8400 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 8 8 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 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 3 25 5 4 5 17 7 8 6 9 10 11 18 12 19 14 20 15 21 13 22 13 23 24 16 26 16 27 28 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 3 1 4 5 17 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 -0.1938 0.0088 -0.4853 -1.9416 0.4798 1.9196 -2.5649 -2.6231 2.4793 2.7412 -3.9087 -3.9668 -4.6095 3.8605 4.1224 4.6821 -0.3251 -2.0364 -2.1308 1.8732 2.3236 -4.4086 -4.5123 -5.6554 0.6279 4.2971 4.7621 5.7576 -1.3631 1.5288 -0.7742 -0.3703 0.4056 0.2168 0.0363 -0.4155 -1.0192 1.2722 0.4088 -0.0428 0.3694 -1.2 1.0915 -0.1445 -1.5368 0.0883 -0.7325 -1.8572 2.2415 0.7329 -0.0727 0.6605 -1.8742 -2.161 1.9129 -0.285 1.2995 -0.484 0.0356 -0.0055 -0.213 -0.1364 1.1623 -1.2103 -0.4595 0.26 1.1242 -1.2484 -0.0811 -0.3863 0.333 0.0099 -0.7355 2.1095 -2.1251 -0.7892 0.5202 2.0324 -2.187 -0.1109 1.2162 -0.6417 0.6424 0.066 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000020D000000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 44.234 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 11401426 45 18411976966304598677 11471102 20 18412544314884766804 11543360 7 17274819194249135747 12107183 9 16983517654567270938 12236239 1 17989205937095603535 12670546 56 17561079189871807568 13167823 11 17561362885209531815 13675066 3 18113622304311699921 13760787 19 16917350333223735134 14004511 7 18202288000065082377 14251717 144 18202281394759088638 14943859 89 18040714779295890843 15375358 24 18259983799296687666 15653759 3 16443065023552620333 15848702 151 18131074779317653807 17834072 33 17704067430015981524 18186145 218 18333449845917518914 19026448 5 17489870435858366910 19489759 90 15769776836036647667 200 152 17775281668565255396 20279233 1 18040154023981086922 20645477 70 18412261701525984326 23175994 123 17967819344787262413 23402539 116 16630522908777727353 23402655 69 18131634469528047124 23559900 14 14979690848981917180 265663 24 17489587861406971351 26918003 58 18334295370591244624 296302 2 18060701714534550684 300161 21 17561076999385660880 474 4 18198898309065448408 5104073 3 18201435913035030138 542803 24 17489591164194649833 573450 72 16988560173953539399 633830 44 18334295348952871135 69090 78 18343299279621780166 9971528 1 18202565069096554188 9981440 41 17193172961338285433 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 317.53 9.75 1.25 1.08 0.61 0.07 0.14 0.62 -0.47 0.89 -0.03 -1 -0.08 -0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 684.049 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 173.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 1 15 17 11 9 14 6 8 10 13 4 2 18 7 12 5 16 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 27 1 -0.68 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.4 26 0.15 27 0.15 28 0.15 3 0.48 4 -0.14 5 0.42 6 0.09 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 1 acceptor 1 1 donor 1 2 acceptor 6 4 7 8 11 12 13 rings 6 6 9 10 14 15 16 rings 16 1 0 1 0 0 0 0 1 2