PC-Compounds ::= { { id { id cid 67553083 }, 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 { cl, cl, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 21, 21, 21, 23, 23, 24, 25, 25, 26, 26, 27, 28 }, aid2 { 14, 27, 11, 20, 11, 12, 13, 20, 21, 42, 22, 23, 43, 22, 24, 10, 11, 14, 29, 15, 30, 31, 18, 32, 33, 19, 34, 35, 17, 16, 36, 17, 20, 37, 19, 38, 39, 22, 40, 41, 24, 25, 26, 27, 44, 28, 45, 28, 46 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 14, below 29, parity any, 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 }, conformers { { x { { 22161, 10, -4 }, { -75498, 10, -4 }, { 3426, 10, -3 }, { -693, 10, -3 }, { 55247, 10, -4 }, { -7801, 10, -4 }, { -35372, 10, -4 }, { -40691, 10, -4 }, { 35316, 10, -4 }, { 34426, 10, -4 }, { 41421, 10, -4 }, { 64198, 10, -4 }, { 62575, 10, -4 }, { 21982, 10, -4 }, { 21167, 10, -4 }, { 10164, 10, -4 }, { 10369, 10, -4 }, { 77661, 10, -4 }, { 76762, 10, -4 }, { -2295, 10, -4 }, { -20084, 10, -4 }, { -32144, 10, -4 }, { -46762, 10, -4 }, { -49882, 10, -4 }, { -54368, 10, -4 }, { -61232, 10, -4 }, { -65631, 10, -4 }, { -6902, 10, -3 }, { 41435, 10, -4 }, { 42302, 10, -4 }, { 36163, 10, -4 }, { 62936, 10, -4 }, { 62205, 10, -4 }, { 59557, 10, -4 }, { 60411, 10, -4 }, { 20836, 10, -4 }, { 872, 10, -4 }, { 86941, 10, -4 }, { 85217, 10, -4 }, { -19477, 10, -4 }, { -20873, 10, -4 }, { -3128, 10, -4 }, { -3028, 10, -3 }, { -5161, 10, -3 }, { -63947, 10, -4 }, { -77811, 10, -4 } }, y { { 25414, 10, -4 }, { 30983, 10, -4 }, { 7634, 10, -4 }, { -2783, 10, -3 }, { 6158, 10, -4 }, { -13276, 10, -4 }, { 1573, 10, -4 }, { -16184, 10, -4 }, { 1634, 10, -4 }, { -1374, 10, -3 }, { 542, 10, -3 }, { 3646, 10, -4 }, { 97, 10, -2 }, { 8582, 10, -4 }, { -19535, 10, -4 }, { -11948, 10, -4 }, { 2182, 10, -4 }, { 5877, 10, -4 }, { 922, 10, -3 }, { -18568, 10, -4 }, { -1811, 10, -3 }, { -11213, 10, -4 }, { 5086, 10, -4 }, { -6163, 10, -4 }, { 16781, 10, -4 }, { -5909, 10, -4 }, { 1686, 10, -3 }, { 5727, 10, -4 }, { 5271, 10, -4 }, { -18511, 10, -4 }, { -16719, 10, -4 }, { -6594, 10, -4 }, { 1082, 10, -3 }, { 19686, 10, -4 }, { 2383, 10, -4 }, { -30226, 10, -4 }, { 7407, 10, -4 }, { 491, 10, -3 }, { 11313, 10, -4 }, { -16419, 10, -4 }, { -28899, 10, -4 }, { -5563, 10, -4 }, { 7419, 10, -4 }, { 25349, 10, -4 }, { -14507, 10, -4 }, { 5938, 10, -4 } }, z { { -14602, 10, -4 }, { -2292, 10, -4 }, { 13031, 10, -4 }, { -8383, 10, -4 }, { 3452, 10, -4 }, { 9815, 10, -4 }, { 13621, 10, -4 }, { 1358, 10, -4 }, { -10004, 10, -4 }, { -11105, 10, -4 }, { 3253, 10, -4 }, { -7829, 10, -4 }, { 15551, 10, -4 }, { -10678, 10, -4 }, { -6886, 10, -4 }, { -5679, 10, -4 }, { -8644, 10, -4 }, { -1852, 10, -4 }, { 1106, 10, -3 }, { -173, 10, -3 }, { 15708, 10, -4 }, { 10014, 10, -4 }, { 6838, 10, -4 }, { -745, 10, -4 }, { 669, 10, -3 }, { -9023, 10, -4 }, { -1606, 10, -4 }, { -933, 10, -3 }, { -18316, 10, -4 }, { -5147, 10, -4 }, { -21525, 10, -4 }, { -1143, 10, -3 }, { -15838, 10, -4 }, { 18841, 10, -4 }, { 23388, 10, -4 }, { -4965, 10, -4 }, { -9282, 10, -4 }, { -7292, 10, -4 }, { 17445, 10, -4 }, { 2651, 