PC-Compounds ::= { { id { id cid 66525574 }, 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, 66, 67, 68, 69 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 22, 22, 22, 24, 24, 25, 25, 26, 26, 27, 28, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 23, 24, 13, 16, 12, 17, 34, 8, 12, 46, 15, 19, 52, 23, 27, 9, 10, 11, 37, 38, 39, 40, 41, 42, 43, 44, 45, 13, 47, 48, 15, 18, 20, 49, 50, 17, 21, 18, 51, 25, 26, 21, 53, 54, 23, 28, 29, 27, 30, 28, 55, 29, 56, 32, 57, 58, 31, 59, 33, 35, 33, 60, 61, 36, 62, 63, 64, 65, 66, 67, 68, 69 }, order { single, single, single, single, double, 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, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, 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, 66, 67, 68, 69 }, conformers { { x { { -66422, 10, -4 }, { 5821, 10, -3 }, { 81506, 10, -4 }, { 44049, 10, -4 }, { 8221, 10, -3 }, { -4506, 10, -4 }, { -68999, 10, -4 }, { 94758, 10, -4 }, { 97981, 10, -4 }, { 10589, 10, -3 }, { 93488, 10, -4 }, { 76693, 10, -4 }, { 63628, 10, -4 }, { 16741, 10, -4 }, { 1893, 10, -4 }, { 44518, 10, -4 }, { 37476, 10, -4 }, { 23588, 10, -4 }, { -1823, 10, -3 }, { 23784, 10, -4 }, { 37672, 10, -4 }, { -45892, 10, -4 }, { -60195, 10, -4 }, { -82439, 10, -4 }, { -23598, 10, -4 }, { -26692, 10, -4 }, { -81806, 10, -4 }, { -37429, 10, -4 }, { -40523, 10, -4 }, { -94684, 10, -4 }, { -106472, 10, -4 }, { -93869, 10, -4 }, { -106093, 10, -4 }, { 40623, 10, -4 }, { -119636, 10, -4 }, { 52778, 10, -4 }, { 107416, 10, -4 }, { 98839, 10, -4 }, { 90083, 10, -4 }, { 115666, 10, -4 }, { 106312, 10, -4 }, { 104697, 10, -4 }, { 102477, 10, -4 }, { 84935, 10, -4 }, { 92189, 10, -4 }, { 77319, 10, -4 }, { 65539, 10, -4 }, { 56769, 10, -4 }, { -982, 10, -4 }, { -1341, 10, -4 }, { 1808, 10, -3 }, { 1291, 10, -4 }, { 18588, 10, -4 }, { 43035, 10, -4 }, { -17111, 10, -4 }, { -22956, 10, -4 }, { -40949, 10, -4 }, { -46917, 10, -4 }, { -94938, 10, -4 }, { -93688, 10, -4 }, { -1153, 10, -2 }, { 32518, 10, -4 }, { 37262, 10, -4 }, { -127109, 10, -4 }, { -118828, 10, -4 }, { -123254, 10, -4 }, { 61007, 10, -4 }, { 56361, 10, -4 }, { 50468, 10, -4 } }, y { { -17943, 10, -4 }, { 11888, 10, -4 }, { 4049, 10, -4 }, { 1662, 10, -3 }, { -15198, 10, -4 }, { 4994, 10, -4 }, { 7689, 10, -4 }, { -20415, 10, -4 }, { -33648, 10, -4 }, { -10245, 10, -4 }, { -22799, 10, -4 }, { -3338, 10, -4 }, { -314, 10, -4 }, { 15645, 10, -4 }, { 16997, 10, -4 }, { 1313, 10, -3 }, { 15507, 10, -4 }, { 16765, 10, -4 }, { 3259, 10, -4 }, { 1327, 10, -3 }, { 12011, 10, -4 }, { -235, 10, -4 }, { -2042, 10, -4 }, { -11559, 10, -4 }, { -8641, 10, -4 }, { 13412, 10, -4 }, { 2388, 10, -4 }, { -10388, 10, -4 }, { 11663, 10, -4 }, { -18402, 10, -4 }, { -10905, 10, -4 }, { 9722, 10, -4 }, { 2976, 10, -4 }, { 7258, 10, -4 }, { -17911, 10, -4 }, { 4737, 10, -4 }, { -37901, 10, -4 }, { -3225, 10, -3 }, { -41057, 10, -4 }, { -14363, 10, -4 }, { -7614, 10, -4 }, { -939, 10, -4 }, { -27697, 10, -4 }, { -29276, 10, -4 }, { -13561, 10, -4 }, { -2051, 10, -3 }, { 416, 10, -4 }, { -8675, 10, -4 }, { 25675, 10, -4 }, { 19085, 10, -4 }, { 18701, 10, -4 }, { -2638, 10, -4 }, { 1237, 10, -3 }, { 10236, 10, -4 }, { -16607, 10, -4 }, { 22839, 10, -4 }, { -19768, 10, -4 }, { 19708, 10, -4 }, { -29247, 10, -4 }, { 20569, 10, -4 }, { 876, 10, -3 }, { 11432, 10, -4 }, { -2244, 10, -4 }, { -11781, 10, -4 }, { -27311, 10, -4 }, { -20113, 10, -4 }, { 704, 10, -4 }, { 14085, 10, -4 }, { -2323, 10, -4 } }, z { { 613, 10, -4 }, { -6066, 10, -4 }, { 4915, 10, -4 }, { 17456, 10, -4 }, { -8103, 10, -4 }, { -2203, 10, -4 }, { -665, 10, -4 }, { -2996, 10, -4 }, { -10032, 10, -4 }, { -5722, 10, -4 }, { 12094, 10, -4 }, { -3634, 10, -4 }, { -10657, 10, -4 }, { -6825, 10, -4 }, { -7139, 10, -4 }, { -6228, 10, -4 }, { 5575, 10, -4 }, { 5277, 10, -4 }, { -1762, 10, -4 }, { -18628, 10, -4 }, { -18331, 10, -4 }, { -847, 10, -4 }, { -378, 10, -4 }, { 683, 10, -4 }, { 3153, 10, -4 }, { -6219, 10, -4 }, { -65, 10, -4 }, { 361, 10, -3 }, { -5763, 10, -4 }, { 135, 10, -3 }, { 1252, 