6421522 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 8 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 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 6 8 7 11 25 10 11 5 6 17 18 7 19 20 21 22 10 9 23 24 12 13 26 27 14 28 15 29 16 30 16 31 32 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 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 -0.8882 4.939 5.5494 1.5014 2.8176 0.2995 4.0076 -2.0497 -3.2655 4.3762 5.8611 -3.8069 -3.8609 -4.9438 -4.9978 -5.5391 1.4244 1.4658 2.8616 2.8686 0.306 0.3334 -2.0283 -2.0671 4.9632 3.8801 6.7293 -3.351 -3.4475 -5.365 -5.4612 -6.424 -0.4704 -0.4932 1.4442 -0.3125 -1.0552 -1.2205 -0.1669 -1.2727 -0.4412 1.0111 0.5161 -0.3437 0.2392 0.4341 1.0171 1.1145 0.5556 0.0966 -1.9402 -1.4128 -1.6113 -2.0631 -2.1173 -1.6907 -1.3147 1.5858 0.5139 -0.8672 0.1732 0.5106 1.5475 1.7204 -0.1593 0.7935 -0.1042 -0.1535 -0.3842 -0.3731 -0.1226 -0.3324 -0.0976 -0.6696 0.7729 1.1842 -1.1598 1.4039 -0.94 0.3418 -0.8209 0.8647 0.2629 -1.42 -1.3974 0.3275 0.368 -1.3469 1.3837 -1.438 1.4164 2.0204 -2.1627 2.402 -1.7668 0.513 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0061FC1200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 25.4795 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18413386549191985751 11089746 13 17275378816199001882 117890 112 18272931618049888904 12507557 5 18333455356877673781 12555020 224 9367338215984623985 12596602 18 16008751324763546420 13167372 99 18340768144120736600 13288520 33 10665229250708242951 13533116 47 17604425194372801914 13631057 29 18128526245437591319 13668630 136 8862942788148487040 13675066 3 17458346325104471262 13862211 1 11025796513456317568 14123256 34 11602817969946231704 1420 363 9007055777084665900 14251718 22 13614517476402124486 14455015 7 8790882995065814735 14528608 73 16056876935968285486 14573314 32 14045745910814030824 15048467 5 18201719552495584424 15183329 4 15051741863013720942 15188451 53 15502665952942079643 15348495 7 17168150078234098392 15716309 27 13045942404223512008 17780758 139 14923946752110042757 17834072 33 13110957643634222034 17844677 252 10953458522552791206 17870717 6 13110962020601594069 18222031 100 9511460000855868478 19489759 90 15482673476688932417 200 152 8790885177136275327 20281389 69 18410008831885322144 20645477 56 18260828193893374359 20645477 70 10880001272325344068 21150785 3 14404895916665601264 22061861 79 11455893550677432048 22646028 1 11097852999461235350 23198884 109 16559033779335991093 23402655 69 17561362885531330558 23522609 53 11171046255846389846 23590187 198 13262401063808439865 2767999 5 18131347509899068704 2916195 48 18334575763067397945 300161 21 17917707993917330334 312425 54 16008746892225266129 34797466 226 14189568676015100154 351380 3 11241970386512750568 4259306 186 9943812170494756260 465052 167 10953458514436967184 49783359 22 13767926831898731219 5104073 3 18115019840095163234 542803 24 17632578244840195703 543368 44 17632856434610004313 5924683 9 17532099456857775635 7062679 6 17917437505551437113 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 313.44 16.77 1.28 1.11 8.53 0.03 0.14 7.33 2.44 0.26 -0.14 -1.09 0.13 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 652.573 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 180.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 46 38 39 31 15 52 2 50 28 19 41 20 16 49 9 57 56 29 43 23 10 44 58 27 26 54 34 55 6 48 7 5 53 42 35 22 47 4 51 13 14 3 59 36 33 25 18 40 11 37 24 8 32 12 45 21 17 30 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.56 10 0.08 11 0.04 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 2 0.03 25 0.27 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 5 0.18 6 0.28 7 -0.33 8 0.42 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 donor 3 2 3 11 cation 5 2 3 7 10 11 rings 6 9 12 13 14 15 16 rings 16 0 0 0 0 0 0 0 1 2