68906351 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 9 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 16 16 17 17 18 19 19 19 20 21 21 22 22 23 24 24 24 26 26 27 27 18 23 25 15 26 27 28 50 28 15 18 39 9 10 14 15 11 29 30 12 31 32 13 33 34 13 35 36 37 38 16 17 21 40 22 41 20 20 23 24 28 25 42 25 43 26 27 44 45 46 47 48 49 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 2.0698 -3.7764 -0.6454 6.0038 0.6186 2.7429 -0.0326 -2.3283 -3.272 -2.3485 -3.0307 -2.0893 -3.0672 -2.7218 -0.9057 -2.7163 -3.0836 1.3652 3.6103 2.3001 -3.0727 -3.4402 3.6172 4.8832 -3.4347 4.8358 5.9651 1.9532 -4.3134 -3.1929 -1.6392 -3.3443 -2.0833 -3.8103 -2.1856 -1.0603 -4.0827 -2.8274 -0.4033 -2.4304 -3.0977 -3.0666 -3.72 5.2016 4.7555 4.8637 4.8856 6.9464 5.7897 0.4021 1.3161 -4.3165 2.0753 0.6846 -1.5159 -2.2718 0.3879 1.0591 2.0216 1.4273 3.5024 2.9098 3.7952 -0.4011 1.2486 -0.8772 -1.2477 0.2734 -0.3129 -0.5456 -2.1997 -2.5702 0.679 -0.9809 -3.0462 1.1279 -0.7152 -1.5073 1.7826 1.8824 0.8416 1.2091 3.8546 4.0938 3.1013 3.1705 3.6314 4.8497 -0.2597 -0.2396 -0.9355 -2.5715 -3.2309 -0.5618 -2.0611 0.7106 2.2189 -1.0002 -1.2932 -2.1763 -1.1373 -1.0159 -1.3055 -0.8557 1.9345 2.222 0.2158 0.0529 -0.717 1.5609 -0.414 1.8371 1.0786 -0.2372 -0.4374 -1.5484 0.8106 0.0277 0.1184 0.6255 -1.8116 0.5475 -0.8406 0.5208 -0.7637 -1.575 -0.5342 1.6413 -0.4589 -1.8027 2.1572 1.9722 -0.8321 -0.9099 2.9122 1.5628 1.4597 1.2556 0.9044 -2.3802 1.8485 -2.832 1.3627 1.483 0.6399 -2.5875 -1.642 -0.1418 -1.45 2.6268 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041B6D6F00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 77.0237 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.868 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 16600960661464517307 10366900 7 17060047099807702845 10622 236 18115845482554054818 11056379 131 18343029895062163670 11552529 35 18341894086671134564 11578080 2 18194656346108911397 12553582 1 18266733765741829187 12633257 1 14547905077712071351 12714826 92 17918277575358005963 12788726 201 18412254026809445971 13224815 77 17676207961758309224 13583140 156 17203038604765149908 13631057 29 18339077198126339694 14114206 34 18266440157398014407 14251751 93 18412832365103213814 14251757 5 18342171168328798679 14787075 74 17907015436684992680 15250474 111 18262226738804559018 15484559 13 14430192041758078676 15842332 3 18188478069717234034 16752209 62 18271226275478564711 17349148 13 17676483982369017296 20511986 3 18187916227849927084 20600515 1 17487925465047083241 20775438 99 16540431468165909711 21033650 10 17058645158084660120 21120745 212 18269284611153755701 22393880 68 18041265647680310838 23559900 14 18271794774429862681 23598288 3 18411424994720258581 25147074 1 18115296783390889346 463206 1 17902508521538295411 497634 4 18259706704838583388 633830 44 17895771603694019934 70251023 43 18198340856522082891 7970288 3 18055069023724788023 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 544.34 10.76 4.22 1.81 16.07 0.46 -0.44 1.7 2.43 -7.92 -0.11 0 0.31 -2.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1174.411 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 300.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 8 19 24 17 22 26 6 29 9 20 31 21 25 27 10 18 5 11 16 15 28 23 4 12 13 7 2 14 30 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.08 14 -0.14 15 0.57 16 -0.15 17 -0.15 18 0.1 19 -0.18 2 -0.19 20 -0.09 21 -0.15 22 -0.15 23 -0.14 24 0.18 25 0.19 26 0.46 27 0.28 28 0.81 3 -0.57 39 0.37 4 -0.56 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.65 50 0.5 6 -0.57 7 -0.49 8 0.2 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 5 6 28 anion 5 1 18 19 20 23 rings 6 14 16 17 21 22 25 rings 6 4 19 23 24 26 27 rings 6 8 9 10 11 12 13 rings 28 0 0 0 0 0 0 0 1 4