| 51004351 |
| -OEChem-10052115113D |
|
|
| 73 81 0 1 0 0 0 0 0999 V2000 |
| 0.2469 -0.7898 2.5715 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.7195 0.3789 3.0266 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.9851 -0.3044 -2.0307 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5464 0.1853 -1.0942 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.3337 1.1189 1.1389 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.5161 -1.5925 0.8569 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.3326 -1.2988 0.5329 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.2917 1.9221 -2.2435 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.3903 0.4408 2.2308 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -1.8909 0.1707 1.8780 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 0.2705 -1.7641 1.5483 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -2.1560 -1.2565 1.3710 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -0.9427 -1.7712 0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.4832 0.8198 0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0799 -0.4661 0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.1734 1.8428 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.3232 -0.5397 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.1227 2.4544 0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.2227 1.2601 3.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.4405 -2.5708 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.2016 2.9041 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.3731 1.7608 -1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.9756 0.5106 -1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.5253 -1.9851 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.1810 2.7404 -1.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.9334 3.3393 1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.2054 0.6020 -1.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.4067 -3.9548 0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.1789 4.2428 -0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.4240 -2.1633 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.5597 -2.8539 -0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.4257 -0.5552 -0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.0488 0.6895 2.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.9189 4.6479 0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.1256 5.0979 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4514 -4.7651 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.5158 -4.2233 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.6635 -0.6363 -1.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.7071 0.2568 -1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7922 -1.6054 -2.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.8796 0.1806 -1.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.9645 -1.6817 -3.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.0082 -0.7887 -2.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.1755 0.9120 1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.3086 -2.7240 2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.3206 -1.9145 2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.7399 -1.1713 -0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1122 -2.7885 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.7725 2.2040 3.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.8353 1.4896 3.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.5567 0.6840 4.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.5632 3.5560 -1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.6463 3.1160 -2.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.7682 3.0291 1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.5804 -4.4029 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.9856 4.6165 -1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.3935 -2.3005 2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.4022 -1.7611 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.2989 -3.1393 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.4093 -2.4739 -1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.0549 2.2738 -2.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.1290 1.2392 1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.6723 -0.2023 2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.4602 1.3383 3.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.7368 5.3196 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.1260 6.1187 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4270 -5.8319 0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.3225 -4.8660 -0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.6174 1.0165 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.9850 -2.3060 -2.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.6922 0.8759 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.0648 -2.4364 -3.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.9210 -0.8481 -3.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 9 1 0 0 0 0 |