10, -3 }, { 13988, 10, -4 }, { 14498, 10, -4 }, { 20117, 10, -4 }, { 12746, 10, -4 }, { -15064, 10, -4 }, { -15736, 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 "0406C73B00000001" }, { 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 { 466773, 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 { 45779, 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 { "10006869 2 18339355250483750130", "10076449 9 9151169878992725356", "10429389 143 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8501283726948390142", "6009941 240 17749113318105836850", "6328613 192 17823145677977222116", "636775 8 8214148486654431640", "6394761 36 18260829294037770666", "7226269 152 18040434403809851905", "9981440 41 18334303080522570659", "999808 66 11458421332199290913" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5483, 10, -1 }, { 2287, 10, -2 }, { 257, 10, -2 }, { 142, 10, -2 }, { 83, 10, -2 }, { 29, 10, -2 }, { -22, 10, -2 }, { 1527, 10, -2 }, { -237, 10, -2 }, { 313, 10, -2 }, { 38, 10, -2 }, { -86, 10, -2 }, { 4, 10, -2 }, { 83, 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 { 1177845, 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 { 305, 10, 0 } } } } }, 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, 75, 197, 153, 224, 96, 159, 198, 52, 60, 121, 185, 71, 80, 107, 182, 172, 170, 105, 221, 206, 15, 4, 112, 31, 90, 88, 214, 157, 26, 92, 98, 140, 17, 50, 115, 99, 143, 100, 193, 27, 106, 219, 138, 48, 84, 168, 76, 16, 123, 164, 201, 194, 117, 167, 204, 135, 119, 174, 77, 3, 111, 137, 104, 102, 24, 103, 13, 78, 163, 73, 156, 227, 28, 207, 176, 146, 196, 236, 216, 230, 46, 223, 190, 181, 82, 148, 6, 118, 180, 142, 79, 229, 66, 186, 131, 101, 89, 109, 144, 56, 189, 95, 161, 108, 188, 213, 63, 179, 134, 47, 235, 225, 64, 36, 21, 192, 59, 139, 199, 41, 25, 145, 160, 7, 44, 155, 74, 173, 85, 154, 53, 86, 11, 14, 12, 69, 127, 210, 67, 5, 129, 171, 150, 55, 133, 205, 19, 114, 128, 222, 65, 233, 68, 38, 72, 184, 9, 45, 110, 187, 40, 37, 166, 232, 2, 151, 97, 191, 226, 113, 183, 34, 8, 141, 175, 203, 20, 200, 93, 217, 132, 195, 212, 81, 33, 116, 10, 57, 35, 208, 126, 169, 22, 162, 178, 61, 87, 39, 23, 177, 147, 209, 83, 152, 215, 234, 30, 124, 218, 149, 202, 231, 211, 220, 122, 51, 165, 136, 42, 58, 94, 54, 130, 49, 158, 125, 43, 120, 228, 70, 29, 62, 32, 18, 91 } } } } }, 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 -0.14", "10 0.14", "11 0.57", "12 0.44", "13 0.44", "15 -0.29", "16 0.01", "17 -0.15", "18 -0.29", "19 -0.29", "2 -0.18", "20 0.62", "21 0.48", "22 0.01", "23 -0.15", "24 0.23", "25 -0.15", "26 -0.15", "27 0.18", "28 -0.15", "3 -0.57", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "42 0.37", "43 0.27", "44 0.15", "45 0.15", "46 0.15", "5 -0.66", "6 -0.73", "7 0.03", "8 -0.57", "9 0.2" } }, { 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 { 7, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "3 7 8 22 cation", "5 5 12 13 18 19 rings", "5 7 8 22 23 24 rings", "6 23 24 25 26 27 28 rings", "6 9 10 14 15 16 17 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }