5361092 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 52 53 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 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 24 5 43 23 53 6 11 16 5 7 8 10 6 9 12 25 11 26 27 13 28 29 14 30 31 15 20 32 33 15 34 35 14 36 37 38 39 22 17 40 41 18 19 42 21 44 45 21 46 47 23 48 49 50 24 51 24 52 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 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 1 1 1 2 1 1 1 4 5 8 7 10 2 1 5 1 4 6 9 1 1 6 3 5 12 25 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 52 53 1.027 -5.0625 1.6957 -0.952 0.212 1.1045 -0.3389 -1.8234 -0.3199 -1.7436 0.7202 0.3124 -2.3522 -1.2259 -1.1209 2.7243 3.7212 4.4594 5.089 -3.0714 5.7313 -1.8447 -3.7761 -3.1654 1.9055 0.1266 -1.1217 -2.6606 -1.224 0.5224 -0.881 0.2341 1.2374 0.2905 0.8282 -3.0637 -2.9072 -0.6314 -1.6503 2.2873 3.2089 3.3688 1.5805 4.1224 4.5379 5.3534 5.2675 -3.5711 6.6639 5.8686 -1.3733 -3.7077 -5.3282 2.4019 -1.7952 -0.2667 0.9727 1.3644 0.1191 0.5085 2.2374 1.974 -0.2282 -0.5921 -0.9924 2.8536 3.1813 -1.1511 -1.2962 -0.9457 0.3883 -1.6424 -0.4817 -0.3115 -2.2512 -1.5828 -2.4641 0.45 1.3612 0.1442 2.0328 2.9997 2.3055 1.2448 -1.5547 -0.7074 -0.761 -1.9553 2.1718 3.7698 4.013 3.528 -2.2801 -1.3899 -1.0647 2.006 1.2412 0.6986 -1.9299 -2.4945 0.175 -0.0416 -0.2269 -2.9531 -3.3222 -1.0881 -0.3371 -0.4517 -0.8542 -0.7225 0.2424 0.4511 -2.0735 -0.9676 1.5602 -0.1583 -1.8983 1.1682 0.33 1.305 0.7136 -0.747 0.2821 0.0462 0.1248 -0.5506 0.5687 1.2056 -0.0599 0.8227 1.1196 -2.5855 -2.7517 -1.6431 -1.4843 2.1808 2.1531 -1.6982 -2.8594 2.2419 1.0858 0.8096 0.0971 0.9074 2.2542 -0.5373 -1.728 1.317 -1.0306 0.6413 -1.0028 -0.8998 0.7862 -1.2565 0.0674 1.6529 1.8897 1.2096 -1.0645 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051CDC400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.1464 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 47.304 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18126001564126836526 10906281 52 17987811708896628893 10948715 1 17768530486745583236 1100329 8 18410860919538803065 11315181 36 18113338592685838562 11578080 2 17604131722940724948 12403814 3 17704065196749090670 12553582 1 18194712412163217123 12788726 201 18339096954833353060 13004483 165 18411410722333346642 13134695 92 18127128808743616597 13140716 1 18263095468690485491 13544653 18 18337114556986117418 13583140 156 17774428383814307370 14468879 13 17416116179794595244 14787075 74 18337388370052180966 14790565 3 17761207713635563761 14840074 17 17631173168291822452 15099037 37 18343585109969336726 15131766 46 16054886927602279784 16945 1 18114453509659458041 17349148 13 17385448704741968042 17357779 13 18339350950672743815 17492 89 18269553845700870502 17980427 23 16773250577598279619 200 152 18410007745754591878 20510252 161 18410572851385794666 20600515 1 18336281123051220215 20642791 13 18341897350935794319 21033648 29 17560220454875426370 23227448 37 18339081463298364100 23402539 116 18409443674477031383 23419403 2 18191285260194317140 23557571 272 18342179930009419334 23559900 14 18187643673925998020 283562 15 18408319960703410811 347723 3 15647043880640672183 4340502 62 18050014285751887257 463206 1 18263926712076816403 497634 4 18187651284829476246 5104073 3 18270109107973386922 5845 1 13344230198081790609 59755656 520 18047473322568624324 7226269 152 18410573942908913253 81228 2 18194427544309529139 9709674 26 18269277859607649862 9981440 41 17343208633187898646 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 477.19 8.2 3.14 1.47 10.29 1.63 -0.36 -5.21 0.6 -3.3 1.07 -0.27 0.22 0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1044.037 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 253.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 20 1 -0.68 10 -0.14 11 0.27 12 0.14 15 -0.14 16 0.27 2 -0.53 20 -0.15 22 -0.15 23 0.08 24 -0.15 3 -0.81 4 0.14 43 0.4 48 0.15 5 0.28 51 0.15 52 0.15 53 0.45 6 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 1 donor 1 2 donor 1 3 cation 4 17 18 19 21 rings 6 10 15 20 22 23 24 rings 6 3 4 5 6 7 11 rings 6 4 5 6 10 12 15 rings 6 4 5 8 9 13 14 rings 24 3 3 0 0 0 0 0 1 3