PC-Compounds ::= { { id { id cid 70536322 }, atoms { aid { 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 }, element { o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 21, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 9, 21, 10, 22, 15, 25, 16, 26, 21, 22, 9, 11, 13, 10, 12, 14, 27, 28, 29, 30, 17, 31, 18, 32, 19, 33, 20, 34, 17, 19, 18, 20, 35, 36, 37, 38, 23, 24, 24, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 23, ltop 21, lbottom 39, right 24, rtop 22, rbottom 40, parity same, type planar } }, coords { { type { threed, computed, units-angstroms }, aid { 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 }, conformers { { x { { -30421, 10, -4 }, { -8266, 10, -4 }, { 17607, 10, -4 }, { 53425, 10, -4 }, { -52521, 10, -4 }, { -26591, 10, -4 }, { -18672, 10, -4 }, { 14399, 10, -4 }, { -31784, 10, -4 }, { 29, 10, -3 }, { -10646, 10, -4 }, { 23611, 10, -4 }, { -14507, 10, -4 }, { 18303, 10, -4 }, { 5709, 10, -4 }, { 40631, 10, -4 }, { 1545, 10, -4 }, { 36727, 10, -4 }, { -2318, 10, -4 }, { 31419, 10, -4 }, { -41625, 10, -4 }, { -21444, 10, -4 }, { -38299, 10, -4 }, { -28617, 10, -4 }, { 25311, 10, -4 }, { 56734, 10, -4 }, { -39539, 10, -4 }, { -34851, 10, -4 }, { -2876, 10, -4 }, { -46, 10, -3 }, { -1376, 10, -3 }, { 20703, 10, -4 }, { -20677, 10, -4 }, { 11186, 10, -4 }, { 7289, 10, -4 }, { 43857, 10, -4 }, { 878, 10, -4 }, { 33769, 10, -4 }, { -44165, 10, -4 }, { -25691, 10, -4 }, { 28423, 10, -4 }, { 20072, 10, -4 }, { 34437, 10, -4 }, { 55732, 10, -4 }, { 50999, 10, -4 }, { 67289, 10, -4 } }, y { { -841, 10, -4 }, { 22181, 10, -4 }, { -40775, 10, -4 }, { 14604, 10, -4 }, { 42, 10, -2 }, { 21915, 10, -4 }, { -20651, 10, -4 }, { 17492, 10, -4 }, { -13369, 10, -4 }, { 18544, 10, -4 }, { -21301, 10, -4 }, { 27539, 10, -4 }, { -26764, 10, -4 }, { 6474, 10, -4 }, { -3418, 10, -3 }, { 15548, 10, -4 }, { -28067, 10, -4 }, { 26567, 10, -4 }, { -33529, 10, -4 }, { 5501, 10, -4 }, { 6867, 10, -4 }, { 23499, 10, -4 }, { 1927, 10, -3 }, { 27251, 10, -4 }, { -41051, 10, -4 }, { 3075, 10, -4 }, { -19418, 10, -4 }, { -11582, 10, -4 }, { 8915, 10, -4 }, { 261, 10, -2 }, { -16552, 10, -4 }, { 36189, 10, -4 }, { -26308, 10, -4 }, { -1366, 10, -4 }, { -28167, 10, -4 }, { 34427, 10, -4 }, { -38266, 10, -4 }, { -3318, 10, -4 }, { 2181, 10, -3 }, { 36318, 10, -4 }, { -30989, 10, -4 }, { -46354, 10, -4 }, { -46709, 10, -4 }, { -6124, 10, -4 }, { 2702, 10, -4 }, { 3964, 10, -4 } }, z { { -5537, 10, -4 }, { 683, 10, -4 }, { -524, 10, -4 }, { -7266, 10, -4 }, { -107, 10, -3 }, { 14751, 10, -4 }, { 777, 10, -4 }, { 6569, 10, -4 }, { 1252, 10, -4 }, { 11568, 10, -4 }, { 12166, 10, -4 }, { 9531, 10, -4 }, { -11049, 10, -4 }, { -1042, 10, -4 }, { -95, 10, -4 }, { -2724, 10, -4 }, { 11731, 10, -4 }, { 4885, 10, -4 }, { -11485, 10, -4 }, { -5689, 10, -4 }, { -5886, 10, -4 }, { 3795, 10, -4 }, { -13236, 10, -4 }, { -8591, 10, -4 }, { 11484, 10, -4 }, { -14998, 10, -4 }, { -361, 10, -3 }, { 11631, 10, -4 }, { 15749, 10, -4 }, { 19484, 10, -4 }, { 21433, 10, -4 }, { 15432, 10, -4 }, { -19983, 10, -4 }, { -3463, 10, -4 }, { 20931, 10, -4 }, { 7219, 10, -4 }, { -20727, 10, -4 }, { -1155, 10, -3 }, { -21973, 10, -4 }, { -13741, 10, -4 }, { 14493, 10, -4 }, { 19508, 10, -4 }, { 9338, 10, -4 }, { -9137, 10, -4 }, { -24322, 10, -4 }, { -17771, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04344C8200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 876195, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30449, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "107951 10 17822292422214411083", "1100329 8 17762620582039972161", "11200772 71 17899715732471503380", "12553582 1 17039792231724092561", "13402501 40 18271250537606239037", "138480 1 17907009578301660459", "13941206 138 18260553342093889418", "14251740 79 18271253797644795568", "14251757 17 18130518465473618958", "14251757 5 17975428119991438980", "14659021 117 17619608616459538384", "14931854 50 18341614776241981756", "15322534 239 18411425012053427054", "15927050 60 18412539930092819167", "16719943 64 18336543923763374202", "17627616 140 18264213509092155490", "18336668 15 17682686112486694334", "20642791 178 17907575826943173577", "20775438 99 16041365339399168015", "21796203 349 17259663277354645938", "3027735 51 18340206387777820603", "3298306 158 18410286995531736598", "338550 245 18334287657336467498", "463206 1 17690283707442560752", "474144 1 18188476979164942530", "5085150 59 18342451531421039742", "5265222 85 18190753113989299556", "5282940 2 18337952264455425722", "59755656 215 18337386141217511719" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49985, 10, -2 }, { 908, 10, -2 }, { 584, 10, -2 }, { 131, 10, -2 }, { 497, 10, -2 }, { 569, 10, -2 }, { 0, 10, 0 }, { -655, 10, -2 }, { 351, 10, -2 }, { 104, 10, -2 }, { -92, 10, -2 }, { 21, 10, -2 }, { 1, 10, -1 }, { 8, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1052585, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2802, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 84, 63, 122, 53, 5, 4, 14, 30, 26, 76, 18, 3, 80, 23, 78, 17, 111, 40, 43, 6, 9, 86, 56, 129, 69, 2, 29, 55, 22, 37, 100, 115, 81, 104, 102, 42, 47, 82, 105, 91, 125, 120, 95, 35, 113, 130, 83, 24, 107, 59, 12, 61, 88, 28, 85, 94, 79, 124, 13, 93, 19, 134, 74, 71, 133, 136, 8, 66, 128, 60, 118, 65, 89, 45, 10, 127, 73, 135, 33, 64, 48, 77, 103, 62, 7, 32, 31, 54, 75, 126, 36, 106, 92, 98, 121, 87, 90, 49, 114, 97, 57, 112, 20, 50, 101, 117, 132, 96, 119, 99, 123, 38, 34, 109, 11, 68, 39, 21, 41, 70, 116, 15, 51, 108, 131, 72, 25, 110, 46, 16, 27, 67, 44, 137, 58, 52 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "36", "1 -0.43", "10 0.42", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.08", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.43", "20 -0.15", "21 0.71", "22 0.71", "23 -0.14", "24 -0.14", "25 0.28", "26 0.28", "3 -0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "5 -0.57", "6 -0.57", "7 -0.14", "8 -0.14", "9 0.42" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "6", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "6 7 11 13 15 17 19 rings", "6 8 12 14 16 18 20 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }