65064 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 8 8 8 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 24 25 26 28 28 29 29 30 30 31 32 13 17 12 24 18 42 23 43 25 46 26 47 24 27 48 31 49 32 50 33 51 13 14 34 16 35 15 36 37 17 18 20 21 19 22 23 38 26 39 25 40 23 41 28 27 27 29 30 32 44 31 45 33 33 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 2 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 2 1 1 2 12 2 13 14 34 1 1 13 1 12 16 35 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 -1.1184 -0.1331 2.521 2.0819 -3.597 -6.2428 0.7423 -5.9394 3.5656 4.1702 4.8869 -0.8111 -1.7869 0.2157 0.6953 -2.8983 0.0089 1.8382 0.4826 -4.0753 -2.7405 2.3018 1.6266 0.7801 -3.7624 -5.0972 -4.9408 1.8678 2.5086 2.2042 3.2259 3.5302 3.889 -1.3595 -2.2604 -0.2664 1.0724 -0.049 -4.1947 -1.8217 3.1908 3.2793 1.4943 2.2258 1.7038 -2.7224 -6.1727 -5.6542 3.0026 3.79 5.2279 -1.7626 0.4824 -3.2952 -4.8223 2.1428 0.6618 1.2802 2.2703 0.8907 4.4957 3.2061 -0.5999 -1.2628 -1.6291 -2.4762 -0.3172 -2.5017 -3.2722 -3.2792 -0.2578 0.4901 -4.0589 -4.059 1.1393 1.3591 0.6112 1.4198 1.6861 2.8414 1.0223 1.5363 3.3556 2.7029 -0.2005 -2.1304 -2.3024 -1.1732 -3.278 -0.8867 0.457 -4.6736 -3.8988 -4.7015 3.3506 0.1087 1.9664 0.0348 2.7476 0.1041 4.8064 4.0146 -0.644 0.8673 2.1631 -2.322 -2.5003 1.2071 2.8412 -1.0264 -2.3327 0.7611 -1.5821 1.5066 0.5255 1.9748 0.827 0.1095 -0.3936 0.9823 -1.4536 0.8538 -1.0159 -0.0727 -1.2913 1.6286 -1.3981 0.4717 -0.6542 0.7788 1.177 -0.3835 -1.1821 0.3784 -0.8011 2.3699 1.0086 2.6956 2.4788 -2.4024 1.7328 -1.5962 0.047 2.0822 -3.0877 2.0943 -0.6881 -2.8874 1.9473 -1.825 -2.4339 1.6006 -1.1615 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000FE2800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.4273 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.101 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18339375174710455457 10305334 12 17195961211605010584 10369192 42 18188782772056780285 10675989 125 18272381875142814456 10721379 63 18266187140410051698 107951 10 17970922274022559906 11477941 20 17335086472512560622 11488393 25 18263650575796019993 11578080 2 17680185990680413739 11607047 403 17749965478225050571 12160290 23 17545853367852152675 12422481 6 17756383203025880328 12741549 16 17692506950298016865 12788726 201 9868708929453656333 133893 2 18265349312591820009 13681431 1 18125714582854580243 140371 6 18198346143542922395 151778 21 18410005546520261713 15210252 30 17615686232996408911 15463212 79 17830436638159283792 16988056 13 17833529224992468085 17899979 19 18187652337434508666 1813 80 17840862971971177995 18785283 64 18338228276560744723 20600515 1 17542212472245620354 21033648 29 18196659720481761096 21304303 282 17623254545451255438 21365058 113 17983022141840671895 21641784 216 17624148100681650630 21756936 100 17315068003127893776 21857420 4 17472963017956762724 21927370 108 17620216246589241290 23419403 2 17613772185264322043 23559900 14 18118673328398015683 24893989 43 15524525085779519924 25019877 29 17838070543201746239 26353 1 17765145073295297574 3298306 158 18409173233482222530 3411729 13 18333733498811751593 376196 1 18261673769826937736 4394409 98 18339375123671936974 44802255 64 17827665822045132460 46194498 28 18264763269300900239 5081480 168 18046344128880983853 5219985 13 18190743226705552005 5252454 2 18340763840700636481 5265222 85 18044678609604845036 6823239 73 17460314352824850733 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 614.56 9.83 6.2 2.24 13.03 4.37 -0.06 -11.73 -2.72 -9.57 -1.71 -0.69 0.27 1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1370.679 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 324 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 13 12 24 28 22 38 23 41 37 36 40 4 43 8 33 20 42 9 39 30 10 7 15 35 31 34 19 16 27 6 21 2 17 3 32 25 5 29 18 14 11 26 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 47 1 -0.36 10 -0.53 11 -0.53 12 0.28 13 0.42 14 0.14 15 -0.14 16 -0.14 17 0.08 18 0.08 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.63 25 0.08 26 0.08 27 0.08 28 0.09 29 -0.15 3 -0.53 30 -0.15 31 0.08 32 0.08 33 0.08 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.45 43 0.45 44 0.15 45 0.15 46 0.45 47 0.45 48 0.45 49 0.45 5 -0.53 50 0.45 51 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.53 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 14 1 1 acceptor 1 10 donor 1 11 donor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 donor 6 1 12 13 14 15 17 rings 6 15 17 18 19 22 23 rings 6 16 20 21 25 26 27 rings 6 28 29 30 31 32 33 rings 33 2 2 0 0 0 0 0 1 1000