PC-Compounds ::= { { id { id cid 54661393 }, 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, 59, 60, 61, 62, 63, 64, 65 }, element { o, o, o, n, n, n, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 15, 53, 16, 22, 7, 8, 12, 11, 13, 22, 16, 25, 51, 9, 11, 31, 10, 13, 32, 10, 15, 33, 16, 34, 35, 36, 14, 37, 38, 21, 17, 18, 39, 40, 41, 19, 42, 43, 20, 44, 45, 20, 46, 47, 48, 49, 24, 50, 23, 24, 26, 52, 27, 54, 55, 28, 56, 29, 57, 58, 30, 59, 60, 61, 62, 63, 64, 65 }, order { single, single, 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, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 11, bottom 9, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 10, bottom 13, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 10, bottom 15, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 9, bottom 16, below 34, parity clockwise, type tetrahedral }, planar { left 26, ltop 23, lbottom 56, right 28, rtop 30, rbottom 59, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 21146, 10, -4 }, { -15522, 10, -4 }, { -17389, 10, -4 }, { 20578, 10, -4 }, { -4858, 10, -4 }, { -10358, 10, -4 }, { 15523, 10, -4 }, { 8842, 10, -4 }, { 9081, 10, -4 }, { 6019, 10, -4 }, { 4873, 10, -4 }, { 26792, 10, -4 }, { -2792, 10, -4 }, { 36051, 10, -4 }, { 18597, 10, -4 }, { -7787, 10, -4 }, { 47815, 10, -4 }, { 4303, 10, -3 }, { 57768, 10, -4 }, { 54766, 10, -4 }, { -10934, 10, -4 }, { -1545, 10, -3 }, { -24645, 10, -4 }, { -22046, 10, -4 }, { -22859, 10, -4 }, { -35871, 10, -4 }, { -33032, 10, -4 }, { -48544, 10, -4 }, { -46307, 10, -4 }, { -52487, 10, -4 }, { 23588, 10, -4 }, { 11546, 10, -4 }, { 146, 10, -4 }, { 13048, 10, -4 }, { -651, 10, -4 }, { 9747, 10, -4 }, { 19511, 10, -4 }, { 32794, 10, -4 }, { 30446, 10, -4 }, { 28127, 10, -4 }, { 14051, 10, -4 }, { 44967, 10, -4 }, { 52338, 10, -4 }, { 46787, 10, -4 }, { 36396, 10, -4 }, { 56358, 10, -4 }, { 68095, 10, -4 }, { 63452, 10, -4 }, { 52055, 10, -4 }, { -9497, 10, -4 }, { -3182, 10, -4 }, { -28202, 10, -4 }, { 27154, 10, -4 }, { -20579, 10, -4 }, { -26895, 10, -4 }, { -3373, 10, -3 }, { -34834, 10, -4 }, { -28956, 10, -4 }, { -56489, 10, -4 }, { -44935, 10, -4 }, { -50849, 10, -4 }, { -53292, 10, -4 }, { -53936, 10, -4 }, { -62053, 10, -4 }, { -45459, 10, -4 } }, y { { -26607, 10, -4 }, { -27048, 10, -4 }, { 2362, 10, -3 }, { -1604, 10, -4 }, { 9923, 10, -4 }, { -25376, 10, -4 }, { -3435, 10, -4 }, { -4952, 10, -4 }, { -17477, 10, -4 }, { -18959, 10, -4 }, { 7104, 10, -4 }, { 11201, 10, -4 }, { 4634, 10, -4 }, { 10229, 10, -4 }, { -28489, 10, -4 }, { -24153, 10, -4 }, { 779, 10, -4 }, { 23389, 10, -4 }, { 4666, 10, -4 }, { 19258, 10, -4 }, { 8024, 10, -4 }, { 18685, 10, -4 }, { 22078, 10, -4 }, { 16853, 10, -4 }, { -30368, 10, -4 }, { 30851, 10, -4 }, { -1926, 10, -3 }, { 27213, 10, -4 }, { -24459, 10, -4 }, { 13681, 10, -4 }, { -3159, 10, -4 }, { -5763, 10, -4 }, { -1783, 10, -3 }, { -26128, 10, -4 }, { 4191, 10, -4 }, { 16662, 10, -4 }, { 19243, 10, -4 }, { 1428, 10, -3 }, { 7, 10, -1 }, { -28196, 10, -4 }, { -38352, 10, -4 }, { -9765, 10, -4 }, { 2379, 10, -4 }, { 28214, 10, -4 }, { 30478, 10, -4 }, { -1614, 10, -4 }, { 3314, 10, -4 }, { 25709, 10, -4 }, { 20071, 10, -4 }, { 4155, 10, -4 }, { -22768, 10, -4 }, { 19084, 10, -4 }, { -33719, 10, -4 }, { -35462, 10, -4 }, { -378, 10, -2 }, { 40725, 10, -4 }, { -13896, 10, -4 }, { -11947, 10, -4 }, { 34381, 10, -4 }, { -29564, 10, -4 }, { -31505, 10, -4 }, { -1617, 10, -3 }, { 13829, 10, -4 }, { 10903, 10, -4 }, { 5738, 10, -4 } }, z { { 35484, 10, -4 }, { 8312, 10, -4 }, { 24879, 10, -4 }, { 4356, 10, -4 }, { 10861, 10, -4 }, { -14326, 10, -4 }, { 18018, 10, -4 }, { -3869, 10, -4 }, { 16998, 10, -4 }, { 1934, 10, -4 }, { 21523, 10, -4 }, { 1473, 10, -4 }, { -1878, 10, -4 }, { -10525, 10, -4 }, { 21697, 10, -4 }, { -778, 10, -4 }, { -8295, 10, -4 }, { -13818, 10, -4 }, { -19177, 10, -4 }, { -22648, 10, -4 }, { -11983, 10, -4 }, { 1376, 10, -3 }, { 232, 10, -3 }, { -9757, 10, -4 }, { -19581, 10, -4 }, { 4488, 10, -4 }, { -21899, 10, -4 }, { 2296, 10, -4 }, { -27229, 10, -4 }, { -2637, 10, -4 }, { 25425, 10, -4 }, { -14462, 10, -4 }, { 23343, 10, -4 }, { -258, 10, -3 }, { 30544, 10, -4 }, { 2386, 10, -3 }, { -103, 10, -4 }, { 10144, 10, -4 }, { -19403, 10, -4 }, { 16306, 10, -4 }, { 20301, 10, -4 }, { -9018, 10, -4 }, { 1571, 10, -4 }, { -4711, 10, -4 }, { -1887, 10, -3 }, { -28051, 10, -4 }, { -1581, 10, -3 }, { -20984, 10, -4 }, { -33237, 10, -4 }, { -22011, 10, -4 }, { -21023, 10, -4 }, { -18424, 10, -4 }, { 3829, 10, -3 }, { -29004, 10, -4 }, { -12614, 10, -4 }, { 8476, 10, -4 }, { -12511, 10, -4 }, { -28976, 10, -4 }, { 4171, 10, -4 }, { -36813, 10, -4 }, { -20191, 10, -4 }, { -28741, 10, -4 }, { -13481, 10, -4 }, { 193, 10, -3 }, { 8, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342111100000001" }, { 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 { 688058, 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 { 55825, 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 { "10577160 103 17771906297609461328", "10756046 70 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17558263491223195513", "58260988 647 14477242656845518949", "59755656 520 17458638843132793484" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58483, 10, -2 }, { 978, 10, -2 }, { 422, 10, -2 }, { 29, 10, -1 }, { 522, 10, -2 }, { 146, 10, -2 }, { -94, 10, -2 }, { -626, 10, -2 }, { 824, 10, -2 }, { -406, 10, -2 }, { -19, 10, -2 }, { 95, 10, -2 }, { 185, 10, -2 }, { -505, 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 { 1235313, 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 { 3275, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 13, 12, 11, 7, 10, 9, 15, 8, 14, 4, 5, 3, 6, 2 } } } } }, 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 { "28", "1 -0.68", "10 0.06", "11 0.3", "12 0.27", "13 -0.03", "15 0.28", "16 0.57", "2 -0.57", "21 -0.15", "22 0.62", "23 0.01", "24 -0.15", "25 0.3", "26 -0.15", "28 -0.29", "3 -0.57", "30 0.14", "4 -0.81", "5 -0.47", "50 0.15", "51 0.37", "52 0.15", "53 0.4", "56 0.15", "59 0.15", "6 -0.73", "7 0.27", "8 0.41" } }, { 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 { 98, 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 29 hydrophobe", "1 3 acceptor", "1 30 hydrophobe", "1 4 cation", "1 6 donor", "5 14 17 18 19 20 rings", "6 5 13 21 22 23 24 rings", "8 4 5 7 8 9 10 11 13 rings" } } }, count { heavy-atom 30, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }