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1.3012 -2.4103 -1.7003 -2.2808 -2.9254 -2.7269 1.4711 2.2938 2.5678 -1.3431 -0.6396 2.1748 0.6401 2.0696 0.0442 -0.5608 0.9536 3.0284 2.1243 2.9978 1.5036 -1.8796 -2.3327 -1.4054 1.6948 -3.0174 -1.5661 -2.7891 -3.7297 -3.371 1.0574 2.6433 3.1435 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E90AC00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 113.132 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.98 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17988925557383429386 10305334 12 17553475182683483424 11115154 58 16050076620144995335 11297750 10 17620484506304698127 11578080 2 17554347825136461528 12058002 1 18122659134709626779 12160290 23 17540766735009728216 12293681 160 15961170315400325031 12422481 6 18338231566099375275 133893 2 17102247687658621096 14028597 1 17042039637681239210 140371 6 18337966575903511137 14400156 260 17337600398686647479 14400156 266 18055623169168345062 14840074 17 18411694409265245842 14856354 85 17531814520622831714 14955137 171 18337117868431984006 15219462 58 17342101394782432776 15324884 4 18122910828636404895 15420108 30 18125723628092771761 15463212 79 17253442708711212949 15775530 1 17692533308280599575 17980427 23 18335139757025445881 1813 80 18113903732054359121 18365409 1 17702648012836103951 19319366 153 17466243228237373949 1979834 28 18272384040085464619 20600515 1 17605273969756495517 20642791 13 18194116318569489785 20739085 24 18341897368232403447 23419403 2 16299490850895230766 238 59 16537026792229432220 25019877 29 17632568379532919894 255183 313 18058991965580371642 3187 122 18116144481112578232 3380486 145 17902191767784273660 394222 165 17973469842136945665 469060 322 18045466890348196418 474144 1 18192159410888178529 5171179 24 17553767261791652119 7399639 24 18127402363326172218 81228 2 17829063013213112201 9925002 15 18053649545907106830 9981440 41 17335573620228529866 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 662.17 8.03 5.93 3 4.36 1.46 0.65 -2.94 -9.41 -1.43 5.57 -2.01 -0.07 -1.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1478.801 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 348.2 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 34 36 26 32 43 27 41 10 31 23 8 16 35 20 28 39 30 17 33 4 40 15 29 42 22 44 19 12 6 21 25 37 14 11 38 5 3 13 9 24 7 2 18 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 -0.57 10 -0.14 11 0.57 12 0.12 17 0.63 18 0.18 19 -0.15 2 -0.57 20 0.53 21 0.31 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 0.05 27 -0.15 28 -0.15 29 -0.15 3 -0.28 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.01 36 0.37 4 -0.48 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.63 7 -0.62 8 0.5 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 4 9 13 14 15 hydrophobe 5 3 26 32 33 34 rings 6 12 18 22 24 27 29 rings 6 16 21 23 28 30 31 rings 6 4 6 12 17 18 20 rings 6 7 10 16 19 21 25 rings 34 1 0 1 0 0 0 0 1 2