69886903 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 8 8 8 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 2 2 3 4 4 4 5 5 6 7 7 8 9 10 10 11 11 12 12 12 13 13 14 15 16 16 16 6 15 8 25 15 5 6 10 9 11 7 8 12 9 17 13 18 14 19 20 21 22 14 23 24 16 26 27 28 1 1 1 1 2 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 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 1.6493 0.1591 2.0628 -0.6743 -1.7068 0.6316 0.9152 -0.1002 -1.4031 -0.978 -3.0125 2.3101 -2.2809 -3.2963 2.3156 3.4085 -2.1919 -0.2125 -3.822 2.883 2.8228 2.3301 -2.5029 -4.3105 -0.6652 2.9814 3.9157 4.1371 0.8126 -3.6143 1.1336 0.4459 -0.4592 -0.0385 -1.3957 -2.2856 -1.8219 1.8086 0.0251 -1.8984 2.2722 1.3823 1.3593 2.2741 -2.5243 2.5333 -0.6522 -1.7854 -1.3567 -2.9536 3.3285 1.7439 -4.0748 3.0858 2.706 1.7088 0.7588 -0.2216 -1.5229 0.246 -0.0972 0.4268 0.2717 -0.0657 -0.2494 0.3983 -0.2781 0.4678 0.2148 -0.1227 -0.3468 0.1203 -0.5134 0.6658 -0.5421 -0.4581 1.2699 0.7597 0.3364 -0.2652 -0.4548 0.7144 -0.7471 0.7065 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042A63B700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.1209 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.324 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18338517413336851796 10967382 1 17979632330001074051 11578080 2 13713706469107222652 11725454 13 16699737277367962768 12202030 40 14620213278980954245 12423570 1 18046893897294683497 13132413 78 17765149475794836500 13140716 1 18410013204520745523 13380536 305 18267309733271249446 14181834 199 18190459363789678774 14614273 12 18189042243720620693 14648413 74 18120376449907265537 15042514 8 17976822304693056346 15490181 8 18338233756822969779 16945 1 18122901203282014483 17134986 127 18408045091296821476 17990270 104 17978226054813855915 193761 8 18411134736187540811 19591789 44 17905613551133224979 20510252 161 18125163993875026776 20511035 2 18270386213971597586 20559304 39 18122909724597369497 20645476 183 18187935043937542740 21501502 16 18340201895669069289 21524375 3 18260266377885262872 22802520 49 18057065672699941230 2334 1 18339355370336678603 23402539 116 17983005945070456220 23419403 2 17099718484819047054 23552423 10 18195242226844278809 23557571 272 17695361647661964316 2748010 2 18410576205913547155 305870 269 18407758127610135148 3071541 12 18196093248379992776 3071541 158 17903639579362334589 350125 39 18410016515618504177 353137 74 18339928228552778921 53812653 8 18337669844532922129 7364860 26 18267866073280551712 81228 2 17763197125269401866 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 311.66 4.56 3.41 0.81 0.29 1.76 -0.14 -3.16 -0.27 -1.2 -0.09 -0.28 -0.16 -0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 678.938 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 169.6 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 4 3 2 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.23 10 -0.15 11 -0.15 12 0.14 13 -0.15 14 -0.15 15 0.66 16 0.06 17 0.15 18 0.15 19 0.15 2 -0.53 23 0.15 24 0.15 25 0.45 3 -0.57 6 0.08 7 -0.14 8 0.08 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 donor 1 3 acceptor 6 4 5 10 11 13 14 rings 6 4 5 6 7 8 9 rings 16 0 0 0 0 0 0 0 1 3