12639812 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 8 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 2 3 3 4 5 5 5 6 6 7 7 7 8 9 10 10 11 11 12 12 13 14 14 14 15 15 16 16 18 18 19 19 20 6 7 9 17 34 17 8 9 11 8 12 14 17 21 22 10 15 16 13 23 13 24 25 26 27 28 18 29 19 30 20 31 20 32 33 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 7 1 14 17 21 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 3.0257 -1.9655 3.4025 3.6157 -0.4884 1.8418 3.0807 0.6922 -1.72 -2.6116 -0.5851 1.7778 0.5643 4.1576 -2.3295 -3.7486 3.4001 -3.1846 -4.6036 -4.3215 2.1203 0.7321 -1.5276 2.6698 0.5145 5.135 3.9417 4.2417 -1.456 -3.9911 -2.9653 -5.489 -4.9872 3.6011 0.5303 1.1237 -3.0464 -1.4311 1.3596 1.1937 -0.7882 0.6649 0.7929 -0.111 2.5529 2.4022 3.0817 -0.8105 -0.4796 -0.6101 -1.7549 -1.3469 -1.4775 -1.8459 -1.085 -0.2706 3.085 2.8184 4.0224 -0.5513 -0.0719 -1.7963 -0.1157 -0.3388 -1.6343 -1.8662 -2.5212 -3.6683 0.0106 2.1688 0.1694 1.7496 0.3707 -0.0927 -0.532 0.4943 0.9991 0.2903 -0.3064 -0.7865 -0.8933 -1.6026 -1.0252 0.9259 0.5889 -1.7051 0.2458 -1.0696 -0.9732 1.0449 -0.3918 -1.2466 -1.4338 -1.1797 -2.382 -2.0705 -1.5576 1.95 -2.7293 0.7403 -1.599 0.9016 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00C0DE4400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.0037 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.588 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 17846786242836035110 10062212 137 18059860605962976807 11578080 2 18058430123876563417 12363563 72 18260263023536604978 12410352 35 18273214209713166159 12553582 1 18335990791709533010 12633257 1 14476966709233183311 12824470 246 18273215300518561617 13083527 12 18263904658057242936 13533116 47 18124880316429626847 13583140 156 15554161459337243784 13911987 19 17534366684320556364 13931106 250 18049985715291434660 14251764 38 11748379110286817014 14767858 380 18189076303644345228 14848160 33 18261386780007100163 15099037 8 18343026600901654585 15342816 4 18410581677923207814 15375462 189 17915747681076202233 15534591 1 10665234747807725425 15537594 2 18266761124324568162 17818456 19 18058746706047430473 1813 80 18412831291250360277 18186145 218 16951115305211895553 19141452 34 18125444111599906369 20291156 8 18341896289873247975 20626108 58 18340473547718126411 20645477 70 18043532922171596337 20671657 53 18261666047639412205 21452121 199 18334563647260548824 21731516 1 18337113371664606700 2255824 54 18192716863173009548 23114952 82 17313951964254687045 235170 7 15647351731127709114 23598288 3 17682135282751555988 23598291 2 18197522733803217293 339767 52 18341039736119314182 46194498 28 17314510533573029623 5281201 14 17823128085891151125 7064713 232 17275113795136844675 7970288 3 18410859841170026950 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 388.11 8.68 3.11 1.54 1.94 0.78 -0.14 -7.92 0.91 -2.16 0.46 0.27 -0.24 -1.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 833.155 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 213.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 17 10 13 16 19 5 18 6 11 7 14 20 15 8 4 12 2 3 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.36 10 0.09 11 -0.15 12 -0.15 13 -0.15 15 -0.15 16 -0.15 17 0.66 18 -0.15 19 -0.15 2 -0.57 20 -0.15 22 0.15 23 0.15 24 0.15 25 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.5 4 -0.57 5 0.09 6 0.08 7 0.34 8 -0.15 9 0.4 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 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 17 anion 6 10 15 16 18 19 20 rings 6 5 6 8 11 12 13 rings 20 1 1 0 0 0 0 0 1 1