PC-Compounds ::= { { id { id cid 9982688 }, 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, 70, 71, 72, 73 }, element { s, o, o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 2, 5, 21, 28, 25, 69, 26, 70, 64, 7, 8, 11, 14, 9, 12, 35, 10, 13, 36, 10, 37, 38, 39, 40, 15, 41, 42, 17, 19, 43, 16, 18, 44, 45, 46, 16, 47, 48, 49, 50, 51, 52, 53, 20, 54, 21, 55, 22, 56, 57, 23, 24, 25, 58, 59, 26, 29, 27, 60, 27, 61, 62, 63, 30, 31, 65, 66, 32, 67, 33, 68, 34, 71, 34, 72, 73 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 11, bottom 8, below 14, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 12, bottom 9, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 10, bottom 13, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 7, top 17, bottom 19, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 3, top 27, bottom 23, below 60, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 4, top 27, bottom 24, below 61, parity counterclockwise, type tetrahedral }, planar { left 13, ltop 8, lbottom 16, right 18, rtop 54, rbottom 20, parity opposite, type planar }, planar { left 19, ltop 12, lbottom 55, right 21, rtop 57, rbottom 1, parity opposite, type planar }, planar { left 20, ltop 18, lbottom 56, right 22, rtop 23, rbottom 24, 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, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 5381, 10, -3 }, { 66832, 10, -4 }, { -73134, 10, -4 }, { -51226, 10, -4 }, { 5115, 10, -3 }, { 6628, 10, -4 }, { 1393, 10, -3 }, { -6881, 10, -4 }, { 3046, 10, -4 }, { -10506, 10, -4 }, { 13029, 10, -4 }, { 26599, 10, -4 }, { -16282, 10, -4 }, { 5222, 10, -4 }, { 3654, 10, -4 }, { -10469, 10, -4 }, { 32193, 10, -4 }, { -28541, 10, -4 }, { 37011, 10, -4 }, { -37254, 10, -4 }, { 42066, 10, -4 }, { -49535, 10, -4 }, { -58215, 10, -4 }, { -55308, 10, -4 }, { -6384, 10, -3 }, { -61658, 10, -4 }, { -70889, 10, -4 }, { 51087, 10, -4 }, { -55516, 10, -4 }, { 38714, 10, -4 }, { 6146, 10, -3 }, { 3659, 10, -3 }, { 59334, 10, -4 }, { 46899, 10, -4 }, { 165, 10, -2 }, { -5054, 10, -4 }, { 374, 10, -3 }, { 3916, 10, -4 }, { -15416, 10, -4 }, { -17212, 10, -4 }, { 15403, 10, -4 }, { 22355, 10, -4 }, { 24314, 10, -4 }, { 2056, 10, -4 }, { 14655, 10, -4 }, { -2156, 10, -4 }, { 8079, 10, -4 }, { 2952, 10, -4 }, { -9847, 10, -4 }, { -16329, 10, -4 }, { 33998, 10, -4 }, { 41723, 10, -4 }, { 25409, 10, -4 }, { -31513, 10, -4 }, { 40359, 10, -4 }, { -34099, 10, -4 }, { 39068, 10, -4 }, { -66488, 10, -4 }, { -5278, 10, -3 }, { -55748, 10, -4 }, { -6745, 10, -3 }, { -74282, 10, -4 }, { -79923, 10, -4 }, { 5105, 10, -3 }, { -60033, 10, -4 }, { -51738, 10, -4 }, { 30598, 10, -4 }, { 71238, 10, -4 }, { -76614, 10, -4 }, { -45745, 10, -4 }, { 26911, 10, -4 }, { 67364, 10, -4 }, { 45247, 10, -4 } }, y { { 11, 10, -4 }, { 3311, 10, -4 }, { -33273, 10, -4 }, { -8853, 10, -4 }, { 282, 10, -4 }, { 15584, 10, -4 }, { 28788, 10, -4 }, { 21349, 10, -4 }, { 37394, 10, -4 }, { 3153, 10, -3 }, { 7621, 10, -4 }, { 27547, 10, -4 }, { 104, 10, -2 }, { 6458, 10, -4 }, { -344, 10, -3 }, { 1627, 10, -4 }, { 41362, 10, -4 }, { 8376, 10, -4 }, { 1948, 10, -3 }, { -2216, 10, -4 }, { 7984, 10, -4 }, { -4249, 10, -4 }, { -15698, 10, -4 }, { 4104, 10, -4 }, { -23752, 10, -4 }, { -334, 10, -3 }, { -1457, 10, -3 }, { -17152, 10, -4 }, { 17514, 10, -4 }, { -2262, 10, -3 }, { -24294, 10, -4 }, { -36019, 10, -4 }, { -37692, 10, -4 }, { -43554, 10, -4 }, { 33852, 10, -4 }, { 27281, 10, -4 }, { 37109, 10, -4 }, { 47869, 10, -4 }, { 26859, 10, -4 }, { 39309, 10, -4 }, { 14356, 10, -4 }, { 2886, 10, -4 }, { 22657, 10, -4 }, { 11991, 10, -4 }, { 1494, 10, -4 }, { -1483, 10, -4 }, { -7977, 10, -4 }, { -11452, 10, -4 }, { 7718, 10, -4 }, { -7128, 10, -4 }, { 47356, 10, -4 }, { 4046, 10, -3 }, { 46974, 10, -4 }, { 14811, 10, -4 }, { 23606, 10, -4 }, { -9062, 10, -4 }, { 3777, 10, -4 }, { -11723, 10, -4 }, { -22493, 10, -4 }, { -29278, 10, -4 }, { 3399, 10, -4 }, { -20601, 10, -4 }, { -10342, 10, -4 }, { 9693, 10, -4 }, { 23399, 10, -4 }, { 2306, 10, -3 }, { -16957, 10, -4 }, { -20004, 10, -4 }, { -38285, 10, -4 }, { -1479, 10, -4 }, { -40586, 10, -4 }, { -43568, 10, -4 }, { -53988, 10, -4 } }, z { { 3253, 10, -4 }, { -2487, 10, -4 }, { 4084, 10, -4 }, { -23921, 10, -4 }, { 18605, 10, -4 }, { 2588, 10, -4 }, { -873, 10, -4 }, { 7502, 10, -4 }, { -7694, 10, -4 }, { -3327, 10, -4 }, { 14141, 10, -4 }, { -9214, 10, -4 }, { 11762, 10, -4 }, { -9866, 10, -4 }, { 19312, 10, -4 }, { 22662, 10, -4 }, { -127, 10, -2 }, { 6741, 10, -4 }, { -1823, 10, -4 }, { 11186, 10, -4 }, { -6448, 10, -4 }, { 616, 10, -3 }, { 10749, 10, -4 }, { -4351, 10, -4 }, { -988, 10, -4 }, { -15871, 10, -4 }, { -11035, 10, -4 }, { -914, 10, -4 }, { -3657, 10, -4 }, { 1545, 10, -4 }, { -6429, 10, -4 }, { -1702, 10, -4 }, { -9676, 10, -4 }, { -7313, 10, -4 }, { 8569, 10, -4 }, { 16622, 10, -4 }, { -18629, 10, -4 }, { -4598, 10, -4 }, { -11936, 10, -4 }, { 473, 10, -4 }, { 22477, 10, -4 }, { 11194, 10, -4 }, { -1877, 10, -3 }, { -18765, 10, -4 }, { -12307, 10, -4 }, { -8346, 10, -4 }, { 28263, 10, -4 }, { 11855, 10, -4 }, { 31786, 10, -4 }, { 25415, 10, -4 }, { -3703, 10, -4 }, { -18044, 10, -4 }, { -19202, 10, -4 }, { -1409, 10, -4 }, { 7665, 10, -4 }, { 18941, 10, -4 }, { -15975, 10, -4 }, { 16792, 10, -4 }, { 17439, 10, -4 }, { -5915, 10, -4 }, { -22294, 10, -4 }, { -1955, 10, -3 }, { -6445, 10, -4 }, { 22637, 10, -4 }, { -11587, 10, -4 }, { 487, 10, -3 }, { 5934, 10, -4 }, { -8321, 10, -4 }, { -3488, 10, -4 }, { -27116, 10, -4 }, { 149, 10, -4 }, { -14032, 10, -4 }, { -9836, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "009852E000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 888973, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50806, 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 { 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"23569914 152 17976794542752040181", "24771750 20 17682132306355330604", "2838139 119 13984665853916283343", "4280585 95 18265332803012210459", "439807 62 18343022229447879895", "46194498 28 18113891697793632716", "50009960 94 17971740083489277978", "513532 50 18261099829342863280", "57816373 69 17774164483806699590", "6004065 56 18409448129033474064", "613672 6 18259991457434497032", "6669772 16 17770491246664393473", "7808743 9 9406194428534071192", "9555976 147 17273992241478268497" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68096, 10, -2 }, { 1942, 10, -2 }, { 525, 10, -2 }, { 163, 10, -2 }, { 1621, 10, -2 }, { 102, 10, -2 }, { 28, 10, -2 }, { 2042, 10, -2 }, { -524, 10, -2 }, { -635, 10, -2 }, { -211, 10, -2 }, { 104, 10, -2 }, { 1, 10, -2 }, { 31, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1429769, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3859, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 9, 7, 3, 13, 12, 4, 6, 10, 5, 11, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 1.27", "12 0.14", "13 -0.28", "16 0.14", "18 -0.15", "19 -0.29", "2 -0.65", "20 -0.15", "21 -0.17", "22 -0.14", "23 0.14", "24 -0.14", "25 0.28", "26 0.42", "28 -0.01", "29 -0.3", "3 -0.68", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "4 -0.68", "5 -0.99", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "64 0.4", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.4", "70 0.4", "71 0.15", "72 0.15", "73 0.15", "8 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "5 6 7 8 9 10 rings", "6 22 23 24 25 26 27 rings", "6 28 30 31 32 33 34 rings", "6 6 8 11 13 15 16 rings" } } }, count { heavy-atom 34, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }