60159493 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 16 8 7 7 7 7 7 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 2 3 3 4 4 4 5 5 6 7 7 8 8 8 9 10 10 10 11 12 12 13 14 14 16 16 17 18 18 18 21 21 22 23 23 24 19 20 15 9 13 15 19 31 6 19 20 22 24 9 11 12 14 11 13 15 25 16 26 27 17 28 17 29 30 20 21 22 23 32 33 24 34 35 1 1 2 1 2 1 1 1 1 2 2 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 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 35 2.4404 -1.0768 -3.8041 -0.0407 1.8947 3.2752 7.3711 -4.8219 -4.8927 -2.45 -3.5735 -5.9786 -2.618 -6.1332 -1.1449 -7.2062 -7.2832 5.0656 1.3364 3.6906 5.4313 6.0643 6.7658 7.6885 -3.4895 -5.9295 -1.8087 -6.2202 -8.0977 -8.237 -0.1955 4.7263 5.8508 7.0755 8.7421 0.8753 -2.1459 1.6931 -0.0789 -1.5888 -1.5168 -0.4666 -0.3791 0.9929 -0.292 -1.0109 -1.0791 1.0459 1.6201 -0.923 -0.4268 0.9246 0.126 -0.4114 -0.2887 1.4565 -0.7885 1.8264 0.8359 -2.0679 -2.1372 1.6832 2.6782 -0.9708 1.4416 0.904 2.2423 -1.843 2.8565 1.0724 0.1091 -0.5472 -0.4804 -0.1469 -0.3351 -0.2736 0.4972 0.2102 -0.1093 -0.249 0.133 0.5937 -0.5428 -0.0321 -0.3368 0.6623 0.3492 0.075 -0.1516 -0.0475 -0.0968 0.3681 0.028 0.3233 0.3789 0.8411 -0.8832 -0.2725 0.9589 0.4002 0.0574 -0.3501 0.5177 -0.1066 0.4298 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395F60500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.9277 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.705 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18334296478402760418 10299344 5 18040154020113205728 10411042 1 17836085577623794614 106641 1 17894352206590454033 10835480 77 18337105649783231957 11315181 36 18343302562147737393 11719270 70 18201435853433222430 11724838 91 18334294296617506943 12091667 2 18343581854864297671 12236239 1 18259703402003379370 125118 31 18408325471331249476 12596602 18 18040713641013454945 13073987 5 18188207598214516363 13167372 99 18410855443681833992 13288520 33 9007054665664023731 13533116 47 15769501924392808998 13668630 136 7853580119213700864 14251732 16 18334858337439730803 14251764 18 18334575758645862580 14251764 46 18411136935110153722 14849402 71 18188496907602783956 14933364 13 18409730664439526832 15183329 4 11024114239217221428 15419008 145 18188479174273382944 15461852 350 17988636420506504469 15690457 1 12612755735017848209 15716309 27 18334011700701746051 1577012 14 18272364309179643542 16989713 51 17202193222195267775 17093844 174 17676206863001016417 18335252 98 18341618131366001555 18608769 82 18411981399227981875 19611394 137 18042699471320535379 20157964 124 18343585123503390382 20281389 69 18335419071654497748 21033648 29 18129085888249441584 21130935 74 18334295340252946794 21150785 3 13110962028843323538 21315763 28 18408602565461825994 22224240 67 16370724846346586722 23035841 295 9655578508766903253 3383291 50 17095817611180456251 34797466 226 17917437536138343740 3545911 37 18342457040966852958 3663271 9 18113334180715020691 4073 2 18041002890382547002 4340502 62 17458061560900275930 465052 167 11314306140645930784 5104073 3 18189342269172610675 5758199 1 17821447967477847274 59682541 35 18334018332727253123 59755656 520 17676483977573611555 636775 72 18340770318166265289 6438161 24 11311783839460423460 6669772 16 17561090167988175887 9953998 17 18187088347982639001 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 466.98 24.2 1.75 0.71 9.83 0.08 0.02 6.89 4.85 -0.05 -0.16 -0.2 -0.02 0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1029.014 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 253.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 7 13 10 6 14 9 5 8 11 4 12 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.08 10 0.09 11 -0.15 12 -0.15 13 0.16 14 -0.15 15 0.54 16 -0.15 17 -0.15 18 0.05 19 0.44 2 -0.57 20 0.33 21 -0.15 22 0.16 23 -0.15 24 0.16 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.49 5 -0.34 6 -0.34 7 -0.62 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 5 1 5 6 19 20 rings 6 3 8 9 10 11 13 rings 6 7 18 21 22 23 24 rings 6 8 9 12 14 16 17 rings 24 0 0 0 0 0 0 0 1 3