10, -4 }, { -149, 10, -4 }, { 512, 10, -4 }, { 27657, 10, -4 }, { 1948, 10, -4 }, { 36321, 10, -4 }, { -6436, 10, -4 }, { -20872, 10, -4 }, { -8328, 10, -4 }, { -295, 10, -3 }, { -16358, 10, -4 }, { -95, 10, -4 }, { 16021, 10, -4 }, { 14354, 10, -4 }, { 17811, 10, -4 }, { -15256, 10, -4 }, { -21424, 10, -4 }, { -8758, 10, -4 }, { -1061, 10, -4 }, { -17417, 10, -4 }, { 1445, 10, -3 }, { 1125, 10, -4 }, { -28131, 10, -4 }, { -27613, 10, -4 }, { 6713, 10, -4 }, { -10101, 10, -4 }, { 7793, 10, -4 }, { -9319, 10, -4 }, { 1907, 10, -4 }, { -728, 10, -4 }, { 418, 10, -4 }, { 33729, 10, -4 }, { 2332, 10, -3 }, { 7102, 10, -4 }, { 7514, 10, -4 }, { -8144, 10, -4 }, { 30324, 10, -4 }, { 40758, 10, -4 }, { 44346, 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 "03F7198600000001" }, { 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 { 1171042, 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 { 60979, 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 { "10162869 55 14476957896155685013", "10533779 47 17632576042012830346", "11408170 108 18271812280969801862", "11456790 92 16630808811285199314", "11534866 41 18131635556878012462", "11607047 74 18116160055561631300", "12013929 2 18186236230908621445", "12089408 11 18334862744809880573", "12539745 222 18201160949123738464", "12741549 16 17346599668529427521", "14040221 304 15140970535435379378", "14118638 360 15068611669887520588", "14202775 3 18261681458647475275", "14344974 52 8574706901632745293", "15065858 18 18411414029758760581", "15247644 1 18410577292672902207", "15289351 153 17988923341401772737", "15343295 29 18410856527174382405", "15510794 2 18411420626369318413", "155225 1 9799690394377093934", "15840311 113 17677054650157871300", "17686467 74 12175620686030291647", "20105231 36 18040714761968419515", "2026 5 18336827477779121574", "20812841 46 16630522956307055464", "21057603 199 18113618976578197258", "21102433 48 18272651268951560535", "21792934 111 16271926017183042017", "21792961 116 18411136936466142061", "21895431 317 18115021910286061850", "232437 2 18407762534214653327", "23378982 100 17417817188581142704", "23569917 315 18042414698421780195", "3178227 256 16917065560751488164", "353859 58 17755295679376339258", "439807 62 18334298656900738902", "44389302 135 17917714586687537831", "5028188 123 11169916105055228977", "6081469 158 18202284705709635201", "6201320 215 17702952423128254665", "9937071 3 18411703188331684930" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 71216, 10, -2 }, { 4686, 10, -2 }, { 242, 10, -2 }, { 17, 10, -1 }, { 3158, 10, -2 }, { 131, 10, -2 }, { 177, 10, -2 }, { 3559, 10, -2 }, { -104, 10, -2 }, { -405, 10, -2 }, { -41, 10, -2 }, { -531, 10, -2 }, { -51, 10, -2 }, { 152, 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 { 1514553, 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 { 3993, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 30, 28, 22, 8, 47, 42, 15, 50, 9, 23, 54, 4, 14, 49, 2, 51, 40, 7, 27, 10, 25, 3, 11, 55, 35, 46, 33, 52, 31, 16, 20, 5, 18, 26, 19, 37, 36, 17, 39, 32, 53, 6, 41, 48, 43, 44, 29, 13, 21, 45, 12, 24, 34, 38 } } } } }, 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 { "44", "1 -0.08", "12 0.57", "13 0.34", "14 -0.14", "15 0.51", "16 0.08", "17 0.08", "18 -0.15", "19 0.1", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.05", "23 0.33", "24 0.04", "25 -0.15", "26 -0.15", "27 0.23", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.14", "32 -0.15", "33 -0.15", "34 0.28", "35 0.14", "4 -0.36", "46 0.37", "5 -0.73", "51 0.15", "52 0.4", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.87", "60 0.15", "61 0.15", "7 -0.57", "8 0.3" } }, { 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 { 11, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 cation", "1 6 donor", "1 7 acceptor", "4 8 9 10 11 hydrophobe", "5 1 7 23 24 27 rings", "6 14 16 17 18 20 21 rings", "6 19 22 25 26 28 29 rings", "6 24 27 30 31 32 33 rings" } } }, count { heavy-atom 36, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }