56929162 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 16 9 8 8 8 7 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 2 3 3 4 5 5 6 6 7 7 8 9 10 10 11 11 11 12 12 14 15 16 16 17 17 18 19 19 21 21 21 7 9 20 14 21 13 18 31 8 9 8 10 12 13 14 22 13 16 17 15 23 15 24 18 25 19 26 20 20 27 28 29 30 1 1 1 1 1 2 1 1 1 2 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 2 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 1.4697 -5.8726 5.8682 -1.3288 -3.5808 0.4226 2.5171 1.7739 0.1543 3.8968 -2.416 2.4378 -1.1525 4.5293 3.8112 -2.416 -3.5824 -3.5822 -4.7487 -4.7485 6.5477 4.4059 1.8863 4.3145 -1.5206 -3.6015 -5.6567 7.6007 6.1791 6.5159 -2.692 -1.8823 1.4481 0.8464 -2.8827 2.4687 0.0677 -0.6044 0.352 -1.0757 -0.4586 -0.8122 1.4941 -1.6402 0.6808 1.6458 0.4611 -1.3201 1.2262 -0.5551 0.7181 -0.178 -1.2409 2.254 2.5281 0.8627 -2.3071 -0.9497 0.1157 -0.2591 -1.1356 2.6594 -0.6822 0.0318 -0.0976 -0.0162 -1.1011 0.642 -0.1892 0.5093 0.0558 -0.4052 0.0227 1.0079 0.02 0.0987 0.7963 -0.5469 0.5948 -0.5448 0.597 0.0271 -0.8202 -0.9552 1.5542 1.1836 -1.0139 1.0491 1.0433 -0.8826 -1.8485 -0.2893 -1.4471 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0364AB8A00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.3607 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.593 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18411704262236701377 10411042 1 17831304166225844899 10498660 4 18261665970599377277 11595378 159 17023172799779799580 12236239 1 16298384673541176722 12390115 104 18339934710133338161 12403259 415 18200592613475681880 12596602 18 16081093713698039025 12616971 3 13829856871541211058 12730499 353 18342463621210665539 12788726 201 17846219891247331872 13402501 40 18412544314399905321 14251752 14 18334577919969188038 15099037 51 18131071558704033294 15183329 4 18273221863782315242 15196674 1 18341330075755172707 15927050 60 18408041818801650842 1601671 61 18409446995003618284 17834072 8 18130793365219304980 18186145 218 17989202685394033946 19784866 170 18260548918119026555 200 152 16128662955119108810 20281389 69 18187363234026031532 20645477 56 18410293622771970607 20645477 70 17489318464485368262 21033648 29 18341322379253211840 21279426 13 18268997488532161726 21421861 104 17823401727037710602 21709351 56 18130221657231539894 221357 26 18060416893736631689 22224240 67 13767931247130698224 23198884 109 16559032688398479909 23227448 37 18270115846091258655 23402539 116 18271803548878632895 23402655 69 17988924457317614335 23559900 14 17988641948018683360 293599 30 18410293596806773611 3004659 81 18335988585051326414 3009799 131 17561362886137771136 335352 9 18343585149172772758 3524813 1 18411411817628998441 3545911 37 18411983563522058377 4072396 5 18202273677198840234 4214541 1 18340769333436150994 495365 180 17274528923881036338 5104073 3 18189059716233046419 542803 24 17530683229940434440 56616090 163 18411983563532900262 56616090 46 18410296917159891558 59755656 215 18342745087776452182 59755656 520 18334852835882679911 633830 44 18116144653406960322 7471813 234 15051735309183706952 7808743 9 18263361559020494864 9996256 80 18342738563188801639 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 406.16 13.38 2.18 0.89 5.14 0.32 0.02 -5.26 1.35 -1.28 0.16 0.06 -0.19 1.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 885.826 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 225.2 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 2 12 32 15 27 54 42 22 24 23 21 55 34 5 13 4 44 20 30 9 26 11 18 28 33 10 3 19 7 56 43 16 53 1 41 14 31 25 29 17 39 8 40 37 46 6 47 48 36 45 38 35 49 50 51 52 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.08 10 -0.15 11 0.09 12 -0.15 13 0.57 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.19 20 0.19 21 0.28 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.36 31 0.45 4 -0.57 5 -0.53 6 -0.57 7 0.04 8 0.23 9 0.29 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 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 5 1 6 7 8 9 rings 6 11 16 17 18 19 20 rings 6 7 8 10 12 14 15 rings 21 0 0 0 0 0 0 0 1 3