68800757 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 64 65 66 67 68 69 70 8 8 7 7 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 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 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 15 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 26 26 27 27 27 28 28 28 29 29 30 30 31 32 32 33 31 68 34 14 16 14 26 55 16 19 34 69 70 8 9 35 36 10 37 38 11 39 40 12 41 42 13 43 44 14 19 20 45 46 16 17 18 21 23 22 24 47 48 49 50 27 51 52 28 53 54 25 56 25 57 58 29 30 59 60 61 62 63 64 31 65 32 66 33 33 67 34 1 1 2 2 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 2 1 1 1 1 2 1 1 1 1 2 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 2 1 2 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 0.0168 1.9084 -1.3147 0.7862 -1.6399 -0.2286 4.3766 2.9484 5.3739 1.9177 6.8051 0.4956 7.8052 -0.0427 -3.4097 -2.0468 -3.7166 -4.4231 -0.358 9.2251 -2.6593 -4.136 -5.0371 -5.7436 -6.0505 0.8137 -2.6588 -4.1481 0.3986 1.2565 0.4261 1.2844 0.8689 0.9061 4.4223 4.6499 2.9191 2.6746 5.1098 5.311 2.1706 1.9912 6.873 7.062 7.7587 7.5434 -0.0355 9.3127 9.5303 9.9237 -1.6554 -2.8378 -3.1895 -4.8997 1.3357 -5.2918 -6.5443 -7.0786 -3.6174 -1.8776 -2.4667 -5.1198 -3.9405 -3.3865 0.0641 1.5822 1.6318 -0.2561 -1.059 -0.2595 3.6593 6.1906 -0.5645 0.25 -2.9234 6.4568 -2.4872 -2.1069 -2.1474 -2.4019 -2.4957 -2.1046 -2.1256 -0.8341 -1.3902 -1.6399 -1.1374 -1.4007 -3.1206 -2.5013 -1.1173 -1.6681 -0.8948 -1.1581 -0.905 1.6011 -2.3905 -0.3929 1.9733 2.571 3.3154 3.9131 4.2854 5.6919 -3.5598 -1.9524 -1.0415 -2.6535 -2.6946 -1.0777 -1.8609 -3.4633 -3.5693 -1.9649 -1.0485 -2.6389 -4.1568 -3.5788 -1.981 -2.2268 -0.9487 -0.2581 -2.1944 -2.3542 0.0584 -0.6951 -1.1639 -0.716 -2.5386 -2.3369 -3.2725 0.11 -0.6283 0.3139 1.2234 2.2949 4.6597 2.8572 6.0648 7.4403 -2.0168 -0.7784 0.5366 1.2764 0.1667 0.0093 0.6289 0.2261 -0.4808 1.3216 -0.068 0.9171 -1.1629 0.8968 -0.2022 0.1885 -1.5392 0.7562 0.5383 -0.7706 -2.5967 2.1993 -1.9179 0.3776 -0.9593 0.8947 -3.436 3.0356 -0.384 1.7942 -0.7631 1.415 0.1364 -0.2393 0.8522 1.5465 -0.033 -0.6857 -1.3938 -0.7151 2.2412 1.5954 0.1463 0.8568 -1.3612 -2.0955 0.5166 -0.5984 0.143 -1.5672 -2.1948 -3.2573 2.3567 2.5894 2.1089 -2.9555 1.1126 -1.2541 -3.9443 -4.201 -2.8158 2.9899 4.0843 2.6891 -1.0969 2.7939 2.1246 -2.4943 0.442 -0.2379 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0419D0F500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.9584 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.196 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 102385 1 17834116720684401634 11049842 53 17320150027517882620 11297750 10 17535489315367481498 11477941 20 18341609284102416494 11505856 67 17977096856752295484 12788726 201 18262794039586309658 13583140 156 15796744687271413625 13590594 115 18410859824179126929 13726171 33 14925334224010211311 13911987 19 18187365389673177914 14556957 393 18263660493693113070 15081414 286 18337670935876608832 15198563 99 18267305331483841580 15276724 80 18270965618694010978 15347590 135 11242540952013199751 15439362 3 18194114350973399057 21641784 216 18266189344366876830 23576562 1 18339909533135581951 24771750 20 17831024889960068580 283562 15 18190747423421408890 4017518 198 17336163332904641368 4394409 98 17685508937483784612 5080951 261 17485062126204661186 5081480 168 18338219544791953527 57591035 28 18334849477007538020 5969126 39 18270397188414768654 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 668.04 14.71 7.95 2.4 30.55 21.61 -0.72 -22.46 -4.7 6.43 -1.35 -3.43 -0.97 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1405.916 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 375.6 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 35 61 58 98 91 30 74 88 18 44 70 62 71 87 63 85 84 55 50 93 54 16 48 14 90 41 46 68 43 89 92 40 17 36 59 52 67 80 10 22 26 32 45 99 64 31 75 79 12 60 24 49 83 42 19 11 53 33 9 81 38 94 4 96 7 69 56 82 76 51 97 77 5 95 34 57 2 39 78 65 37 72 86 20 47 8 29 21 3 73 6 13 28 25 66 15 23 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.53 10 0.14 12 -0.14 14 0.41 16 0.62 17 -0.14 18 -0.14 19 0.16 2 -0.57 21 0.14 22 0.14 23 -0.15 24 -0.15 25 -0.15 26 0.1 29 -0.15 3 -0.62 30 -0.15 31 0.08 32 -0.15 33 0.09 34 0.54 4 -0.6 47 0.15 5 -0.62 55 0.4 56 0.15 57 0.15 58 0.15 6 -0.8 65 0.15 66 0.15 67 0.15 68 0.45 69 0.37 70 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 donor 1 2 acceptor 1 20 hydrophobe 1 27 hydrophobe 1 28 hydrophobe 1 4 donor 1 6 donor 3 3 4 14 cation 3 3 5 16 cation 3 7 8 10 hydrophobe 3 9 11 13 hydrophobe 6 15 17 18 23 24 25 rings 6 26 29 30 31 32 33 rings 6 3 5 12 14 16 19 rings 34 0 0 0 0 0 0 0 1 306