158403 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 16 8 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 2 3 3 3 3 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 12 13 13 14 15 15 16 16 17 17 18 5 12 11 4 8 9 19 5 7 6 11 13 14 20 21 22 23 24 25 26 11 12 15 16 14 27 28 17 29 18 30 18 31 32 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 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 0.0315 1.5305 -2.9898 -2.3048 -0.9075 -0.346 -3.1291 -3.7689 -3.9153 2.0929 1.1158 1.7087 -1.1829 -2.5672 3.4554 2.6999 4.4273 4.0494 -2.2968 -4.2101 -4.6076 -4.18 -3.1143 -3.366 -4.3285 -4.7604 -0.774 -3.2031 3.7836 2.4333 5.4764 4.8015 1.5507 -2.6051 1.5229 0.1893 0.0566 -1.2222 -0.9303 1.811 1.6671 -0.3425 -1.4545 1.0003 -2.3468 -2.1996 -0.6738 1.9944 0.3233 1.659 2.3605 -0.8429 1.1218 2.8266 1.7315 1.4845 2.6808 0.9713 -3.3537 -3.0755 -1.7099 3.0494 0.0556 2.4405 -0.2232 -0.2099 -0.0241 0.0124 -0.0622 -0.0242 0.1248 1.2696 -1.243 -0.0302 -0.098 -0.0688 0.0871 0.1619 0.0759 -0.0001 0.1449 0.1071 -0.1113 0.1841 1.4131 1.2514 2.1447 -2.1734 -1.2928 -1.2092 0.1216 0.2492 0.1107 -0.0308 0.2281 0.1594 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00026AC300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 59.3397 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.399 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18410564102701092338 10411042 1 17329711436547140206 10493431 412 18340778057026692177 10608611 8 18410854395134553956 10616163 171 18338519749994466886 10646746 165 18411984697704712828 10967382 1 18266458706949886340 1100329 8 17115229161992072104 11132069 177 18335696144078694448 11370993 70 18410284809372413789 11471102 20 18339073788038396748 11543360 7 15984812774783333516 11680986 33 18338806597811942422 11725454 13 16952231146342053389 12173636 292 18268425909488126822 12382932 28 18410293596817316752 12390115 104 18197796572824019368 12403259 226 18053661661709084059 12403260 363 18267575982794578622 12500047 106 18409722967515409981 12633257 1 18337103450237301600 13140716 1 18410011039878067360 13380535 76 18411696560759043950 13583140 156 16950277386745877481 13897977 150 18410854322125456189 15042514 8 17905611356015228634 15196674 1 18410292536514295432 15442244 35 18409727357446564818 15475509 8 16765663684872713134 15536298 74 18342741823374362686 16945 1 18338519608059878190 1741750 31 18343023285096880507 18186145 218 18341337699380359748 18219364 16 18262240998053406817 200 152 18130217276818676047 20510252 161 18198346353895391385 20645477 56 18334016064699742269 21267235 1 18337400447336920882 21279426 13 18340495487281382798 21501502 16 18410008853412932130 21524375 3 18410853265563631239 22182313 1 18338249188751383599 22182937 141 18341059566236150929 2334 1 18266459991335070396 23402539 116 18196926884447690791 23463225 33 18335137652485663414 23558518 356 18188214311433347699 23559900 14 18343866589884657806 238 59 17540775479573439653 25 1 18339923723116105224 2748010 2 18411144657561806278 335352 9 18338516310005140606 350125 39 18265902543140089073 4214541 1 18410011069805960888 474 4 18197498429110543753 5104073 3 18409445916956239368 58807428 26 18334292033243712194 633830 44 18202570557569120660 69090 78 18409726253481720605 7097593 13 17897142655828765610 7364860 26 18269557131060279342 7832392 63 18411419505620003472 9709674 26 18413112783454899998 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 368.41 7.76 2.81 0.8 2.3 0.85 -0.01 -3.7 -0.35 -1.01 -0.01 -0.67 -0.32 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 796.637 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 203.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.2 10 0.09 11 0.4 12 0.1 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.57 20 0.15 27 0.15 28 0.15 29 0.15 3 0.14 30 0.15 31 0.15 32 0.15 4 -0.14 5 0.1 6 0.09 7 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 3 3 8 9 hydrophobe 6 1 5 6 10 11 12 rings 6 10 12 15 16 17 18 rings 6 4 5 6 7 13 14 rings 18 0 0 0 0 0 0 0 1 1