58715606 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 54 55 56 57 58 59 60 61 62 63 17 8 8 8 8 8 8 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 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 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 20 20 21 21 22 24 24 24 25 26 26 28 28 28 29 29 30 30 30 31 31 31 32 32 32 33 33 33 29 16 30 22 31 23 32 19 27 33 25 9 19 20 10 12 34 11 35 36 13 37 38 14 17 15 18 15 21 16 22 25 39 23 40 24 41 42 43 26 44 23 28 45 46 27 27 47 29 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 8 10 12 34 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 54 55 56 57 58 59 60 61 62 63 -0.6254 1.6152 4.2589 5.2234 -2.8353 -3.9905 -4.0545 -1.7951 -0.7936 -0.2679 0.7473 -1.2936 1.687 -0.258 1.1917 2.0625 -2.542 3.0452 -1.9686 -2.6807 -0.4928 3.4129 3.9032 -1.0069 -3.1961 -1.7481 -2.9311 -1.2631 -0.3167 1.132 4.9016 5.6129 -4.7339 0.0452 -1.0641 0.1987 0.2249 1.311 -3.221 3.4368 -3.0392 -3.5619 -2.1623 0.352 0.0164 -1.1033 -1.6693 -1.1706 -2.2991 -0.4272 0.724 0.7995 1.9284 0.2826 5.5377 4.1625 5.5299 5.3874 5.1074 6.6921 -5.5668 -5.1544 -4.1265 -6.1831 1.1159 0.5546 0.2601 -3.7072 3.5777 0.8436 -1.6769 -0.6637 -0.1256 1.0232 0.4117 0.9229 1.3782 1.0864 0.9515 0.3789 0.643 -2.8683 -1.4061 2.6165 0.6729 0.5215 -3.0837 1.2866 3.2816 2.7419 -4.4025 -4.6321 -0.0463 1.7449 -1.1111 3.893 -1.1722 0.2496 -0.9632 1.988 1.0498 -0.4246 0.5153 -0.3728 -2.0542 -1.6306 3.2724 -3.1074 -2.2516 4.3684 -5.2347 -4.4182 -3.8399 -4.6408 0.2467 -0.7903 -0.4815 1.4894 2.4838 2.1661 -1.6082 -1.6256 -1.1552 4.5389 2.9928 4.4405 2.8296 2.0529 1.627 -0.9467 -1.3153 1.2072 1.7102 -1.7814 -1.5155 -2.8653 -2.8061 -0.5311 -1.6309 -0.111 -0.3187 0.773 -0.025 -1.8257 -1.0564 -2.9129 0.3643 0.5632 -0.7324 0.106 0.9492 0.5895 0.8921 0.8419 2.0156 2.72 2.0766 -0.9929 0.049 -1.0317 -3.517 -3.4036 -2.7605 -3.7473 -0.2978 -2.8322 -2.89 -2.873 -3.8496 0.5824 -0.2836 0.8103 0.5918 0.132 1.2044 2.7624 1.6774 3.7196 2.8221 2.1852 2.9285 2.4019 1.2855 -0.0441 -1.8162 -1.1628 0.3433 -0.4132 -0.6803 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 037FEDD600000018 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 152.5479 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.707 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 17124458681470067730 107951 10 18340780234152851686 11421498 54 16892332307664679702 11578080 2 14043162105791523997 12156800 1 16376412607118237498 12160290 23 17986696915912091117 12596599 1 17969212516382493534 12788726 201 18195527214961813045 131258 38 16671930812568961419 133893 2 17760347921770460639 14028597 1 18125125365551050895 17974551 9 18201722825820087030 18603816 31 18041567954151013290 20600515 1 17830428919759998989 20775530 9 16960134787799433258 21033648 29 18057880247661276416 21049683 118 17914873384184667233 22956985 138 17610355844081611139 23419403 2 17035275988077493829 23559900 14 17060061403009122068 23569943 247 13396965761407119852 24893989 43 14800477235291863625 3383291 50 16913701991088639622 35225 105 18131627889933575291 376196 1 17345191103987210253 58260988 647 11834573962424627096 59444896 2 17838588116988969231 81228 2 18058436768190346189 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 640.8 8.16 6.36 3.04 8.38 11.99 0.66 -5.88 -1.18 -7.94 -5.34 0.28 1.41 -1.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1342.473 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 362.5 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 24 13 41 72 65 27 64 49 3 60 52 70 9 36 71 23 76 6 42 43 28 19 39 68 53 33 55 66 57 73 35 16 59 29 1 5 17 74 51 38 48 34 7 44 12 50 15 18 63 75 32 69 26 54 46 58 25 40 20 56 8 67 45 61 2 37 4 47 22 62 14 31 10 21 11 30 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.29 11 0.14 12 -0.14 13 -0.14 14 -0.03 15 0.03 16 0.08 17 -0.14 18 -0.15 19 0.57 2 -0.36 20 0.3 21 -0.15 22 0.08 23 0.08 24 0.06 25 0.54 26 -0.15 27 0.09 29 0.29 3 -0.36 30 0.28 31 0.28 32 0.28 33 0.28 39 0.15 4 -0.36 40 0.15 44 0.15 47 0.15 5 -0.57 6 -0.36 7 -0.57 8 -0.66 9 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 13 15 16 18 22 23 rings 7 12 14 17 21 25 26 27 rings 7 9 10 11 12 13 14 15 rings 33 1 1 0 0 0 0 0 1 1