11222 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 8 8 8 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 23 23 23 24 24 26 26 13 51 17 53 22 25 26 56 7 11 12 17 8 14 27 9 16 28 10 13 29 18 20 21 13 30 31 15 22 32 33 15 34 35 36 37 19 38 39 40 41 19 24 42 43 23 44 45 46 47 48 26 25 49 50 25 52 54 55 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 6 7 12 11 17 2 1 7 6 14 8 27 2 1 8 7 9 16 28 1 1 9 8 10 13 29 1 1 10 9 20 18 21 2 1 12 6 22 15 32 2 1 13 1 11 9 33 2 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 0.0109 -3.208 -5.1472 6.4132 -6.0651 -1.9291 -0.9496 0.4185 1.0663 2.5342 -1.3139 -3.1594 0.105 -1.7754 -3.1834 1.3261 -2.2741 3.3562 2.7221 3.1672 2.5868 -4.4476 4.6798 4.5907 5.3062 -4.8304 -0.7593 0.2893 1.1782 -1.2447 -1.9531 -3.0055 0.5113 -1.3905 -1.7923 -3.9335 -3.4096 0.8923 1.3958 -2.7644 -1.4381 2.6708 3.3337 2.9264 2.7371 3.6082 1.9667 2.2803 5.057 4.9892 0.1692 5.1364 -2.7146 -4.073 -4.9178 -6.7496 1.9179 1.1104 -0.3698 0.3435 1.761 -0.1212 -1.2791 -1.0931 0.223 0.457 1.1631 -0.6484 1.4491 -2.5217 -2.1609 -2.297 0.0611 -0.8234 -2.1075 1.6276 0.8003 0.0297 1.7081 -0.8511 0.3983 1.2231 -1.316 -1.0276 0.0555 1.0652 2.031 -0.5369 2.2794 -3.413 -2.733 -2.4567 -2.7195 -3.2083 -2.4589 -0.8295 0.2452 -2.0968 -2.9776 1.51 2.5877 0.7121 0.1306 1.8313 2.4919 1.9505 1.1838 -1.7789 1.9474 2.0026 0.9189 1.0911 -1.2614 -1.5663 -0.4727 1.2437 0.8823 0.032 0.3082 -0.3616 0.1814 -0.3645 0.6163 0.8083 0.0767 -0.0086 0.5005 -0.0662 -1.469 -0.164 -0.6402 0.4429 -1.8705 0.4569 0.3123 0.3654 0.712 1.3061 1.3947 -1.4472 1.2662 1.7079 0.4264 1.8905 0.664 0.4973 -1.0833 -0.2402 1.4166 -0.4943 1.0176 -1.8751 -2.1378 -1.7358 -0.3714 1.5089 0.1331 -2.262 -2.4742 -2.0709 0.9785 -0.7092 -1.8719 0.5007 -1.591 1.2135 2.3529 1.051 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002BD600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.0342 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.008 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17404029123796180719 10675989 125 16384481635023216524 10906281 52 18189070801337583346 11089746 13 17560795537230776265 11112241 14 17416667232519867328 11132069 177 18334581273394673399 12035758 1 18114475487402822417 12236239 1 17489867120286208191 12403259 415 18260547775515366436 12403814 3 17821729464029491119 12422481 6 18259703389181969420 12616971 3 17458065997115708412 12633257 1 17749392606395592915 12788726 201 17059785411782333600 13140716 1 18265335182302578232 13224815 77 18412546535140382710 13583140 156 16702300204280344491 13675066 3 18113901593297815034 14178342 30 18338521957444224259 14790565 3 18341618130595835977 15142383 8 16515678914481366325 15196674 1 18411703222359035930 15238133 3 18339935852188483068 15375358 24 18201445799854332143 15788980 27 17167577215332386952 15840311 113 17985562052825486745 1601671 61 18411142449980277488 16945 1 18342464724795370326 17349148 13 18408877443305440524 17980427 23 18189333631871935764 1813 80 17095245821756648774 18222031 100 7997970146124881660 19141452 34 18408324414763617027 200 152 17917705816284339759 20511986 3 18131057213201924427 20715895 44 18339081480330228609 21033648 29 18262215786194868368 21150785 3 16773787096597617981 21304253 335 18339371785733183149 21421861 104 18041552534616936794 21452121 103 18343304738889138802 21859007 373 17678447563854643293 22182313 1 18042122055468900429 23402539 116 18338227267153778622 23557571 272 17894625937815197684 23559900 14 18343310279797610982 26918003 58 18411134766457650592 296302 2 16702024183727028790 335352 9 18411986827750217470 34797466 226 15841555231457055152 34934 24 18342457036651176483 350125 39 18410014343214618668 3545911 37 18410575093770192558 3633792 109 18270114605420878601 3680242 22 18335701594529395786 4340502 62 18340497690177540779 5104073 3 18335138747575873610 59755656 215 18341620283197247686 7064713 232 18412545452840116714 7226269 152 18202002114299929801 9709674 26 18342461400480445654 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 505.72 11.82 2.34 1.22 0.7 0.81 0.4 -3.81 -4.01 -0.38 -0.05 -0.13 -0.39 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1086.166 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 274 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.68 10 0.14 12 0.06 13 0.28 17 0.28 18 -0.28 19 0.14 2 -0.68 22 0.45 23 0.06 24 -0.14 25 0.49 26 0.34 3 -0.57 4 -0.57 5 -0.68 51 0.4 52 0.15 53 0.4 56 0.4 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 5 6 7 12 14 15 rings 6 10 18 20 23 24 25 rings 6 6 7 8 9 11 13 rings 6 8 9 10 16 18 19 rings 26 7 7 0 0 0 0 0 1 20