54705968 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 8 8 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 9 35 10 8 10 14 5 9 10 6 22 23 11 24 25 8 9 12 13 17 18 15 26 16 27 28 29 30 16 31 32 19 33 20 34 21 36 21 37 38 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 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 0.3731 -0.4641 -1.9748 0.0144 1.2521 2.38 -1.6019 -2.3862 -0.3524 -0.8249 2.8079 -2.0488 -3.5722 -2.7985 -3.2294 -3.9875 2.1919 3.8194 2.5875 4.2151 3.5992 1.0082 1.6145 3.2455 2.0959 -1.4773 -4.2069 -2.3663 -3.7924 -2.8675 -3.5513 -4.9066 1.4079 4.3048 1.2194 2.1087 5.0022 3.9073 1.0808 -3.1217 -1.4008 -1.0751 -1.74 -1.8245 0.7461 -0.0575 0.1925 -1.9585 -0.4822 2.0446 0.4724 -2.2274 2.5522 1.7684 0.0395 0.2364 1.2799 1.4767 1.9984 -2.7501 -1.2249 -2.3184 -2.4749 2.689 -0.1075 -3.2226 -2.3522 -1.7551 3.5596 2.1586 -0.5116 -0.1584 0.6808 1.6856 2.0367 2.9643 1.8938 -0.1787 -0.5461 0.8857 1.4306 0.4053 0.5777 -0.2699 1.127 0.015 -0.1364 0.8877 -0.8138 -1.4273 0.3454 -0.5107 -1.274 0.5006 -1.7746 0.0001 -1.1376 1.7846 2.3277 0.8665 -0.432 1.5523 -1.4779 -1.5648 -0.9861 -2.4122 0.5919 -0.9375 -1.7863 1.3891 2.1461 -2.6609 0.4965 -1.5272 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342BF3000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 58.8561 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.394 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11370993 70 18411416198442659140 11640471 11 18260832609283005284 12173636 292 18412821382961255487 12506688 2 11167356384953809572 12633257 1 13767932295203069029 12788726 201 17755035420444825530 13134695 92 17462005358489652186 13583140 156 17387417826993212651 14115302 16 18057595473805907403 14142880 1 17896040008478717629 14251764 38 18051128387573881120 14787075 74 18042692874261811587 14790565 3 18201164248328353145 15848702 105 18336264630065475963 16945 1 18268155438238954658 17492 89 18410293605598194734 17980427 23 18196341815971682450 18186145 218 18268160776777698060 18981168 100 17752237021923897122 192875 21 18118395379257334188 19765921 60 18334576845330715154 20645476 183 18337106766036781211 20715895 44 17975119951724931517 21475661 188 16443903843550815109 21524375 3 18260271815091923785 22749437 52 18260550056280325828 23419403 2 16984625236359163178 23557571 272 18059291075570999254 23559900 14 17988918921811963514 3060560 45 17978232660225806198 4340502 62 17240773852705362857 474 4 17967253087481987616 5048184 11 18334867116601297572 57724786 102 16660653968543773180 6328613 192 18114190774496076412 7164475 11 18338519758695483294 7832392 63 18335140843546267550 9981440 41 18191020317221565938 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 415.45 7.31 3 1.48 1.61 0.8 0.05 -4.56 1.97 -1.12 0.22 0.3 -0.11 -1.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 905.418 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 224.6 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 9 7 2 3 8 10 5 6 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.53 10 0.62 11 -0.14 12 -0.15 13 -0.15 14 0.3 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 26 0.15 27 0.15 3 -0.48 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 36 0.15 37 0.15 38 0.15 4 -0.12 5 0.14 6 0.14 7 0.03 8 0.12 9 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 donor 1 2 acceptor 6 11 17 18 19 20 21 rings 6 3 4 7 8 9 10 rings 6 7 8 12 13 15 16 rings 21 0 0 0 0 0 0 0 1 3