65755 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 16 16 16 8 8 8 8 7 7 7 7 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 2 2 3 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 15 16 16 17 17 19 19 20 20 21 21 22 22 24 25 25 27 28 16 21 22 26 26 28 18 23 38 23 24 16 18 19 17 24 33 11 25 27 14 15 26 14 27 28 17 29 18 30 20 23 21 22 31 32 34 35 25 36 37 39 40 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 16 1 8 17 29 1 1 17 9 16 18 30 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 34 35 36 37 38 39 40 -0.0591 -3.922 -6.4895 1.4026 -2.2907 -1.6577 4.2465 -0.102 2.6554 5.7333 6.9076 -6.4197 7.1296 7.7684 -7.7538 0.3823 1.8007 1.0722 -1.3895 -2.2561 -1.8511 -3.7196 -1.782 3.8231 4.5155 -5.6767 5.8605 -7.9283 0.0772 2.3478 -2.1922 -2.3298 2.4016 -4.2995 -4.1135 4.7891 3.8448 -2.5677 5.0491 -8.9017 -0.6704 1.2616 2.8477 -1.3886 -2.0602 0.1325 -0.8964 -1.4439 -0.6789 1.2508 0.7197 0.2942 2.1884 1.3 0.6192 -1.8996 -1.7886 -1.535 -1.0845 -0.8438 -0.8526 -0.5206 -0.9054 -0.3235 0.8558 1.3656 2.1382 1.9181 -2.9269 -2.7388 -1.7849 -0.0239 -0.1353 -0.9026 -1.0138 0.611 1.7216 -1.985 2.699 2.3659 2.4756 0.3715 -0.0307 -1.8788 -2.1813 -2.327 -0.6299 -0.0639 1.046 0.3168 0.6427 0.1729 -1.0198 -0.1845 -0.0001 1.2264 0.6254 -0.7252 -0.3028 0.7097 2.1821 0.5268 -1.7086 0.3705 1.0182 0.1734 -0.6864 -0.119 1.4581 0.6414 2.6455 2.7138 1.8677 1.375 -0.3684 2.0501 1.0224 -3.1194 -1.1265 -0.2614 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000100DB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.6531 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 67.782 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17240483606561628768 10753850 27 9943807781133268184 11991303 11 17060328648463432047 12035758 1 15864075360520022663 12633257 1 16515408503408825670 12895836 83 18131062740972553287 12895837 130 18337676420249321173 13140716 1 15286224868189565659 13257819 37 17060617798493926519 13685833 64 9079114457991906466 13911987 19 17418374667310171395 14767858 380 16200150963431650827 14931854 50 16200436840364744105 15131766 46 18338230587374579404 15183329 4 15195567896489788239 15188451 53 10881397630053111692 15324884 4 15193849462827107678 15510800 12 8934721153673292280 15961568 22 18340487773188549913 16994733 274 18410287025770756697 17492 54 17203327789002753827 17980427 23 17458630072097997054 19784866 240 9727630631254100283 19841028 212 9799429810243500732 19958102 18 16128391371847810948 20105231 36 14045734955624006077 2026 5 10159696881201470517 20691028 202 18116436036879231780 21033648 29 17749403558868426354 21307412 95 14117516579804622557 21344244 181 13254786950070886261 21585482 111 18042402439651609861 22122407 14 18261684773818720656 22224240 67 17167580488450985899 23569943 247 12103582856946590125 23576562 1 16987699351508567881 24771293 8 17821450153938019317 2838139 119 18412258476084490752 3103668 31 16700033075913212015 34797466 226 18272092635460551439 5104073 3 15503200186016230673 5718773 13 10735886053958181852 57527585 21 17628052531186828437 59682541 35 17240490195922403273 59682541 52 17489035873096345846 9689198 14 18410296904095271237 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 524.45 20.64 2.53 1.84 2.33 1.12 -0.34 23 0.35 0.23 -0.17 -0.19 -0.98 -0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1085.184 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 10 76 30 100 48 64 63 29 88 62 80 91 47 57 67 98 66 24 45 74 42 40 12 61 97 23 89 56 9 99 84 90 35 65 69 5 20 51 58 94 34 46 86 93 87 6 19 55 37 60 75 14 95 27 85 72 11 3 43 16 50 70 44 83 71 79 25 7 21 77 92 18 49 82 53 81 28 39 73 36 96 41 15 54 38 8 59 2 31 52 78 13 17 26 4 68 32 33 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.45 10 0.31 11 -0.42 12 -0.34 13 -0.34 15 -0.34 16 0.44 17 0.28 18 0.58 19 0.12 2 -0.29 20 -0.28 21 0.37 22 0.37 23 0.71 24 0.57 25 0.32 26 0.43 27 0.04 28 0.23 3 -0.08 33 0.37 38 0.5 39 0.15 4 -0.57 40 0.15 5 -0.65 6 -0.57 7 -0.57 8 -0.39 9 -0.65 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 12 acceptor 1 15 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 10 13 27 cation 3 5 6 23 anion 4 8 16 17 18 rings 5 10 11 13 14 27 rings 5 3 12 15 26 28 rings 6 1 8 16 19 20 21 rings 28 2 2 0 0 0 0 0 1 2