| 1 11 1 0 0 0 0 |
| 2 10 1 0 0 0 0 |
| 2 33 1 0 0 0 0 |
| 3 27 2 0 0 0 0 |
| 4 32 2 0 0 0 0 |
| 5 9 1 0 0 0 0 |
| 5 14 1 0 0 0 0 |
| 5 18 1 0 0 0 0 |
| 6 11 1 0 0 0 0 |
| 6 15 1 0 0 0 0 |
| 6 20 1 0 0 0 0 |
| 7 12 1 0 0 0 0 |
| 7 30 1 0 0 0 0 |
| 7 32 1 0 0 0 0 |
| 8 25 1 0 0 0 0 |
| 8 27 1 0 0 0 0 |
| 8 61 1 0 0 0 0 |
| 9 10 1 0 0 0 0 |
| 9 19 1 0 0 0 0 |
| 10 12 1 0 0 0 0 |
| 10 44 1 0 0 0 0 |
| 11 13 1 0 0 0 0 |
| 11 45 1 0 0 0 0 |
| 12 13 1 0 0 0 0 |
| 12 46 1 0 0 0 0 |
| 13 47 1 0 0 0 0 |
| 13 48 1 0 0 0 0 |
| 14 15 2 0 0 0 0 |
| 14 16 1 0 0 0 0 |
| 15 17 1 0 0 0 0 |
| 16 21 1 0 0 0 0 |
| 16 22 2 0 0 0 0 |
| 17 23 2 0 0 0 0 |
| 17 24 1 0 0 0 0 |
| 18 21 1 0 0 0 0 |
| 18 26 2 0 0 0 0 |
| 19 49 1 0 0 0 0 |
| 19 50 1 0 0 0 0 |
| 19 51 1 0 0 0 0 |
| 20 24 1 0 0 0 0 |
| 20 28 2 0 0 0 0 |
| 21 29 2 0 0 0 0 |
| 22 23 1 0 0 0 0 |
| 22 25 1 0 0 0 0 |
| 23 27 1 0 0 0 0 |
| 24 31 2 0 0 0 0 |
| 25 52 1 0 0 0 0 |
| 25 53 1 0 0 0 0 |
| 26 34 1 0 0 0 0 |
| 26 54 1 0 0 0 0 |
| 28 36 1 0 0 0 0 |
| 28 55 1 0 0 0 0 |
| 29 35 1 0 0 0 0 |
| 29 56 1 0 0 0 0 |
| 30 57 1 0 0 0 0 |
| 30 58 1 0 0 0 0 |
| 30 59 1 0 0 0 0 |
| 31 37 1 0 0 0 0 |
| 31 60 1 0 0 0 0 |
| 32 38 1 0 0 0 0 |
| 33 62 1 0 0 0 0 |
| 33 63 1 0 0 0 0 |
| 33 64 1 0 0 0 0 |
| 34 35 2 0 0 0 0 |
| 34 65 1 0 0 0 0 |
| 35 66 1 0 0 0 0 |
| 36 37 2 0 0 0 0 |
| 36 67 1 0 0 0 0 |
| 37 68 1 0 0 0 0 |
| 38 39 2 0 0 0 0 |
| 38 40 1 0 0 0 0 |
| 39 41 1 0 0 0 0 |
| 39 69 1 0 0 0 0 |
| 40 42 2 0 0 0 0 |
| 40 70 1 0 0 0 0 |
| 41 43 2 0 0 0 0 |
| 41 71 1 0 0 0 0 |
| 42 43 1 0 0 0 0 |
| 42 72 1 0 0 0 0 |
| 43 73 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 51004351 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 1 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 1 |
| 3 |
| 2 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 53 |
| 1 -0.56 |
| 10 0.28 |
| 11 0.54 |
| 12 0.3 |
| 14 -0.05 |
| 15 -0.05 |
| 16 -0.01 |
| 17 -0.01 |
| 18 -0.15 |
| 2 -0.56 |
| 20 -0.15 |
| 22 -0.14 |
| 23 0.09 |
| 25 0.44 |
| 26 -0.15 |
| 27 0.54 |
| 28 -0.15 |
| 29 -0.15 |
| 3 -0.57 |
| 30 0.3 |
| 31 -0.15 |
| 32 0.54 |
| 33 0.28 |
| 34 -0.15 |
| 35 -0.15 |
| 36 -0.15 |
| 37 -0.15 |
| 38 0.09 |
| 39 -0.15 |
| 4 -0.57 |
| 40 -0.15 |
| 41 -0.15 |
| 42 -0.15 |
| 43 -0.15 |
| 5 -0.04 |
| 54 0.15 |
| 55 0.15 |
| 56 0.15 |
| 6 -0.04 |
| 60 0.15 |
| 61 0.37 |
| 65 0.15 |
| 66 0.15 |
| 67 0.15 |
| 68 0.15 |
| 69 0.15 |
| 7 -0.66 |
| 70 0.15 |
| 71 0.15 |
| 72 0.15 |
| 73 0.15 |
| 8 -0.73 |
| 9 0.54 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 5.2 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 16 |
| 1 1 acceptor |
| 1 2 acceptor |
| 1 3 acceptor |
| 1 4 acceptor |
| 1 5 cation |
| 1 6 cation |
| 1 8 donor |
| 5 5 14 16 18 21 rings |
| 5 6 15 17 20 24 rings |
| 5 8 22 23 25 27 rings |
| 6 1 9 10 11 12 13 rings |
| 6 14 15 16 17 22 23 rings |
| 6 18 21 26 29 34 35 rings |
| 6 20 24 28 31 36 37 rings |
| 6 38 39 40 41 42 43 rings |
| 7 1 5 6 9 11 14 15 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 43 |
|
|
| > <PUBCHEM_ATOM_DEF_STEREO_COUNT> |
| 4 |
|
|
| > <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> |
| 2 |
|
|
| > <PUBCHEM_CONFORMER_ID> |
| 030A43BF00000001 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 189.8835 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 82.239 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10622 236 18196928864332999878 |
| 10675989 125 18334858333677870860 |
| 11115154 58 17846216692140624985 |
| 11135926 11 18262819440080140598 |
| 11445158 3 17032522140572208521 |
| 11513181 2 18052835658611655582 |
| 11578080 2 15936415545851605834 |
| 11607047 403 18126538276831987408 |
| 11720765 8 18270384062599443413 |
| 12633046 712 18334587845565308299 |
| 13636023 20 18129368453293595052 |
| 13636023 51 15040951294374923844 |
| 13911987 19 17828515731548540820 |
| 14068700 675 18125706903843886754 |
| 14415360 78 17904218266145325109 |
| 14415361 349 17622450433401416374 |
| 14537116 161 18263339479416592485 |
| 14674994 50 17478328630800883330 |
| 15950262 2 15358832299882890988 |
| 15968369 153 18266190422155930560 |
| 16708801 149 13700034072645135399 |
| 17909252 39 18340192016991490076 |
| 18365409 1 17548401623388795741 |
| 19315092 285 17774994679325381914 |
| 20775438 99 17908667921679719159 |
| 21814621 53 15574994031157220976 |
| 3388396 114 18337401469855629620 |
| 3882209 13 17971176055361388906 |
| 4017518 198 16470086269129882886 |
| 4066623 53 18042947818523817524 |
| 4353968 344 18340497656530186910 |
| 44880168 125 17199973058361292614 |
| 45266715 3 18128249189760018968 |
| 513532 50 17915440895329929293 |
| 70251023 43 18265889168532671771 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 841.52 |
| 13.06 |
| 5.76 |
| 3.04 |
| 14.27 |
| 2.45 |
| -0.55 |
| -8.04 |
| 14.54 |
| -6.59 |
| -0.01 |
| 3.72 |
| 0.11 |
| -3.1 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1933.299 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 430.4 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
