19922603 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 17 8 8 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 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 13 14 15 16 16 16 17 17 17 11 18 37 18 5 6 9 19 7 20 21 8 22 23 8 24 25 26 27 10 28 29 11 12 14 15 30 14 15 16 31 32 17 18 33 34 35 36 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 16 13 17 18 33 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 32 33 34 35 36 37 0.5631 -5.155 -3.0759 3.0558 3.3464 4.4566 4.5058 5.2277 2.2361 0.7625 -0.0631 0.2285 -1.9568 -1.4227 -1.1312 -3.4108 -4.3337 -3.8333 2.5487 2.484 3.6596 4.9183 4.4547 5.1727 4.1295 5.2148 6.2756 2.5666 2.4203 0.8575 -2.0632 -1.5308 -3.6246 -4.0399 -5.3766 -4.2982 -5.406 2.3451 -1.276 -1.233 0.0548 -1.2473 0.5639 -1.861 -0.6937 1.0377 0.7273 1.2771 -0.1335 0.1055 0.9661 -0.4443 -0.2259 0.9964 -0.9591 -0.1769 -1.92 -1.0547 1.0225 1.3081 -2.4274 -2.5539 -0.829 -0.6288 1.0397 2.0651 -0.5685 1.3977 -1.1159 -0.9254 1.5757 0.6902 1.6625 -1.7397 -1.5552 -0.7362 -1.637 -0.1304 0.609 -0.4556 -0.1689 -0.8445 0.6872 0.6282 -0.3525 1.5872 0.585 -0.3742 1.5656 0.5629 0.7444 -0.715 -1.0777 0.6374 1.6425 0.4277 -1.258 0.489 -0.9304 -1.9321 -0.5347 1.7351 0.352 2.3593 -1.1399 2.3209 1.3828 1.6267 0.8804 -0.125 -1.5634 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 012FFEAB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 40.0885 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 250 16415480454386357827 10498660 4 14995999930578822734 11046707 91 17989204850020588699 11769659 78 17988919002629916825 11796584 16 17703792530950900791 12251169 10 12823005401301693032 124424 183 16343981403876616297 12553582 1 17967248685019222808 12596602 18 16773794801499947882 12633257 1 15481832449474038391 12644460 14 15122938655474716314 12670546 177 17168427180733764911 12969540 114 17095238154907903994 13167823 11 18131632304706144491 13288520 33 17988927777559364759 13533116 47 18128252479546419841 13583140 156 16486680377656919744 14178000 29 18409449214879270308 14178342 30 14260536606970073355 14911166 2 17458341970223592601 15163728 17 14057558973559488727 15848700 24 18259982686847735212 15848702 151 18409447007318807941 16945 1 17458333174362913089 17357779 13 17894346679078593540 17834072 33 17917433163735055056 17959699 21 14851897988530157126 1813 80 18410022017624864484 18186145 218 17023186058375393393 19141452 34 18343023259585532845 193927 3 17917439760219512679 19489759 90 16056599799124971577 19784866 240 18272937158816352183 19862831 5 16587745330661558528 200 152 18411986840967136376 20281475 54 18342737373682684122 20374829 77 18335136458352957938 20645477 70 17894636907694681770 20871999 31 17530965748325491300 21069387 34 18339646740875607299 21637258 2 17846487132412356983 221357 26 17749099011580303789 22485316 2 18202563973405016848 22620623 9 18190453870432029644 22713019 99 18333730234214892859 23227448 37 15069488075175624310 23379529 103 18047757289080865827 23402539 116 18113900420924756380 23557571 272 18114471042064471012 23559900 14 17489297607564685000 26918003 58 16702302321614364290 2838139 119 12829477177607884583 2871803 45 18040436560437211994 3286 77 18131627881375250024 34797466 226 14057013697638992915 351380 3 18131351920762306294 4028521 119 16225769610118098666 4072396 5 14692576507149656985 4325135 7 18272930562242431644 46194498 28 17604705724124144831 465052 167 16271929371335812599 5104073 3 16988845024943616915 559249 180 17988925522791510527 58807428 26 12607404382034914220 633830 44 17894912931840694785 76465 3 18342452613109018770 83771 10 18411698777115188332 960060 61 18333737922691428534 9709674 26 18042697109152228226 9971528 1 18335136531083117340 9981440 41 17256805028096137209 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 360.56 10.41 1.78 1.4 1.82 0.68 -0.07 -4.53 -3.27 0.64 -0.58 -0.82 -0.17 -0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 743.83 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 208.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 133 119 137 73 97 45 99 132 65 124 34 136 80 102 93 77 74 94 72 35 63 96 118 64 11 95 27 87 78 5 128 75 66 108 79 101 91 98 48 115 86 121 15 51 134 14 110 84 30 57 112 103 82 36 43 60 6 122 126 70 100 52 25 104 40 120 4 117 85 56 111 107 76 129 105 135 28 71 22 81 114 17 18 90 23 61 59 116 9 46 83 21 50 106 10 13 8 123 32 138 113 42 125 24 26 109 68 7 3 16 130 29 33 127 2 55 53 44 49 47 12 69 54 67 88 38 37 41 31 62 19 39 58 92 131 20 89 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.18 10 -0.14 11 0.18 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 0.2 18 0.66 2 -0.65 3 -0.57 30 0.15 31 0.15 32 0.15 37 0.5 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 18 anion 5 4 5 6 7 8 rings 6 10 11 12 13 14 15 rings 18 1 0 1 0 0 0 0 1 1