15051746 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 8 8 8 8 8 8 8 7 7 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 2 3 4 4 5 6 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 15 15 16 17 17 18 19 20 20 21 22 22 22 23 24 25 25 25 9 12 12 19 14 18 24 19 23 24 10 11 28 13 15 11 12 26 13 27 14 29 30 16 16 17 18 20 31 21 22 21 23 32 33 34 35 36 25 37 38 39 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 10 8 11 12 26 3 1 11 8 10 13 27 3 1 12 1 2 10 14 3 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 1.8346 3.2159 1.0011 -1.6165 2.6041 -5.3213 -0.9002 2.8153 0.6341 1.981 1.3705 1.9812 0.8152 0.8352 -0.5599 -0.496 -1.8111 -1.6467 3.3986 -2.9671 -2.8841 4.7355 -4.263 -1.7293 -3.0272 1.9096 0.8655 3.1041 1.5101 -0.123 -1.8788 -3.7828 5.5283 4.7822 4.8736 -4.2678 -3.861 -3.2218 -2.9777 1.3772 -0.4011 -1.9383 -2.2601 -0.7815 1.1237 -3.4542 1.8526 2.0265 0.7224 2.0686 0.2602 2.8864 -0.7239 1.2838 -0.1168 1.8923 -0.9017 -0.8764 1.1125 -0.2793 -1.5456 1.7538 -2.7609 -2.3201 -0.0798 2.2157 1.7508 3.6961 3.3656 2.9762 -0.8822 -0.8256 -2.391 -1.9197 2.856 -2.4869 -2.9576 -1.2904 0.6824 0.0345 0.0603 0.3143 2.2294 0.8536 -1.5674 -2.0408 0.3345 -1.6477 -1.9715 -0.2072 -0.8381 0.0637 0.3943 0.3111 0.5366 0.3939 1.3038 0.6174 0.5511 1.4105 0.7765 -0.9931 -1.6019 -2.3702 -2.9154 -3.0132 -0.5843 -1.1409 0.6018 0.6521 1.1933 0.7195 2.429 0.8259 -0.9159 -2.4721 -1.961 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00E5ABE200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.8156 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 46.283 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18409165528194790707 10756046 70 18260833691324665684 10863032 1 17314534671152387793 11578080 2 17973409304758031844 12160290 23 17773329022410432707 12403259 327 17560504119810886162 12422481 6 17543909010097046209 12633257 1 17986650633244088450 12788726 201 18056485191006840375 13140716 1 18410572915836567729 133893 2 17314778805910046264 13583140 156 17241064175014204745 13836976 161 18339645538939041693 14863182 85 18127422163330725703 14955137 171 18261965041708602498 15849732 13 18334854961584847713 16752209 62 18129386050302166399 16945 1 18270954644492971808 17349148 13 18411695461859346017 17980427 23 18270386291676452940 1813 80 17605279480526674306 20600515 1 17917991655027471296 20645476 183 17970369172328518457 20905425 154 17554603281016592145 21033648 29 17984681351651935952 22112679 90 18408039624140543716 22149856 69 17913232875526921377 22182313 1 17832140524388600151 23184049 29 18127119994948407851 23419403 2 17043944911085739808 23557571 272 17417254367244026169 23558518 356 17685793705634384572 23559900 14 18060151929426389044 23598288 3 18266753552529574239 23598291 2 18260267485764973855 25147074 1 18335984275969584980 266924 78 17096088116145878070 2748010 2 17616255775693065437 312423 11 18188773975921358363 34934 24 18262248801866675892 352729 6 18341626914536698603 465052 167 17968676938382380473 6992083 37 18337101289678925418 7471813 234 17982146096876321774 7615 1 18263922301160084223 90525 40 18267885993697482351 9981440 41 17467637439131022808 9999458 23 16732997396638889553 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 463.44 6.95 3.41 1.74 1.74 1.12 -0.52 0.21 2.93 1.09 -1.63 -1.09 0.1 -2.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1024.63 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 243.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 32 23 31 13 3 5 16 28 7 9 17 4 26 25 22 6 19 10 8 15 24 27 2 14 12 29 21 11 30 20 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.26 10 -0.04 11 -0.04 12 0.72 13 0.46 14 0.42 15 0.1 16 0.09 17 -0.15 18 0.08 19 0.66 2 -0.43 20 0.09 21 -0.15 22 0.06 23 0.42 24 0.66 25 0.06 26 0.1 27 0.1 28 0.36 3 -0.57 31 0.15 32 0.15 36 0.06 4 -0.23 5 -0.57 6 -0.57 7 -0.57 8 -0.68 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 6 1 9 12 14 15 16 rings 6 15 16 17 18 20 21 rings 7 1 8 9 10 11 12 13 rings 25 3 0 3 0 0 0 0 1 1