54687269 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 8 8 8 8 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 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 13 13 14 15 16 16 5 7 10 17 15 31 17 6 8 18 11 19 20 12 13 21 22 23 10 14 15 12 24 25 26 27 14 28 29 16 17 30 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 5 1 6 8 18 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 -2.5759 2.0954 2.9943 4.3333 -3.4921 -4.9003 -1.3007 -3.4279 1.3413 1.0614 -4.9821 -0.2389 -1.0532 0.2567 2.7461 3.7126 3.4301 -3.2447 -5.2038 -5.6167 -3.6339 -2.4277 -4.1479 -4.6778 -6.0104 -4.3436 -0.4191 -1.8673 0.413 4.7557 3.9557 0.546 1.4859 -2.5283 1.9596 0.335 0.1552 0.1071 1.5288 -0.8184 0.5287 -1.0093 1.0025 -1.2437 -1.7041 -1.1993 -0.2816 1.1359 -0.5679 1.0652 -0.0034 2.4625 1.629 1.4278 -1.945 -1.1298 -0.8455 2.057 -1.9635 -2.7654 -0.5542 -2.6437 0.501 0.279 -0.4947 0.2325 -0.5728 -0.0019 0.3221 -1.516 -0.0538 0.1938 0.9762 0.3792 0.0857 -0.0989 -0.2347 -0.1359 0.1392 -1.1452 0.5303 -0.8162 -0.981 -1.9506 -2.3341 0.4966 1.3319 1.8498 0.5682 0.0596 -0.2774 -0.2615 -0.5887 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342762500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 53.4258 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.472 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18335135380094808861 10646746 165 17894905179292798389 10967382 1 18413390938664100498 11471102 20 18413670210333131236 12032990 46 18410299068985635315 12236239 1 17346884446915307657 12403259 415 18260831466827154893 12670546 56 16443331057868856793 13380535 76 18412261770350624570 13583140 156 16806423933971336165 13760787 5 18060135419128594999 14897335 6 18341890827038746738 15196674 1 18411702067381682641 15219456 202 18335136475569724293 15536298 74 18272652333443260614 15961568 22 17168432669923847780 16945 1 18341902848868583594 18186145 218 18262520282243043797 19026448 4 18186801348997360583 200 152 17846213323967807984 20645477 56 18335978791317836776 20645477 70 18272092664929542086 21267235 1 18343030960509770134 221490 88 18338520724751654479 23402539 116 17275384291881565857 23402655 69 18273492356095386781 23557571 272 17821729408258427789 23559900 14 18265890259713185122 25 1 18413101779721936852 2748010 2 18339935912571122278 3268164 11 16950274110228753663 33824 294 18410856560098985506 3545911 37 18411422842862365976 42630746 31 18343301470165734346 449060 62 18273498991877608480 5104073 3 18336548222798648465 5281201 14 18261676978215214413 633830 44 18059582330282974357 69090 78 18412542137062352887 7364860 26 18272090466402022030 77779 3 18411983533879312905 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 326.37 9.37 1.97 0.87 5.73 0.34 -0.14 -1.18 0.21 -1.52 -0.23 0.75 -0.14 1.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 691.122 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 183 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 2 19 8 14 22 20 15 6 16 21 9 10 18 13 7 5 11 17 3 12 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.36 10 0.08 12 -0.15 13 -0.15 14 -0.15 15 0.05 16 -0.14 17 0.71 2 -0.23 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.45 4 -0.57 5 0.28 7 0.08 9 0.03 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 6 1 1 acceptor 1 11 hydrophobe 1 3 donor 1 4 acceptor 6 2 9 10 15 16 17 rings 6 7 9 10 12 13 14 rings 17 1 0 1 0 0 0 0 1 3