71129 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 8 7 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 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 3 8 4 10 27 4 5 17 7 18 6 19 20 8 21 22 9 23 24 25 26 11 12 13 28 29 14 30 15 31 32 33 34 16 35 16 36 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 3 1 4 5 17 1 1 4 2 3 7 18 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 2.2262 0.6241 2.137 0.6855 2.8124 3.9001 -0.1789 3.2031 -1.6607 1.3669 -2.3911 -2.2634 1.3119 -3.7602 -3.6323 -4.3807 2.7321 0.2694 2.1609 3.2043 4.735 4.2915 0.0081 0.0944 3.8938 2.6714 -0.3449 2.4335 0.973 -1.9218 -1.6885 0.281 1.7373 1.8819 -4.3432 -4.1155 -5.4467 1.5259 -1.6397 0.1846 -0.2513 0.2027 1.2243 0.6357 2.2404 0.508 -2.5162 -0.448 1.3494 -3.9559 -0.5657 1.2317 0.2741 -0.3916 -0.1871 0.5618 -0.7748 0.7677 1.657 0.4128 1.6923 2.76 2.9858 -1.9509 -2.2832 -2.4601 -1.1025 2.0964 -4.3251 -4.0635 -4.5995 -1.31 1.8851 0.1826 0.9102 -0.1285 0.4009 0.3501 -0.9595 -0.7412 -0.5724 0.1385 -0.3123 0.7593 -1 0.6093 0.2913 -0.7599 0.8495 0.1648 1.115 1.3652 -1.7614 -1.2551 -0.1966 -1.6656 -1.6314 -0.453 0.8083 -0.4623 -0.1695 0.7908 1.7809 -1.7287 1.1491 0.2665 -0.7124 0.9694 -1.2943 1.57 0.3516 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000115D900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 32.1943 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 10130415 120 11312063161898759188 107287 299 18113342989640229226 12346645 44 18413671326771550573 12532896 13 18267019643006939430 12553582 1 17761770663599456615 12644460 14 18268161863657489059 12788726 201 17324921946884867082 13533116 47 18339359653109980835 14787075 74 17766832102474290023 15279307 12 18342735217556763375 15309172 13 18260828249611806908 15375358 24 16950275205287138781 15502722 9 18335140838961390162 15669948 3 17703779324242651879 15775835 57 18343024397404077013 15842332 3 18058439929407419743 1813 80 17695351378205541558 18186145 218 18412543236526638092 19422 9 18060422408532265853 201361 129 18341336595563111265 204376 136 18188212120983962052 20510252 161 18052259797332089499 20559304 39 18270111293183208274 20645477 70 18116420471758995343 20671657 1 18340765949070824738 21499 59 18334293214264538756 21501502 16 18269834212364093131 21524375 3 18341891930876964508 22445834 79 18341610352931866859 2255824 54 18409731716685597254 22854114 111 18411418388617536576 23402539 116 18272085037373735364 23419403 2 12913180683137881046 23557571 272 17691976281635608428 23558518 356 17694767919635029772 23559900 14 18195513797658216019 23566358 27 18338805507090845839 23598291 2 18129098922821076207 25 1 18342745134831220668 3060560 45 18334012813446396748 458136 41 18335150777563055994 474 4 18335988665548072045 4990 188 17846227669438470140 6333272 397 18337110197362190392 633830 44 18271811254118878196 6442390 28 18265626557057840306 7097593 13 17981322292374042275 7364860 26 18338515214561951206 74978 22 10231742414500966501 7615 1 17986655005604989573 81228 2 17540530653573763914 81539 233 18187080654752063510 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 318.42 7.45 2.99 1 4.13 3.87 -0.06 -3.58 -0.52 -3.1 0.74 0.09 -0.07 -0.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 652.072 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 185.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 9 15 14 8 7 10 4 5 3 13 12 6 2 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.56 10 0.27 11 -0.15 12 -0.15 14 -0.15 15 -0.15 16 -0.15 2 -0.9 27 0.36 3 0.28 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 4 0.27 7 0.14 8 0.28 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 cation 1 2 donor 5 1 3 5 6 8 rings 6 9 11 12 14 15 16 rings 16 2 2 0 0 0 0 0 1 1