22238091 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 8 8 7 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 2 2 3 3 3 4 4 4 5 5 5 7 7 7 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 14 10 15 11 27 28 6 7 9 6 8 12 11 16 17 10 13 10 18 19 20 21 22 23 24 25 26 29 30 31 32 33 34 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -1.6003 2.5847 -4.1735 -0.8124 0.7513 -0.5611 -2.2104 1.8125 0.2486 1.5611 -2.8176 1.0136 3.2221 -2.0288 3.0102 -2.8521 -2.2137 0.0598 -2.8381 -2.2009 1.3236 0.1348 1.7907 3.4522 3.9527 3.3897 -4.7673 -4.5659 -3.0442 -2.036 -1.3752 3.8611 2.2052 3.3273 -1.7974 1.7009 1.9314 0.3749 -1.367 -0.9367 0.8554 -0.4855 1.2563 0.8262 1.4426 -2.774 -0.9394 -2.5662 2.4784 0.0559 1.6202 2.2806 0.6841 2.2722 -3.3813 -3.2462 -2.8158 -0.9749 -0.2804 -1.9291 1.1628 2.2596 -2.9211 -1.9769 -3.4344 3.0897 3.1426 1.8351 -0.252 0.5713 -0.4918 0.3515 -0.2469 -0.0511 0.5632 -0.04 0.5585 0.3627 -0.718 -0.6813 -0.2495 0.8692 -0.5458 0.9495 1.3523 0.8708 -1.5092 -1.0823 0.1751 -1.1321 -1.4518 -1.3193 0.2304 0.1886 -0.1829 -1.3732 0.6729 1.792 0.9959 -0.2331 -0.876 -1.3725 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0153538B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 57.1085 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 10608611 8 18410292536060829217 10967382 1 18196374719267535930 11206711 2 18054787557321206261 11680986 33 18342738490595987034 12138202 97 18261399897100979259 12730499 353 17827919526017092485 13140716 1 18413674621190685250 13380535 21 18339937011729211888 13380535 76 18340478993641595147 13380536 305 18266176119808826033 14614273 12 18266745860063272881 14648413 74 18410577271065358730 14911166 2 18269278958854948950 15279308 100 18409169883270653260 15490181 8 18199478679115617121 16945 1 18269285560119494930 17134986 127 18409171038749069204 17844478 74 18048043161618076370 18186145 218 18268705018191422053 193761 8 18412547643073263370 20511035 2 18271514369110524514 20588541 1 18267590100315287302 20645477 70 17910380703218607925 21501502 16 18411416258303097786 22182313 1 18270972352906636950 2334 1 18269558406575421210 23402539 116 17695339283672133206 23558518 356 18187646971854427931 23559900 14 18200888284205717678 241688 4 17261883143843696762 25 1 18267297634554118093 2748010 2 18342462590191219410 3060560 45 18121770635030577533 3250762 1 18409740559828347227 350125 39 18339091500388378418 53812653 8 17977950408123518528 559249 180 18336828706382049172 81228 2 18116149068496138819 90316 7 16396577937965516841 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 291.97 5.15 3.18 0.84 1.77 0.93 0.01 -3.27 -0.79 0.03 -0.31 0.16 0.01 0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 594.909 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 172.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 13 6 7 14 8 3 9 16 10 12 11 15 4 2 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.36 10 0.08 11 0.27 12 0.14 13 0.14 14 0.28 15 0.28 18 0.15 2 -0.36 27 0.36 28 0.36 3 -0.99 4 -0.14 5 -0.14 6 0.08 7 0.14 8 -0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 6 4 5 6 8 9 10 rings 15 0 0 0 0 0 0 0 1 1