2201779 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 8 8 8 8 8 7 7 7 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 4 -1 8 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 13 13 14 14 14 15 15 15 16 16 17 18 19 19 20 20 21 21 22 10 11 12 8 8 10 12 15 11 12 24 18 10 11 13 16 23 17 18 19 25 26 27 17 28 29 20 21 30 22 31 22 32 33 2 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 9 10 11 13 23 16 2 1 16 13 28 17 29 14 2 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 3.2797 0.9906 5.555 -3.9594 -2.0913 4.4554 3.2797 -3.2134 2.0376 3.2918 2.0199 4.5123 0.8702 -2.89 5.7121 -0.4032 -1.5647 -3.6599 -3.3437 -4.9095 -4.5932 -5.3761 0.8413 3.3122 6.5613 5.6254 5.8855 -0.5832 -1.5805 -2.7456 -5.5512 -4.9567 -6.3489 -1.495 1.3975 1.0444 -2.111 -2.0469 -0.2696 1.1811 -1.5814 -0.0881 -0.6954 0.8913 0.6702 -0.4386 0.2457 -0.8456 0.0921 -0.2677 -0.3984 1.3986 0.1207 1.9175 1.2787 -1.155 1.8553 -0.5563 -1.937 -0.5082 0.7999 -0.9759 1.9077 -0.3455 2.8191 1.6833 1.8282 -1.1719 -1.3656 -1.7793 -0.6201 0.2284 -1.2309 -0.9241 0.3745 0.8935 -0.7354 -0.8224 0.9336 0.6881 0.697 0.5068 1.0757 -0.2696 1.314 -0.6088 0.9747 0.0134 1.7512 -1.991 0.0738 0.704 1.7239 -0.2782 1.9023 2.0656 -1.3522 1.4591 -0.2503 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002198B300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 80.635 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.753 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 16056606421600382266 11089746 13 18411138048155945832 11370993 144 16298667175342262001 11471102 20 17603307068440809536 11796584 16 17632584808120358974 12236239 1 18408041805714872449 12616971 3 18113898247808422330 12788726 201 18339934701142938584 13675066 3 14851612080593230826 13760787 5 17821728338679429042 14294032 229 18129946664463701009 14386348 63 15985107422487615783 14573314 32 17346602945630768484 15081414 286 16877951555273827660 15183329 4 18408605842458686710 15375358 24 16200426957998339291 15788980 27 18342461443181737490 16752209 62 18059568139632582527 16988056 13 15242307736698752425 17844677 252 17775282793809959232 17870717 6 17274829060326987565 18186145 218 16443344294905055952 18785283 64 14925096909564880102 19433438 15 18408888434089886089 19489759 90 17489305261444390681 20279233 1 16128657453075987899 20511986 3 18336535058418222744 20645477 70 17313099731406118970 21033648 144 17749951188562336564 21033648 29 15267052606278159402 21033650 10 17985856768452998400 21065201 7 17632856425498089970 22849339 104 17845939627741828287 23402539 116 18334857216485012408 23402655 69 18260834812701461328 23557571 272 16917351398586933353 23559900 14 17346598586307606496 29717793 49 18411705344753069846 300161 21 18410008840765290256 3004659 81 18129102230394936494 34797466 226 17274826899827023680 474 4 18114181908707475547 497634 4 17749672995452810319 5104073 3 17386011723457201480 5283173 99 16271370686638650137 542803 24 18408326570541742281 573450 72 18343578542806235019 602551 16 17703789249511373582 633830 44 18041002808350809346 9981440 41 17398952064240271665 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 408.46 13.59 1.74 1.46 4.66 0.4 0.05 -1.93 1.35 -1.61 0.41 0.37 0.15 -2.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 880.94 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 221.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 3 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.57 10 0.62 11 0.62 12 0.69 13 -0.15 14 0.03 15 0.3 16 -0.15 17 -0.18 18 0.13 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.15 24 0.37 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.52 5 -0.52 6 -0.42 7 -0.49 8 0.91 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 7 donor 6 14 18 19 20 21 22 rings 6 6 7 9 10 11 12 rings 22 0 0 0 2 2 0 0 1 3