3309922 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 17 17 8 8 8 7 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 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 21 22 22 24 24 21 23 18 24 20 24 15 41 7 8 9 10 25 26 11 27 28 12 13 29 11 30 31 32 33 14 15 16 17 18 34 19 21 35 22 36 20 20 37 23 23 38 39 40 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 1 2 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 9 6 12 13 29 3 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 -3.8209 -4.9193 2.9642 4.5599 1.6422 -0.4332 0.693 -1.6205 -0.3167 0.1843 -1.3363 1.0242 -1.4833 1.2882 1.9297 -2.0556 -1.9324 2.5109 3.161 3.4221 -3.1249 -3.0015 -3.5979 4.263 0.9172 1.6071 -2.5542 -1.7272 -0.4029 0.5736 0.4878 -1.7698 -1.7548 0.6014 -1.6932 -1.4736 3.886 -3.3569 5.0251 4.3082 1.2546 1.4999 2.9177 1.7936 1.7292 -0.9517 -2.0372 -2.9669 -2.857 -0.9385 -4.1866 -4.1124 -0.2286 0.0369 0.4456 -0.2798 0.2982 0.6287 1.0786 0.3697 1.0417 1.1914 1.522 1.8032 2.2023 -3.2562 -2.5878 -2.3949 -3.1274 -1.3821 -5.1156 -4.1488 -4.0338 -5.0037 0.4801 -0.1658 0.4183 0.3471 1.9902 1.818 3.2975 -1.813 -2.3323 0.3616 -1.8739 -0.0692 2.666 -0.3561 -0.2745 -0.1171 0.5912 -1.0288 -0.9284 0.4591 0.5161 -0.7193 1.5146 -0.7116 1.6785 -0.8085 1.3985 0.2221 -0.78 1.6101 0.3808 -1.3989 0.7599 -0.7422 -0.4502 0.9418 1.5902 -0.6001 -2.0816 -1.9325 -0.4502 -1.5551 -1.6246 2.6399 2.2048 2.5247 -2.0865 -1.3999 2.4414 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0032816200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.1834 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.754 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17912963639977063995 105312 117 18340498841091899244 10871710 139 17680436846334215076 11477941 20 17335073733360102588 11640471 11 18188201091544895248 121448 382 18060129972914982179 12160290 23 18195803192212164427 12173636 292 18271537450206861521 12363563 72 8790600369069913473 12553582 1 17619626221362341882 12633257 1 13984659265373550716 12707595 3 9294991454366956409 12788726 201 18120644996800891243 13134695 92 17539688002249132983 133893 2 18053664672840244275 13583140 156 16878777189421183297 13681431 1 17619641184827525435 13965767 371 18261664875097970904 15342168 16 18337113350533096725 15439362 3 18269000782661087028 15463212 79 18263924522058966616 16752209 62 18196072563807562943 16988056 13 17472136172396780109 1813 80 17050497639826686823 18785283 64 18121791530057301147 20600515 1 17193468734187342235 20739085 24 17834670500871440442 21033650 10 17059236777509180576 21285901 2 17556042485966664855 21524375 3 18260552250749943265 2255824 54 17983015540386520015 22907989 373 18124028194010434495 23419403 2 17108819224019231018 23557571 272 17626100111703611264 23559900 14 17905899080843588075 23598288 3 18263921201849371706 3057174 1 18271814471175944799 350125 39 18341345426106166123 3729539 64 17763506883123326326 458136 41 18199202710746013459 474 4 18268145349624332137 5081480 168 17547856252799418141 59755656 520 17843994552463165721 6287921 2 18122062005712346845 6442390 28 18057348204465862963 7164475 11 18121212349485732806 81228 2 17908994548914136034 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 475.06 7.75 4.37 1.93 1.59 6.41 0.18 -10.11 -1.28 0.43 -1.91 0 -0.65 -1.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1031.192 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 263.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 3 8 6 4 7 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.18 12 -0.14 13 -0.14 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.18 20 0.08 21 0.18 22 -0.15 23 0.18 24 0.56 3 -0.36 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.36 41 0.45 5 -0.53 6 -0.81 7 0.27 8 0.27 9 0.56 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 5 3 4 18 20 24 rings 5 6 7 8 10 11 rings 6 12 14 15 18 19 20 rings 6 13 16 17 21 22 23 rings 24 1 0 1 0 0 0 0 1 3