1317842 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 51 16 9 8 7 7 7 7 7 6 6 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 2 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 15 15 15 16 17 18 18 19 19 19 20 20 20 21 21 22 22 24 25 26 26 27 27 28 28 29 29 30 30 14 20 31 23 9 11 14 6 11 14 23 26 47 24 25 12 13 15 16 17 18 16 32 17 33 19 34 35 36 37 21 22 38 39 40 23 41 42 24 43 25 44 45 46 27 28 29 48 30 49 31 50 31 51 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 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 51 -0.8426 -9.1537 -3.8021 1.8376 2.0486 0.7205 -4.1071 6.8587 2.151 2.7825 2.6999 2.5072 2.1105 0.6124 3.1197 2.8229 2.4262 4.1178 4.6066 -2.0568 5.0008 4.6002 -3.4225 6.3505 5.9679 -5.4008 -5.9224 -6.1161 -7.1966 -7.3903 -7.9305 2.544 1.8351 2.8221 2.5354 3.1007 2.3926 4.9264 4.8141 5.217 -2.0665 -1.8027 4.6597 3.9402 7.0821 6.3964 -3.6385 -5.3592 -5.7693 -7.6175 -7.9633 0.4504 -1.2466 0.9789 0.7477 2.9336 2.6418 0.9324 1.3508 -0.599 -3.3161 1.7937 -1.2168 -1.3397 1.335 -4.7686 -2.5754 -2.6984 1.645 -5.0227 1.7945 1.6286 1.5147 1.1946 1.4802 1.3713 0.3754 0.1865 0.0298 -0.364 -0.5205 -0.7175 -0.6524 -0.8719 -5.2096 -5.2987 -3.0446 -3.2639 -4.633 -6.0972 -4.5428 2.394 2.4532 1.7267 1.522 1.4604 1.2653 1.1583 0.458 0.1514 -0.5177 -0.7962 -0.6178 0.7191 -2.1584 -0.1534 -0.0089 -0.2478 0.1706 0.7257 -0.1705 -0.2054 0.0445 -1.3692 1.0107 -0.3312 -0.2244 -1.3867 0.9932 0.2765 0.01 -0.7527 -0.7961 1.5728 -1.0102 -0.5203 1.7425 0.3111 1.5799 -0.8232 1.7183 -0.6847 0.5861 -2.298 1.9529 -1.184 0.5382 -2.3269 1.9207 0.9824 -0.0109 -0.7625 0.1634 -1.5897 -1.8216 2.4342 -1.3214 2.7337 1.0452 2.4683 -1.8385 2.7075 -1.5653 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00141BD200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.3157 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 53.248 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18194682566499099157 10169797 241 18269006301373049502 10190108 129 18413108364292138180 10319688 140 18339362963897341470 11135926 11 18340192059851064172 11421498 54 18059857238360912560 11719270 70 18335982047203506704 11963148 33 18262226811402395098 12730499 353 18411702080213856654 13073987 5 18341614772675169737 13533116 47 18412830179592341243 13540713 4 18118109286690010460 13692114 37 18267296723900063538 13751561 76 18186525392832742634 14028597 1 17632856400535200736 14118638 360 18272653424898132809 14347424 109 18200597969759108673 14910700 183 18269545199926260480 15183329 4 9439413432299572341 15347590 135 18202557389305049184 15510800 12 17821740437924205443 1577012 14 17775568625017384103 15849732 13 13406787839899480592 16112460 7 18343587335031954067 16990366 60 17900534584855709554 16994733 274 15553868019109310920 17492 89 18267303136555066533 19315958 150 18408047312807191497 19841028 212 18411981339673913819 20771845 140 18130781266243918386 20771845 171 17968106322186401974 21344244 246 18264776468194791422 21521721 280 18199747106604869912 21623969 137 18333447655916844557 21781051 124 18259992574521612922 22149856 69 18337962203326656313 22224240 67 18342171219837147576 22311459 1 18411138077603837108 22899556 105 18124051035702231902 22956985 138 18046900482271274226 3004659 81 12396291587177021789 3178227 256 18411414055650176048 3663271 9 18060426798832686081 4093350 32 17417821625229175791 437795 51 18409454669915199262 465052 167 17749101202167170208 5104073 3 18200315399439279969 5385378 56 18342455937603564514 57359948 33 17604143727848739821 5758199 1 18060136591423110344 58260988 521 18187355524923452836 58902169 19 11819273390862308465 59755656 215 18409451401054586020 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 603.77 21.78 4.52 1.48 47.63 7.24 0.16 1.04 6.51 -10.88 -0.23 0.58 -0.14 1.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1302.211 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 336.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 4 35 22 62 66 75 18 30 37 32 46 20 17 69 61 28 11 56 76 39 43 25 3 38 64 36 19 72 7 24 33 42 6 65 16 31 29 23 2 70 58 44 60 73 26 54 9 68 8 53 47 71 5 10 57 45 14 51 13 55 15 40 49 63 52 50 67 77 41 21 27 34 74 59 48 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 43 1 -0.29 10 -0.14 11 0.13 12 -0.15 13 -0.15 14 0.24 15 0.14 16 -0.15 17 -0.15 18 0.05 2 -0.19 20 0.29 21 -0.15 22 -0.15 23 0.57 24 0.16 25 0.16 26 0.12 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.19 32 0.15 33 0.15 36 0.15 37 0.15 4 0.33 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.34 50 0.15 51 0.15 6 -0.34 7 -0.55 8 -0.62 9 -0.02 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 19 hydrophobe 1 3 acceptor 1 7 donor 1 8 acceptor 3 4 5 11 cation 3 4 6 14 cation 5 4 5 6 11 14 rings 6 26 27 28 29 30 31 rings 6 8 18 21 22 24 25 rings 6 9 10 12 13 16 17 rings 31 0 0 0 0 0 0 0 1 2