PC-Compounds ::= { { id { id cid 59391490 }, 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 }, element { s, o, o, n, n, 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 }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 7, 8, 15, 47, 15, 6, 8, 9, 16, 25, 26, 7, 10, 11, 12, 15, 27, 28, 13, 29, 14, 30, 17, 31, 14, 32, 33, 19, 20, 23, 34, 21, 22, 24, 21, 35, 22, 36, 37, 38, 24, 40, 39, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 8, lbottom 31, right 17, rtop 34, rbottom 23, parity opposite, type planar }, planar { left 23, ltop 17, lbottom 40, right 24, rtop 39, rbottom 18, parity opposite, 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, 47 }, conformers { { x { { -29865, 10, -4 }, { -3466, 10, -3 }, { -41549, 10, -4 }, { -3474, 10, -3 }, { 78628, 10, -4 }, { -47049, 10, -4 }, { -46342, 10, -4 }, { -24642, 10, -4 }, { -3302, 10, -3 }, { -59335, 10, -4 }, { -57864, 10, -4 }, { -11146, 10, -4 }, { -70854, 10, -4 }, { -70117, 10, -4 }, { -36794, 10, -4 }, { 65088, 10, -4 }, { -36, 10, -4 }, { 38306, 10, -4 }, { 61638, 10, -4 }, { 55147, 10, -4 }, { 48247, 10, -4 }, { 41757, 10, -4 }, { 137, 10, -2 }, { 24162, 10, -4 }, { 89026, 10, -4 }, { 82316, 10, -4 }, { -39346, 10, -4 }, { -22782, 10, -4 }, { -60241, 10, -4 }, { -57375, 10, -4 }, { -912, 10, -3 }, { -805, 10, -2 }, { -79208, 10, -4 }, { -1449, 10, -4 }, { 68994, 10, -4 }, { 57325, 10, -4 }, { 45733, 10, -4 }, { 3438, 10, -3 }, { 22435, 10, -4 }, { 15026, 10, -4 }, { 98976, 10, -4 }, { 89193, 10, -4 }, { 8773, 10, -3 }, { 93163, 10, -4 }, { 7789, 10, -3 }, { 79272, 10, -4 }, { -37292, 10, -4 } }, y { { -19466, 10, -4 }, { 40105, 10, -4 }, { 2405, 10, -3 }, { 3673, 10, -4 }, { 4124, 10, -4 }, { -2477, 10, -4 }, { -15611, 10, -4 }, { -383, 10, -3 }, { 17378, 10, -4 }, { 3279, 10, -4 }, { -23518, 10, -4 }, { 79, 10, -4 }, { -4571, 10, -4 }, { -17753, 10, -4 }, { 2723, 10, -3 }, { 205, 10, -4 }, { -797, 10, -3 }, { -7545, 10, -4 }, { -1319, 10, -3 }, { 9727, 10, -4 }, { -17066, 10, -4 }, { 5851, 10, -4 }, { -3402, 10, -4 }, { -11638, 10, -4 }, { -5681, 10, -4 }, { 18017, 10, -4 }, { 19184, 10, -4 }, { 19404, 10, -4 }, { 13512, 10, -4 }, { -33783, 10, -4 }, { 10592, 10, -4 }, { -336, 10, -4 }, { -23663, 10, -4 }, { -18561, 10, -4 }, { -20969, 10, -4 }, { 20255, 10, -4 }, { -27548, 10, -4 }, { 13568, 10, -4 }, { -22233, 10, -4 }, { 717, 10, -3 }, { -109, 10, -3 }, { -13299, 10, -4 }, { -10501, 10, -4 }, { 19445, 10, -4 }, { 24358, 10, -4 }, { 2164, 10, -3 }, { 46418, 10, -4 } }, z { { 5325, 10, -4 }, { -336, 10, -4 }, { 14192, 10, -4 }, { -3033, 10, -4 }, { 259, 10, -4 }, { -2603, 10, -4 }, { 187, 10, -3 }, { 798, 10, -4 }, { -7379, 10, -4 }, { -614, 10, -3 }, { 299, 10, -3 }, { 1268, 10, -4 }, { -5039, 10, -4 }, { -546, 10, -4 }, { 3365, 10, -4 }, { -212, 10, -4 }, { -428, 10, -4 }, { -1148, 10, -4 }, { 1581, 10, -4 }, { -2473, 10, -4 }, { 1114, 10, -4 }, { -294, 10, -3 }, { 72, 10, -4 }, { -1643, 10, -4 }, { 2679, 10, -4 }, { -1593, 10, -4 }, { -16148, 10, -4 }, { -10642, 10, -4 }, { -9632, 10, -4 }, { 6478, 10, -4 }, { 3228, 10, -4 }, { -7711, 10, -4 }, { 231, 10, -4 }, { -2487, 10, -4 }, { 3369, 10, -4 }, { -397, 10, -3 }, { 2544, 10, -4 }, { -4932, 10, -4 }, { -344, 10, -3 }, { 2148, 10, -4 }, { 2774, 10, -4 }, { -5194, 10, -4 }, { 12433, 10, -4 }, { -966, 10, -4 }, { 617, 10, -3 }, { -11476, 10, -4 }, { 6696, 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 "038A3E0200000001" }, { 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 { 808184, 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 { 35649, 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 { "10050765 1 18194402186759875078", "100830 39 18409728435214519108", "10369192 42 17132399414786345389", "10411042 1 18193839474169131395", "10595046 47 18335981991284711306", "10670039 82 18410006620109170281", "11101153 10 18410576227436330701", "11315181 36 18409450293654435771", "11524674 6 16630526267437288359", "11719270 70 18341891888540111062", "11991303 11 17131546249803677126", "12082328 90 18272369737701534662", "12107183 9 17686050591907378442", "13073987 5 18409166576383289978", "13885169 127 18410011014250928394", "14118638 360 18409728435299006058", "14251764 18 18113337522832683126", "14251764 46 18187080672438614151", "14933364 13 18411136944280453998", "15183329 4 18333449829301938152", "15338160 23 17631744772973845025", "15419008 145 18261097540900779992", "15419008 47 17989199356747440264", "1577012 14 18337674114215737136", "15840311 113 17968380152638602460", "17093844 174 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10, -2 }, { 7, 10, -2 }, { -164, 10, -2 }, { -67, 10, -2 }, { -423, 10, -2 }, { 45, 10, -2 }, { -51, 10, -2 }, { 16, 10, -2 }, { -38, 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 { 10979, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2904, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 11, 2, 8, 3, 5, 6, 9, 10, 7, 12, 4 } } } } }, 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 { "39", "1 -0.08", "10 -0.15", "11 -0.15", "12 -0.11", "13 -0.15", "14 -0.15", "15 0.66", "16 0.1", "17 -0.15", "18 0.03", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.18", "25 0.37", "26 0.37", "29 0.15", "3 -0.57", "30 0.15", "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 -0.18", "40 0.15", "47 0.5", "5 -0.84", "6 0.33", "7 0.04", "8 0.33", "9 0.57" } }, { 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 { 6, 10, 0 } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "3 2 3 15 anion", "5 1 4 6 7 8 rings", "6 16 18 19 20 21 22 rings", "6 6 7 10 11 13 14 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }