 48 1 0 0 0 0 |
| 17 20 1 0 0 0 0 |
| 18 22 1 0 0 0 0 |
| 18 49 1 0 0 0 0 |
| 18 50 1 0 0 0 0 |
| 20 27 2 0 0 0 0 |
| 21 23 1 0 0 0 0 |
| 21 24 1 0 0 0 0 |
| 21 51 1 0 0 0 0 |
| 22 52 1 0 0 0 0 |
| 22 53 1 0 0 0 0 |
| 22 54 1 0 0 0 0 |
| 23 25 1 0 0 0 0 |
| 23 55 1 0 0 0 0 |
| 23 56 1 0 0 0 0 |
| 24 26 1 0 0 0 0 |
| 24 57 1 0 0 0 0 |
| 24 58 1 0 0 0 0 |
| 25 59 1 0 0 0 0 |
| 25 60 1 0 0 0 0 |
| 26 61 1 0 0 0 0 |
| 26 62 1 0 0 0 0 |
| 27 63 1 0 0 0 0 |
| 28 64 1 0 0 0 0 |
| 28 65 1 0 0 0 0 |
| 28 66 1 0 0 0 0 |
| 30 68 1 0 0 0 0 |
| 30 69 1 0 0 0 0 |
| 30 70 1 0 0 0 0 |
| 31 33 1 0 0 0 0 |
| 32 34 2 0 0 0 0 |
| 32 36 1 0 0 0 0 |
| 33 35 2 0 0 0 0 |
| 33 37 1 0 0 0 0 |
| 34 35 1 0 0 0 0 |
| 35 72 1 0 0 0 0 |
| 36 37 2 0 0 0 0 |
| 36 73 1 0 0 0 0 |
| 37 74 1 0 0 0 0 |
| 38 75 1 0 0 0 0 |
| 38 76 1 0 0 0 0 |
| 38 77 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 11364421 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 1.2 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 2 |
| 27 |
| 24 |
| 16 |
| 47 |
| 30 |
| 42 |
| 4 |
| 100 |
| 69 |
| 26 |
| 96 |
| 23 |
| 102 |
| 50 |
| 89 |
| 6 |
| 37 |
| 11 |
| 74 |
| 80 |
| 7 |
| 95 |
| 67 |
| 3 |
| 61 |
| 28 |
| 78 |
| 49 |
| 99 |
| 59 |
| 57 |
| 65 |
| 64 |
| 68 |
| 55 |
| 97 |
| 48 |
| 56 |
| 83 |
| 58 |
| 101 |
| 8 |
| 88 |
| 76 |
| 51 |
| 15 |
| 54 |
| 60 |
| 93 |
| 14 |
| 31 |
| 79 |
| 25 |
| 1 |
| 90 |
| 39 |
| 71 |
| 92 |
| 21 |
| 33 |
| 75 |
| 103 |
| 84 |
| 86 |
| 18 |
| 43 |
| 72 |
| 62 |
| 34 |
| 53 |
| 19 |
| 73 |
| 12 |
| 52 |
| 87 |
| 63 |
| 46 |
| 17 |
| 82 |
| 70 |
| 9 |
| 5 |
| 81 |
| 104 |
| 13 |
| 94 |
| 20 |
| 41 |
| 85 |
| 29 |
| 32 |
| 98 |
| 77 |
| 10 |
| 44 |
| 36 |
| 38 |
| 40 |
| 91 |
| 45 |
| 22 |
| 66 |
| 35 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 36 |
| 1 -0.57 |
| 10 -0.6 |
| 11 0.37 |
| 16 0.43 |
| 17 0.41 |
| 19 0.57 |
| 2 -0.57 |
| 20 0.12 |
| 21 0.3 |
| 25 0.27 |
| 26 0.27 |
| 27 0.16 |
| 28 0.3 |
| 29 0.72 |
| 3 -0.36 |
| 30 0.27 |
| 31 0.54 |
| 32 0.1 |
| 33 0.09 |
| 34 0.08 |
| 35 -0.15 |
| 36 -0.15 |
| 37 -0.15 |
| 38 0.28 |
| 4 -0.84 |
| 5 -0.48 |
| 6 -0.62 |
| 63 0.15 |
| 67 0.37 |
| 7 -0.81 |
| 71 0.4 |
| 72 0.15 |
| 73 0.15 |
| 74 0.15 |
| 8 -0.73 |
| 9 -0.62 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 10.8 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 13 |
| 1 1 acceptor |
| 1 10 donor |
| 1 2 acceptor |
| 1 22 hydrophobe |
| 1 3 acceptor |
| 1 7 cation |
| 1 8 donor |
| 4 6 9 10 29 cation |
| 5 11 12 13 14 15 rings |
| 6 32 33 34 35 36 37 rings |
| 6 4 5 16 17 19 20 rings |
| 6 6 9 17 20 27 29 rings |
| 6 7 21 23 24 25 26 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 38 |
|
|
| > <PUBCHEM_ATOM_DEF_STEREO_COUNT> |
| 1 |
|
|
| > <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> |
| 7 |
|
|
| > <PUBCHEM_CONFORMER_ID> |
| 00AD684500000002 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 126.1052 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 66.002 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10190206 1 18191852463289416773 |
| 10940486 97 18114188561479617028 |
| 11007060 377 18335990770081813760 |
| 11756154 5 17895486911855766883 |
| 12107698 1 18272080600508416503 |
| 12645989 146 18201432644881324871 |
| 12857493 111 18413388756784772064 |
| 13811026 1 18411414046447590739 |
| 13947920 75 18114176428070574226 |
| 14040222 383 18334575758677895147 |
| 14394314 77 18263645070218236745 |
| 14931854 50 18260540091861552295 |
| 150020 25 18343592828911752446 |
| 15064986 266 18409734002072143209 |
| 15219648 12 14836408008277472124 |
| 15351339 4 18189606160200199635 |
| 15361156 5 18413389838936494029 |
| 15392192 29 18339655494166565321 |
| 15406563 185 18341602729175533162 |
| 21049683 271 18410858755213187972 |
| 21133410 171 17401146551952908411 |
| 21895439 516 18198923426915365758 |
| 23559900 14 18263359351227995873 |
| 24771750 20 18198343052227155380 |
| 249057 3 18040721363417699212 |
| 335352 9 18410290294842326933 |
| 3383291 50 18333732438293336627 |
| 395649 100 18187088386542730170 |
| 4073 2 18335700602296952760 |
| 44802255 64 16370714938448618547 |
| 49967989 163 18261409870537845230 |
| 5265222 85 18260271819418552432 |
| 5776283 40 18408044022028825930 |
| 58902169 19 17313396608773817726 |
| 6371380 46 18408599262553062267 |
| 70634741 139 18408327678875581888 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 729.55 |
| 25.07 |
| 4.06 |
| 1.48 |
| 36.98 |
| 0.15 |
| 0.43 |
| 2.45 |
| 10.22 |
| -4.11 |
| -1.62 |
| 0.34 |
| 0.63 |
| 0.43 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1558.821 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 400.9 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
