66900544 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 8 8 8 8 8 8 7 7 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 4 -1 7 1 1 1 2 2 3 4 5 6 7 8 8 8 9 9 9 10 11 11 11 12 12 13 14 14 15 16 16 18 18 19 19 20 20 21 22 23 24 24 24 25 25 26 26 13 16 17 24 17 7 7 23 10 18 23 36 10 11 12 14 17 27 28 13 29 15 15 30 31 19 20 21 22 21 32 22 33 34 35 25 37 38 39 26 40 41 42 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 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 33 34 35 36 37 38 39 40 41 42 -0.0142 3.3208 1.8001 5.7085 4.7297 -4.6139 4.7042 -4.7847 2.5501 3.4945 2.7711 1.3711 1.1364 3.26 2.0808 -1.2 2.5506 -3.5896 -1.4587 -2.1361 -2.6534 -3.3311 -5.2148 3.2162 -6.5584 -7.1394 3.7869 2.0947 0.6517 3.9868 1.9032 -0.7557 -1.9394 -2.7831 -4.0513 -5.409 3.8758 3.5377 2.1894 -7.0615 -8.117 -6.673 -2.8801 3.2167 2.3313 -0.3074 0.8812 1.5052 -0.0188 -0.0179 -0.2949 -0.7367 0.9459 -1.0152 -2.1774 -1.899 -2.6192 -2.1679 2.2204 -0.7348 -1.1546 -2.4646 -0.438 -1.7481 1.0246 4.4885 1.532 2.5288 0.9374 0.9804 -0.673 -2.2558 -3.5235 -0.9184 -3.2527 0.3275 -1.9901 -0.3 5.1894 4.4093 4.8614 1.0827 2.89 3.0066 -0.1804 -1.0838 0.4075 -0.0916 1.4732 1.3362 0.6009 -0.45 -0.537 0.3896 -1.341 -0.7286 0.0063 1.1244 0.933 -0.247 -0.5524 -0.382 0.6761 -1.2376 0.6086 -1.305 0.3824 -0.436 -0.0205 0.6547 -1.7546 -2.2039 -1.4689 1.8502 1.5086 1.4707 -1.9592 1.3607 -2.0824 -1.2031 -0.9543 0.6069 -0.4973 -0.8697 0.3529 1.509 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FCD24000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.5154 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.829 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10937287 8 18265902534613100869 12403259 118 18409164446100805315 12633257 1 18335414686144456436 12978246 48 18339362959792128713 13140716 1 17898001576452745474 13878862 14 18114726158826808749 13944108 23 18263656064670000156 14117953 113 18341335483235595565 14251764 38 18195525019996290600 14251764 75 18264501756958368781 15081414 286 18336824187343081606 15142526 21 18187650232409865075 15238133 3 18334582343258125414 15475509 8 18339935844495172398 16760501 71 18408609145842236569 17810953 82 18410857637877261809 17980427 23 18199444658943883686 18335252 114 18266454313778637263 19301679 30 17396692095589167970 20511986 3 18272639169294872865 20715895 44 18341894052654307169 21033648 29 17916848219375528274 21298829 104 18412822486478226256 21304253 335 18342450465588246162 21315763 76 18341328908199600169 21864079 5 18267030624832127095 22122407 14 18263659398350332489 23559900 14 17703517614136381502 245318 6 18261972824690931621 25223398 141 16629947945431755511 2838139 119 18335135363832941797 3472631 163 18059851753697724215 3680242 22 18336827494124696435 397830 11 18042141912052379827 465052 167 11098440104885781635 474 4 18335136509687337331 5104073 3 17895754126791695275 513532 50 17988651735642762694 57724786 102 17822859796079118860 5895379 119 17988938785661011680 6328613 192 18191307277172661164 6371009 1 18270112414871896545 653340 110 18126000464468379977 9981440 41 17542496589223168282 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 489.89 14.04 4.28 1.2 18.94 3.72 0.02 11.09 -2.8 -2.47 0.58 -0.2 -0.1 -2.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1041.915 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 271 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 12 19 56 38 53 31 45 43 5 2 50 37 33 16 34 54 46 10 23 32 21 51 22 42 28 14 8 52 39 29 27 13 4 44 6 3 30 7 35 18 55 40 49 9 24 17 11 36 47 48 26 20 25 15 41 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.17 10 0.13 11 0.2 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 0.08 17 0.66 18 0.12 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 0.62 24 0.28 25 -0.14 26 -0.3 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 4 -0.52 40 0.15 41 0.15 42 0.15 5 -0.52 6 -0.57 7 0.91 8 -0.55 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 acceptor 1 8 donor 6 16 18 19 20 21 22 rings 6 9 10 12 13 14 15 rings 26 0 0 0 0 0 0 0 1 2