1251378 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 8 8 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 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 5 5 6 6 7 7 8 9 9 10 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 31 12 13 5 7 11 10 11 6 9 8 12 8 13 32 10 33 14 34 15 16 17 18 19 20 21 22 23 35 24 36 25 37 26 38 27 39 28 40 29 41 29 42 30 43 30 44 31 45 31 46 47 48 49 2 2 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 -0.9662 3.3478 0.4981 -1.0256 -0.4405 0.1902 1.7212 1.5584 -1.7595 -2.0003 0.1878 -0.4436 2.9349 -3.3736 -0.5409 3.8411 -4.2657 -3.7749 0.0077 -1.1741 3.4734 4.9986 -5.5593 -5.0685 -0.0826 -1.2643 4.3168 5.8419 -5.9608 -0.7185 5.5009 2.3412 -2.545 0.9885 -3.9672 -3.0906 0.5109 -1.608 2.5616 5.2902 -6.2541 -5.3813 0.3423 -1.7594 4.0516 6.7641 -6.9679 -0.7887 6.1576 -2.898 1.7805 0.9343 2.5705 -0.0679 -1.2261 0.4323 -0.9083 0.2977 1.5829 2.2372 -2.5025 1.1885 1.9837 -3.4752 1.3139 2.433 1.9118 -3.1272 -4.6751 0.6972 2.0404 2.8102 2.2892 -4.0339 -5.5817 0.8139 2.1574 2.7384 -5.2611 1.5441 -1.5857 -0.4514 2.9934 2.495 1.5642 -2.1852 -4.9522 0.1228 2.5285 3.16 2.2335 -3.7847 -6.5375 0.337 2.7259 3.0322 -5.9671 1.6353 2.478 2.2553 0.8063 0.1182 0.8524 1.2491 1.1689 1.4496 0.5012 0.1596 0.4379 1.4173 1.2361 -0.2231 0.2842 0.0495 0.7505 -1.5571 -0.9267 0.5032 -1.1213 0.1852 0.3902 -1.9173 -1.983 -0.5531 -2.2261 -0.9198 -0.9436 -1.796 -2.1254 1.764 0.5139 0.4193 1.7942 -2.3273 -1.1133 1.4586 -1.2405 1.1096 1.1481 -2.9559 -2.951 -0.4082 -3.1652 -0.8419 -1.2242 -2.6183 -2.9856 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0013183200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.8451 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.704 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 102385 1 17834393797292867072 10554248 39 17692226567051225597 10721379 63 17838061394689166781 10815517 723 18053675947615005099 11331351 85 17406852038606866667 11386260 185 16900439033469105335 11445158 3 17826495687927599878 11488393 25 18122640348659979555 11991303 11 18334297595284278718 12160290 23 18263357169421318865 12788726 201 18045490065638259027 12977781 61 17631159961557511546 13150687 139 18335146341499941868 13257819 37 18336555974961273247 13383661 66 17773310356714764647 13540713 5 17896580951832007080 13583140 156 14977734985584996634 13690498 29 17907034107476988820 13757389 114 18335994171727976316 13782708 43 13398044523947894869 13911987 19 18333732395048406869 14114206 34 17463968325863188666 14400156 96 11459866155440710093 14556957 393 17465676980345227772 14863182 85 17982146960211915834 15131766 46 15214434550224690684 15276724 80 17900279781176675400 15392192 104 18262250928793808153 15484559 13 18336816486266175453 15775530 1 17768238373330651232 15878777 1 12013938625661188883 17539 30 18123468551292574298 1813 80 17477493474542401954 19301679 30 9727368955708346380 20505436 4 17966972729771943336 21033650 10 18045494472722759482 21344244 181 18200606820995485974 21365058 27 18340498802595364181 21716022 299 17481998834720865662 21781055 127 18127976309108197464 22620623 9 18196097870308115992 23929065 36 17764557191315459496 24180151 248 17686070400793108453 24893989 43 16118738900953787503 24941158 1 17612852826033826957 26353 1 17473547326940613830 3057174 1 18338230458129883047 3103668 31 18121494920022385295 3388396 114 16818013031531967972 3552219 110 14639127237042165600 38695281 34 18408043987579767165 437795 70 17769636926746835871 4394409 98 18194981647332721030 5080951 261 17986673869259934194 59025328 239 16904954718321231430 5969126 39 17763457718785369984 6691757 9 18272088284632314248 6898599 12 18264499562393565796 70251023 43 17692533308850117233 9658208 31 18270390702428687360 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 616.26 10.82 7.24 2.15 0.52 15.1 0.34 -19.18 5.85 -5.29 2.4 1.05 0.58 0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1393.819 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 323 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 8 10 5 11 6 9 7 12 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.57 10 0.14 11 0.4 12 0.57 13 0.57 14 0.03 15 0.09 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 0.29 30 -0.15 31 -0.15 32 0.15 33 0.15 34 0.06 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.2 6 -0.09 7 -0.24 8 -0.15 9 -0.11 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 3 3 4 11 cation 5 3 5 6 7 8 rings 6 14 17 18 23 24 29 rings 6 15 19 20 25 26 30 rings 6 16 21 22 27 28 31 rings 6 3 4 5 9 10 11 rings 31 0 0 0 0 0 0 0 1 1