PC-Compounds ::= { { id { id cid 73604002 }, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, 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, c, c, h, h, h, h, h, h, h, h, h, h, 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, 5, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 12, 52, 14, 53, 17, 27, 18, 19, 27, 9, 10, 15, 21, 9, 12, 14, 19, 18, 29, 11, 13, 30, 17, 24, 25, 13, 31, 32, 33, 16, 34, 20, 35, 36, 22, 23, 37, 20, 38, 22, 23, 39, 40, 41, 42, 43, 44, 45, 26, 46, 47, 48, 49, 50, 51, 54, 55, 28, 56, 57, 58 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 9, top 10, bottom 15, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 9, top 12, bottom 14, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 8, bottom 18, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 7, top 11, bottom 13, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 8, bottom 13, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 8, bottom 16, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 14, top 22, bottom 23, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 20, bottom 11, below 38, parity counterclockwise, type tetrahedral } }, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -20114, 10, -4 }, { -37193, 10, -4 }, { 36574, 10, -4 }, { -11086, 10, -4 }, { -27294, 10, -4 }, { 57402, 10, -4 }, { 4101, 10, -4 }, { -18898, 10, -4 }, { -8866, 10, -4 }, { 10559, 10, -4 }, { 2507, 10, -3 }, { -11659, 10, -4 }, { 584, 10, -4 }, { -28875, 10, -4 }, { 14333, 10, -4 }, { -37473, 10, -4 }, { 34233, 10, -4 }, { -16069, 10, -4 }, { -28713, 10, -4 }, { 28345, 10, -4 }, { 608, 10, -4 }, { -29221, 10, -4 }, { -40272, 10, -4 }, { 25628, 10, -4 }, { 30951, 10, -4 }, { -5095, 10, -3 }, { 48625, 10, -4 }, { 49669, 10, -4 }, { -5308, 10, -4 }, { 11911, 10, -4 }, { -827, 10, -3 }, { 5183, 10, -4 }, { -249, 10, -3 }, { -23974, 10, -4 }, { 10748, 10, -4 }, { 1519, 10, -3 }, { -46741, 10, -4 }, { 43772, 10, -4 }, { 34763, 10, -4 }, { 28196, 10, -4 }, { -3973, 10, -4 }, { -619, 10, -3 }, { 9295, 10, -4 }, { -26936, 10, -4 }, { -34981, 10, -4 }, { 18532, 10, -4 }, { 23705, 10, -4 }, { 3561, 10, -3 }, { 41717, 10, -4 }, { 29533, 10, -4 }, { 26363, 10, -4 }, { -15023, 10, -4 }, { -43471, 10, -4 }, { -59146, 10, -4 }, { -51784, 10, -4 }, { 48959, 10, -4 }, { 59351, 10, -4 }, { 41767, 10, -4 } }, y { { 28635, 10, -4 }, { 18251, 10, -4 }, { -3207, 10, -4 }, { -30649, 10, -4 }, { -24, 10, -3 }, { -11177, 10, -4 }, { -283, 10, -3 }, { 4765, 10, -4 }, { -6922, 10, -4 }, { 9479, 10, -4 }, { 13598, 10, -4 }, { 17219, 10, -4 }, { 21182, 10, -4 }, { 6803, 10, -4 }, { -14565, 10, -4 }, { -5885, 10, -4 }, { 1012, 10, -4 }, { -19423, 10, -4 }, { -619, 10, -4 }, { -10815, 10, -4 }, { 11, 10, -4 }, { -17764, 10, -4 }, { -7001, 10, -4 }, { 20496, 10, -4 }, { 23833, 10, -4 }, { -11988, 10, -4 }, { -9167, 10, -4 }, { -13032, 10, -4 }, { -1028, 10, -3 }, { 6078, 10, -4 }, { 15135, 10, -4 }, { 29831, 10, -4 }, { 24851, 10, -4 }, { 7922, 10, -4 }, { -22876, 10, -4 }, { -18476, 10, -4 }, { -4813, 10, -4 }, { 3826, 10, -4 }, { -19629, 10, -4 }, { -8679, 10, -4 }, { 9789, 10, -4 }, { -7538, 10, -4 }, { -381, 10, -4 }, { -16649, 10, -4 }, { -27018, 10, -4 }, { 28803, 10, -4 }, { 13741, 10, -4 }, { 24681, 10, -4 }, { 25169, 10, -4 }, { 2059, 10, -3 }, { 3372, 10, -3 }, { 35783, 10, -4 }, { 18393, 10, -4 }, { -16275, 10, -4 }, { -11936, 10, -4 }, { -4116, 10, -4 }, { -17794, 10, -4 }, { -20153, 10, -4 } }, z { { 9349, 10, -4 }, { -7136, 10, -4 }, { 8235, 10, -4 }, { -4458, 10, -4 }, { 25596, 10, -4 }, { 2209, 10, -4 }, { -8217, 10, -4 }, { 2934, 10, -4 }, { -58, 10, -4 }, { -799, 10, -4 }, { -5296, 10, -4 }, { 8399, 10, -4 }, { 158, 10, -4 }, { -8776, 10, -4 }, { -7968, 10, -4 }, { -8226, 10, -4 }, { -5249, 10, -4 }, { -5615, 10, -4 }, { 1348, 10, -3 }, { -12901, 10, -4 }, { -23007, 10, -4 }, { -13125, 10, -4 }, { 6528, 10, -4 }, { -1907, 10, -3 }, { 4831, 10, -4 }, { 12755, 10, -4 }, { 10492, 10, -4 }, { 24935, 10, -4 }, { 983, 10, -3 }, { 9607, 10, -4 }, { 18633, 10, -4 }, { 5055, 10, -4 }, { -9685, 10, -4 }, { -18442, 10, -4 }, { -14158, 10, -4 }, { 2254, 10, -4 }, { -13964, 10, -4 }, { -9921, 10, -4 }, { -11687, 10, -4 }, { -23631, 10, -4 }, { -24532, 10, -4 }, { -27045, 10, -4 }, { -29582, 10, -4 }, { -23774, 10, -4 }, { -11907, 10, -4 }, { -19729, 10, -4 }, { -27389, 10, -4 }, { -2087, 10, -3 }, { 3226, 10, -4 }, { 15199, 10, -4 }, { 3783, 10, -4 }, { 13536, 10, -4 }, { -1456, 10, -3 }, { 7089, 10, -4 }, { 23567, 10, -4 }, { 31216, 10, -4 }, { 26725, 10, -4 }, { 27442, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04631BA200000002" }, { 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 { 1069915, 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 { 55874, 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 { "10759866 29 18043822089656449460", "11132069 177 17775006777810365359", "11578080 2 17969197050132142140", "11961588 58 12535350035434938369", "12173636 292 16414931772562297839", "12236239 1 18040999514875413678", "12403814 3 18336551633355998229", "12422481 6 18130520625763047537", "12553582 1 18130238141290005245", "12633257 1 18271811249923916402", 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"2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54101, 10, -2 }, { 956, 10, -2 }, { 258, 10, -2 }, { 191, 10, -2 }, { 515, 10, -2 }, { 67, 10, -2 }, { 4, 10, -1 }, { -357, 10, -2 }, { 409, 10, -2 }, { 23, 10, -2 }, { -5, 10, -2 }, { 43, 10, -2 }, { -28, 10, -2 }, { -115, 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 { 1167594, 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 { 2917, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 3, 1 } } } } }, 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 { "23", "1 -0.68", "12 0.28", "14 0.28", "16 0.14", "17 0.28", "18 0.45", "19 0.49", "2 -0.68", "22 0.06", "23 -0.12", "26 -0.3", "27 0.66", "28 0.06", "3 -0.43", "4 -0.57", "5 -0.57", "52 0.4", "53 0.4", "54 0.15", "55 0.15", "6 -0.57", "8 0.06", "9 0.06" } }, { 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 { 36, 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 11 24 25 hydrophobe", "6 7 10 11 15 17 20 rings", "6 7 8 9 10 12 13 rings", "8 8 9 14 16 18 19 22 23 rings" } } }, count { heavy-atom 28, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }