PC-Compounds ::= { { id { id cid 69051918 }, 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 }, element { f, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 25, 25, 26, 27, 27, 28, 28, 29, 30, 31, 32, 32, 32, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37, 38, 38, 39 }, aid2 { 37, 14, 15, 17, 18, 21, 32, 30, 33, 29, 34, 11, 12, 13, 24, 25, 56, 22, 26, 24, 26, 14, 40, 41, 15, 42, 43, 16, 44, 45, 46, 47, 48, 49, 17, 50, 51, 52, 53, 19, 21, 20, 54, 22, 24, 23, 23, 55, 27, 28, 57, 29, 58, 31, 59, 30, 31, 60, 61, 62, 63, 35, 36, 64, 65, 66, 37, 67, 38, 68, 39, 39, 69, 70 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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, 70 }, conformers { { x { { -95337, 10, -4 }, { 51859, 10, -4 }, { 44382, 10, -4 }, { 58542, 10, -4 }, { -52339, 10, -4 }, { -35245, 10, -4 }, { 5303, 10, -3 }, { -4275, 10, -4 }, { 18053, 10, -4 }, { -3138, 10, -4 }, { 61316, 10, -4 }, { 50237, 10, -4 }, { 59557, 10, -4 }, { 54366, 10, -4 }, { 43538, 10, -4 }, { 49387, 10, -4 }, { 38435, 10, -4 }, { 37893, 10, -4 }, { 24052, 10, -4 }, { 17329, 10, -4 }, { 44985, 10, -4 }, { 24382, 10, -4 }, { 38227, 10, -4 }, { 3514, 10, -4 }, { -16411, 10, -4 }, { 464, 10, -3 }, { -19894, 10, -4 }, { -24988, 10, -4 }, { -31955, 10, -4 }, { -40531, 10, -4 }, { -37047, 10, -4 }, { 63714, 10, -4 }, { -6399, 10, -3 }, { -25924, 10, -4 }, { -73994, 10, -4 }, { -65722, 10, -4 }, { -85729, 10, -4 }, { -77457, 10, -4 }, { -8746, 10, -3 }, { 62913, 10, -4 }, { 71126, 10, -4 }, { 59551, 10, -4 }, { 4351, 10, -3 }, { 64142, 10, -4 }, { 67733, 10, -4 }, { 44927, 10, -4 }, { 60796, 10, -4 }, { 41993, 10, -4 }, { 33732, 10, -4 }, { 44978, 10, -4 }, { 54752, 10, -4 }, { 32779, 10, -4 }, { 31614, 10, -4 }, { 18396, 10, -4 }, { 43949, 10, -4 }, { -1685, 10, -4 }, { -399, 10, -4 }, { -12828, 10, -4 }, { -22392, 10, -4 }, { -43564, 10, -4 }, { 74633, 10, -4 }, { 60581, 10, -4 }, { 60403, 10, -4 }, { -30175, 10, -4 }, { -2464, 10, -3 }, { -16401, 10, -4 }, { -72698, 10, -4 }, { -58173, 10, -4 }, { -78824, 10, -4 }, { -96601, 10, -4 } }, y { { -15837, 10, -4 }, { -41351, 10, -4 }, { 4416, 10, -4 }, { 22485, 10, -4 }, { -15155, 10, -4 }, { -897, 10, -3 }, { -24602, 10, -4 }, { 10912, 10, -4 }, { 37294, 10, -4 }, { 27765, 10, -4 }, { -21979, 10, -4 }, { -38986, 10, -4 }, { -19638, 10, -4 }, { -27356, 10, -4 }, { -43954, 10, -4 }, { -1815, 10, -3 }, { -8213, 10, -4 }, { 12561, 10, -4 }, { 11815, 10, -4 }, { 2014, 10, -3 }, { 21576, 10, -4 }, { 29285, 10, -4 }, { 29821, 10, -4 }, { 19893, 10, -4 }, { 4323, 10, -4 }, { 36101, 10, -4 }, { 877, 10, -4 }, { 1223, 10, -4 }, { -5666, 10, -4 }, { -8768, 10, -4 }, { -5324, 10, -4 }, { 31779, 10, -4 }, { -8676, 10, -4 }, { -5441, 10, -4 }, { -15662, 10, -4 }, { 4839, 10, -4 }, { -9132, 10, -4 }, { 11369, 10, -4 }, { 4383, 10, -4 }, { -11204, 10, -4 }, { -26783, 10, -4 }, { -44574, 10, -4 }, { -4115, 10, -3 }, { -9842, 10, -4 }, { -26244, 10, -4 }, { -22116, 10, -4 }, { -25951, 10, -4 }, { -54777, 10, -4 }, { -39277, 10, -4 }, { -27738, 10, -4 }, { -14401, 10, -4 }, { -12109, 10, -4 }, { -7173, 10, -4 }, { 5004, 10, -4 }, { 36816, 10, -4 }, { 10896, 10, -4 }, { 42579, 10, -4 }, { 3317, 10, -4 }, { 3836, 10, -4 }, { -7756, 10, -4 }, { 31297, 10, -4 }, { 41965, 10, -4 }, { 292, 10, -2 }, { -877, 10, -3 }, { 5413, 10, -4 }, { -10713, 10, -4 }, { -26187, 10, -4 }, { 1048, 10, -3 }, { 21882, 10, -4 }, { 9461, 10, -4 } }, z { { -17207, 10, -4 }, { 2055, 10, -3 }, { -19524, 10, -4 }, { -3769, 10, -4 }, { 3544, 10, -4 }, { 24577, 10, -4 }, { -2434, 10, -4 }, { -6314, 10, -4 }, { 16453, 10, -4 }, { 10064, 10, -4 }, { 9416, 10, -4 }, { -354, 10, -3 }, { -14531, 10, -4 }, { 21892, 10, -4 }, { 9239, 10, -4 }, { -25802, 10, -4 }, { -2217, 10, -3 }, { -1061, 10, -3 }, { -9405, 10, -4 }, { -289, 10, -4 }, { -2752, 10, -4 }, { 7702, 10, -4 }, { 6291, 10, -4 }, { 1402, 10, -4 }, { -379, 10, -3 }, { 17159, 10, -4 }, { 927, 10, -3 }, { -14344, 10, -4 }, { 11777, 10, -4 }, { 1223, 10, -4 }, { -11837, 10, -4 }, { -13272, 10, -4 }, { -186, 10, -4 }, { 34779, 10, -4 }, { -6945, 10, -4 }, { 2802, 10, -4 }, { -10717, 10, -4 }, { -971, 10, -4 }, { -7731, 10, -4 }, { 10646, 10, -4 }, { 8325, 10, -4 }, { -514, 10, -3 }, { -11893, 10, -4 }, { -1266, 10, -3 }, { -17692, 10, -4 }, { 23837, 10, -4 }, { 30639, 10, -4 }, { 8675, 10, -4 }, { 10751, 10, -4 }, { -28699, 10, -4 }, { -34614, 10, -4 }, { -13613, 10, -4 }, { -3069, 10, -3 }, { -15682, 10, -4 }, { 12369, 10, -4 }, { -16142, 10, -4 }, { 24228, 10, -4 }, { 17123, 10, -4 }, { -24572, 10, -4 }, { -20188, 10, -4 }, { -12941, 10, -4 }, { -10771, 10, -4 }, { -23381, 10, -4 }, { 44306, 10, -4 }, { 35509, 10, -4 }, { 3355, 10, -3 }, { -9304, 10, -4 }, { 821, 10, -3 }, { 1388, 10, -4 }, { -10662, 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 "041DA60E00000004" }, { 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 { 1521509, 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 { 7123, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10079526 769 18337962169003244330", "12047536 79 16630237035380090336", "12522641 33 18262242244316836828", "12539765 74 17678463176567497436", "12655387 17 18124038936182960353", "13782708 43 18408042901406358519", "15183329 4 18059581321472600961", "1577012 14 17131572590980377753", "19301679 30 18272926090564577664", "19304671 126 14418433091475180582", "19841028 212 18344150301606075719", "21344244 78 17346597461079026608", "21458453 9 11239993490629248077", "21703447 108 18413108347571516536", "23569943 247 18262234409827237715", "3418910 222 8142083200621000319", "3633792 109 17775013418605615617", "397830 11 10159702383285600459", "4066623 53 18334572408603468580", "4073 2 18124595542300341493", "45266715 3 18337113474865115578", "5223283 242 16370733586678906646", "57359948 33 17530965804418490820", "6697151 62 18130776868123840165", "9831232 110 18115311201765056399" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 74606, 10, -2 }, { 2456, 10, -2 }, { 501, 10, -2 }, { 235, 10, -2 }, { 463, 10, -1 }, { 83, 10, -2 }, { 99, 10, -2 }, { 1438, 10, -2 }, { -885, 10, -2 }, { -1323, 10, -2 }, { 222, 10, -2 }, { -142, 10, -2 }, { 101, 10, -2 }, { -227, 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 { 1616314, 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 { 4094, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 4, 94, 95, 41, 53, 92, 50, 123, 57, 17, 37, 119, 69, 111, 33, 124, 130, 34, 79, 49, 107, 91, 64, 21, 97, 122, 73, 104, 121, 89, 43, 98, 11, 76, 86, 106, 42, 32, 125, 115, 127, 31, 35, 15, 8, 75, 82, 40, 39, 25, 61, 132, 99, 44, 20, 102, 62, 18, 117, 66, 131, 48, 101, 70, 74, 87, 65, 90, 19, 103, 108, 116, 55, 85, 93, 26, 23, 113, 78, 46, 126, 105, 16, 128, 88, 27, 22, 110, 68, 28, 112, 80, 13, 81, 96, 51, 100, 12, 129, 83, 1, 5, 120, 14, 10, 6, 38, 56, 118, 47, 2, 36, 133, 77, 84, 7, 71, 3, 60, 29, 72, 67, 59, 9, 24, 114, 58, 63, 109, 54, 52, 30, 45 } } } } }, 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 { "48", "1 -0.19", "10 -0.62", "11 0.27", "12 0.27", "13 0.27", "14 0.28", "15 0.28", "17 0.28", "18 0.08", "19 -0.15", "2 -0.56", "21 0.08", "22 0.31", "23 -0.15", "24 0.41", "25 0.1", "26 0.47", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.36", "30 0.08", "31 -0.15", "32 0.28", "33 0.08", "34 0.28", "35 -0.15", "36 -0.15", "37 0.19", "38 -0.15", "39 -0.15", "4 -0.36", "5 -0.17", "54 0.15", "55 0.15", "56 0.4", "57 0.15", "58 0.15", "59 0.15", "6 -0.36", "60 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.81", "70 0.15", "8 -0.6", "9 -0.62" } }, { 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 { 122, 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 { "14", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 donor", "3 8 10 24 cation", "3 9 10 26 cation", "6 18 19 20 21 22 23 rings", "6 2 7 11 12 14 15 rings", "6 25 27 28 29 30 31 rings", "6 33 35 36 37 38 39 rings", "6 9 10 20 22 24 26 rings" } } }, count { heavy-atom 39, 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 3 } } }