63759002 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 7 7 7 7 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 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 11 11 12 13 13 14 14 15 16 16 16 17 17 17 6 10 20 10 13 10 14 7 32 33 6 7 8 9 18 19 11 21 12 22 12 23 24 15 16 15 17 25 26 27 28 29 30 31 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 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 -0.2488 1.2793 2.028 -2.1003 -2.6507 -1.477 -2.6466 -3.8549 -1.5074 1.084 -3.8854 -2.7115 2.5682 3.294 3.6272 2.8299 4.372 -2.1083 -3.6718 -0.322 -4.7786 -0.6314 -4.8233 -2.7379 4.6532 3.4676 1.896 3.3224 4.9248 3.9545 5.0673 -2.1437 -1.1109 0.6715 -0.9588 1.221 2.5658 0.6814 -0.0121 2.1648 -0.0101 -1.397 0.293 -1.3951 -2.0887 -1.288 0.8249 -0.4291 -2.6663 1.823 2.6614 2.55 1.6521 0.514 -1.9736 -1.9334 -3.1657 -0.7204 -3.2152 -3.2263 -2.6255 2.0351 2.7661 1.4443 3.581 2.3237 -0.4933 0.2095 -0.4946 1.4135 -0.0615 -0.3563 0.1171 0.0704 -0.5193 -0.2476 -0.0926 -0.3875 0.4346 -0.248 0.2218 0.942 -0.5081 -0.698 0.0526 -0.7393 0.3012 -0.7965 0.0079 -0.5251 0.4113 0.2419 1.0579 1.9187 0.4126 -0.8759 -1.264 1.4951 1.4568 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03CCE29A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.8252 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18268427004551813027 10616163 171 18411701001761022503 10759866 29 18409733954268353084 12107183 9 17833267519464663264 12173636 292 18271518724101737973 12251169 10 18410289173006445494 12346645 44 18409449232454576836 12553582 1 18127120003876452887 12932764 1 17560790069816328110 14144814 61 18409728434950443685 14178342 30 18265878178128190482 14289901 80 18409728460841573594 14787075 74 17980760764039107940 15196674 1 18408321103117095519 15375462 189 18339081596246755883 15442244 35 18265612083197192810 15536298 74 18410572890394019006 15669948 3 18201995564453379359 17492 89 18409446955917149603 19050596 39 18409163329081786338 19422 9 18336546027748690418 200 152 18338227280265423767 201361 129 18408325471573381228 20279233 1 15213296443382410568 20442098 301 18341887502449677958 20510252 161 18273501160957490297 20645477 70 18260818289667491895 21267235 1 18408892832036612182 21501502 16 18409445856309692638 22445834 79 18334573508072670723 2255824 54 18113620080146673886 2297311 6 18058467545414182685 23402539 116 18059849580929329103 23463225 33 18408881806739389031 23559900 14 17987522498551605446 23598291 2 18335985251228127454 312423 11 18335994077196023078 3312278 4 18337392763582172207 4214541 1 18411136905288190252 474 4 17823141279830406060 4990 188 18272384083293249764 5104073 3 18408321081541753680 53777708 50 18410293575569554546 57096353 35 18337107994159739846 58051976 100 18263082132600461087 603831 33 18268981141253708382 6992083 37 18190748526795175085 7097593 13 18192425264916268666 7364860 26 18410008819681051678 77779 3 18409730664191561630 9709674 26 18408045117077349794 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 329.93 8.24 2.69 0.85 2.14 0.07 -0.16 -0.34 0.02 0 -0.65 -0.02 -0.13 -1.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 698.153 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 181 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 3 23 20 14 22 6 21 5 17 7 19 9 16 2 18 15 12 11 8 13 4 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.6 10 0.72 11 -0.15 12 -0.15 13 0.17 14 0.17 15 -0.15 16 0.14 17 0.14 2 -0.62 20 0.4 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.62 32 0.36 33 0.36 4 -0.99 5 -0.14 6 0.1 7 0.41 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 donor 1 2 acceptor 1 4 cation 1 4 donor 4 1 2 3 10 cation 6 2 3 10 13 14 15 rings 6 5 6 8 9 11 12 rings 17 0 0 0 0 0 0 0 1 5