4113038 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 42 43 44 16 16 16 8 8 7 7 7 7 7 6 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 2 2 3 3 4 5 6 6 6 7 7 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19 19 21 21 22 25 25 25 28 28 29 23 24 24 25 27 28 20 26 20 23 39 8 23 24 26 27 42 27 29 12 14 15 13 16 17 19 20 30 31 18 32 21 33 18 34 35 22 36 22 37 38 26 40 41 29 43 44 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 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 41 42 43 44 0.8641 3.7105 8.5693 -2.7046 6.2495 -1.5901 0.1718 1.5336 6.5665 8.8051 -5.1875 -5.9851 -7.1434 -3.9492 -5.5271 -5.6586 -7.4699 -6.666 -7.9412 -2.6858 -6.4628 -7.602 -0.275 2.0192 4.3421 5.8309 7.959 10.1502 10.0765 -3.7883 -4.0533 -4.9112 -4.7748 -8.3554 -6.9294 -8.836 -6.1976 -8.227 -1.7263 4.1413 3.8601 6.0778 11.0282 10.9282 -0.0916 -0.5987 1.8996 0.5747 -2.1224 0.3584 0.0553 -0.1912 0.2103 -0.6743 0.9486 -0.1459 0.0765 0.784 2.2435 -1.4559 1.3865 2.462 -1.0177 0.5617 -2.5312 -2.3125 0.1257 -0.2898 -0.6983 -0.9683 0.3084 1.2398 -0.1373 1.6981 -0.0046 3.0934 -1.691 1.5806 3.4701 -0.8703 -3.5403 -3.1503 0.3756 0.2326 -1.5196 1.1014 1.8687 -0.8024 -2.1276 -1.1747 0.3791 0.7688 0.4363 -1.2921 0.335 0.3439 0.4521 0.3365 -0.4556 -0.0835 0.6987 -1.2818 -0.0625 -0.4701 1.0858 0.7069 1.0711 -0.4576 -0.0914 0.6777 -0.8815 -0.8752 0.5216 0.4709 0.3887 0.2974 0.2831 -1.8718 -2.0345 -0.3453 -1.0552 1.6874 1.0136 1.6724 -0.3936 0.9731 -2.2995 1.0623 1.0622 0.4794 0.2642 0.2347 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003EC28E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.9675 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.699 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17846497023843242127 10100884 174 18117278280071998995 10162869 55 16008748039878241550 10577160 183 12685082705289027081 106641 1 18333731334338170878 10666366 153 11674876715114490518 10670039 82 9655580699786358303 11135926 11 15285358397460991121 11211813 128 17240198808213901098 11315181 36 18408882928727893653 12013929 94 18341049721850030354 12082328 90 18412542089543094429 12098696 120 17060618898364379724 12592606 108 7997969077326968700 13177829 20 18409446994908419534 13383668 251 17896031204202495004 14118638 360 15625950785560163282 14150022 121 18270964544309070216 14251764 18 17458347442370500526 14251764 46 14851605479460657041 14671636 106 18261392299377945683 14849402 71 18336549416684382060 15183329 4 16298106471482851691 15510794 2 18060142011429108871 15728490 51 18260264165971902018 15840311 113 18410577315191886308 17093844 174 18410013209580544873 1754908 1 18260825995328723528 1754911 235 11815897847172839776 17686467 74 18335417993122230649 17780758 139 18410575068733527445 18335252 98 18409448090278528346 19841028 212 8213881284139791120 21095123 145 17775001323539724231 21130935 74 18261391083896945730 21362267 20 18186799197309865746 21792938 703 17168714175402639851 22224240 67 17894628150424935986 232437 2 18259984865187412810 23522609 53 17606435123145833637 24771293 8 17894912910692613796 28498 318 9439406839788198656 3092352 35 17988918968919447646 335507 130 18201438120552910815 3383291 50 16009038271528436993 3418910 222 18202013130928512928 3633792 109 10447933884655499252 3711267 37 16559034913392292752 4339292 15 13190633771580756577 45270241 37 18060423522257961924 474113 269 8502389832522187268 59682541 35 17458062673465324384 6126387 218 17240195509473251237 6691757 9 16370732525658831377 67123 10 18408040723926426298 68570916 9 18337111275409258860 9663363 56 17022619776592746517 9953998 17 18410013217991144437 9962374 69 16298671685020980142 9980921 7 13973695989117899067 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 571.71 37.3 2.1 1.25 62.62 0.02 -0.5 2.44 13.64 -3.82 0.44 -0.59 -0.01 0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1203.56 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 322.3 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 146 86 32 71 58 113 16 75 91 38 142 79 85 144 80 74 107 152 55 115 59 96 104 117 136 87 149 73 8 94 102 112 46 90 20 110 116 133 57 53 130 51 41 64 95 148 39 120 36 69 7 30 49 141 131 135 66 129 33 9 127 105 77 121 14 65 62 44 97 128 143 124 108 99 45 101 125 56 11 27 78 89 109 70 25 37 19 48 137 72 47 103 52 98 123 126 76 106 82 147 28 12 132 24 150 88 111 13 134 119 122 6 151 145 29 60 21 22 92 93 35 81 84 2 63 31 114 68 40 61 4 23 26 139 138 50 83 34 43 100 3 118 140 153 67 5 15 10 18 42 54 17 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 38 1 -0.08 10 -0.57 11 -0.14 14 0.2 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.29 20 0.57 21 -0.15 22 -0.15 23 0.44 24 0.43 25 0.29 26 0.57 27 0.44 28 -0.11 29 0.08 3 -0.08 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.57 42 0.37 43 0.15 44 0.15 5 -0.57 6 -0.49 7 -0.34 8 -0.34 9 -0.49 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 acceptor 1 9 donor 5 1 7 8 23 24 rings 5 3 10 27 28 29 rings 6 11 12 13 15 17 18 rings 6 12 13 16 19 21 22 rings 29 0 0 0 0 0 0 0 1 9