10228 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 8 8 8 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 2 2 3 4 4 4 5 5 5 6 7 7 8 9 9 10 10 11 12 12 13 13 14 14 16 16 16 17 17 17 18 18 18 6 15 8 18 15 5 6 8 9 19 20 7 10 12 11 13 21 11 22 23 14 24 16 17 15 25 26 27 28 29 30 31 32 33 34 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 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 -1.1361 2.4858 -2.8506 0.6708 -0.2545 0.218 1.0622 2.0043 -0.9561 2.3973 2.8657 0.5233 -2.2808 -0.7606 -1.6742 -2.914 -3.2632 3.8627 -0.9268 0.3139 -0.2937 3.0831 3.9132 1.1776 -1.1701 -2.1607 -3.5099 -3.566 -2.8449 -3.7733 -4.0236 4.0733 4.0757 4.5172 1.0919 -2.0491 2.6103 -0.4851 -1.527 0.8088 1.7971 -0.795 -2.3042 1.4779 0.1838 3.1256 -2.4318 3.3857 2.3559 -3.2254 -1.7418 -2.2776 -1.0811 -2.2516 -2.8331 2.226 0.0133 3.898 4.3749 -3.7173 -2.5733 -4.0022 -0.9806 -2.4831 -1.2301 -3.3248 -2.1497 -1.6689 -0.4505 -0.3977 -0.4662 -0.4275 -0.9638 -0.1788 0.3204 -0.1689 0.1224 0.5772 0.3323 0.5564 0.3287 0.2969 -0.2318 1.436 -0.5803 -0.1049 -1.7003 -1.5629 0.8076 0.9674 0.5564 0.9449 0.4706 2.0601 2.0825 1.0238 -1.2376 -1.2046 0.0212 -0.3464 0.9619 -0.7382 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000027F40000000D Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 58.3818 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.399 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18339930444692619796 10967382 1 17907571785225622740 1100329 8 18194678172620123336 11578080 2 16843572055254961347 11680986 33 18342446028992628336 116883 192 18411978065832330119 12553582 1 18195525028939997478 13032168 30 17626375723580724248 13052359 8 18119250554047762402 13140716 1 18341612560138855856 14790565 3 17545045260812735725 14866123 147 17904198131280911914 15042514 8 18193840332234045938 16945 1 18125147492800261142 193761 8 18412539916711895516 19591789 44 17331118291396200750 20157964 124 17619065475413147071 20645476 183 17759546386399778798 20739085 24 17686629347546339305 21665062 11 17544764881320626387 22182313 1 18202281433761758932 2334 1 18341324543916566228 23558518 356 18337382756018079462 23559900 14 17911515395161460214 23598291 2 17411350114605412599 2748010 2 18272080609040432908 3091708 16 8991411921492256410 352729 6 18197220243804325862 43471831 8 17112692592866548266 54173680 148 18339080376534104846 58807428 26 17259337770314856162 7832392 63 16322312580555974472 81228 2 18335415768423441299 8809292 202 18268145357728885596 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 352.82 5.18 4.72 0.9 6.53 0.9 0.12 -0.54 1.89 -3.26 -0.59 0.55 0 0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 747.052 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 198.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 13 22 3 19 21 20 4 14 8 6 9 12 15 11 2 18 17 5 23 7 1 10 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.23 10 -0.15 11 -0.15 12 -0.18 13 -0.28 14 -0.14 15 0.71 16 0.14 17 0.14 18 0.28 2 -0.36 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.57 4 -0.14 5 0.28 6 0.08 7 0.03 8 0.08 9 -0.29 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 2 acceptor 1 3 acceptor 3 13 16 17 hydrophobe 6 1 6 7 12 14 15 rings 6 4 6 7 8 10 11 rings 18 0 0 0 0 0 0 0 1 1