PC-Compounds ::= { { id { id cid 68780651 }, 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, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84 }, element { o, o, o, o, o, n, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 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, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 31, 31, 32, 32, 33, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41 }, aid2 { 27, 28, 26, 35, 30, 39, 33, 40, 34, 41, 14, 15, 16, 11, 18, 53, 19, 23, 24, 18, 19, 18, 25, 12, 13, 42, 14, 43, 44, 15, 45, 46, 47, 48, 49, 50, 17, 51, 52, 20, 21, 22, 26, 54, 29, 55, 25, 31, 27, 56, 57, 28, 58, 59, 32, 30, 60, 61, 62, 63, 30, 64, 33, 65, 34, 66, 34, 36, 67, 68, 37, 38, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, double, 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, 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, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84 }, conformers { { x { { 42124, 10, -4 }, { -6307, 10, -3 }, { -81512, 10, -4 }, { 73713, 10, -4 }, { 66544, 10, -4 }, { -27365, 10, -4 }, { 92, 10, -2 }, { 37439, 10, -4 }, { 23161, 10, -4 }, { 27942, 10, -4 }, { 2, 10, -2 }, { -8957, 10, -4 }, { -811, 10, -3 }, { -19545, 10, -4 }, { -18722, 10, -4 }, { -37781, 10, -4 }, { -49403, 10, -4 }, { 20599, 10, -4 }, { 34355, 10, -4 }, { -50916, 10, -4 }, { -58663, 10, -4 }, { 42794, 10, -4 }, { 28009, 10, -4 }, { 45816, 10, -4 }, { 39056, 10, -4 }, { -61689, 10, -4 }, { 35297, 10, -4 }, { 52156, 10, -4 }, { -69435, 10, -4 }, { -70949, 10, -4 }, { 54437, 10, -4 }, { 47256, 10, -4 }, { 62446, 10, -4 }, { 58849, 10, -4 }, { -52414, 10, -4 }, { -57903, 10, -4 }, { -46504, 10, -4 }, { -68086, 10, -4 }, { -90519, 10, -4 }, { 76663, 10, -4 }, { 63492, 10, -4 }, { 6044, 10, -4 }, { -3242, 10, -4 }, { -14062, 10, -4 }, { -13119, 10, -4 }, { -1613, 10, -4 }, { -14722, 10, -4 }, { -25997, 10, -4 }, { -2475, 10, -3 }, { -13957, 10, -4 }, { -41844, 10, -4 }, { -33786, 10, -4 }, { 7034, 10, -4 }, { -4374, 10, -3 }, { -57583, 10, -4 }, { 20043, 10, -4 }, { 23415, 10, -4 }, { 53713, 10, -4 }, { 39502, 10, -4 }, { 28107, 10, -4 }, { 42481, 10, -4 }, { 59439, 10, -4 }, { 57448, 10, -4 }, { -76226, 10, -4 }, { 5684, 10, -3 }, { 446, 10, -2 }, { -45277, 10, -4 }, { -47144, 10, -4 }, { -63113, 10, -4 }, { -41081, 10, -4 }, { -50326, 10, -4 }, { -39352, 10, -4 }, { -63665, 10, -4 }, { -76769, 10, -4 }, { -71742, 10, -4 }, { -95554, 10, -4 }, { -85573, 10, -4 }, { -98291, 10, -4 }, { 85959, 10, -4 }, { 78536, 10, -4 }, { 68946, 10, -4 }, { 70522, 10, -4 }, { 64595, 10, -4 }, { 53325, 10, -4 } }, y { { 25729, 10, -4 }, { 13944, 10, -4 }, { 8005, 10, -4 }, { 12071, 10, -4 }, { -6528, 10, -4 }, { -25143, 10, -4 }, { -24042, 10, -4 }, { 8833, 10, -4 }, { -7654, 10, -4 }, { -18399, 10, -4 }, { -23096, 10, -4 }, { -10935, 10, -4 }, { -35886, 10, -4 }, { -12942, 10, -4 }, { -37017, 10, -4 }, { -2662, 10, -3 }, { -17381, 10, -4 }, { -16345, 10, -4 }, { -366, 10, -4 }, { -5839, 10, -4 }, { -20367, 10, -4 }, { -1518, 10, -4 }, { 19604, 10, -4 }, { 4313, 10, -4 }, { -10956, 10, -4 }, { 2716, 10, -4 }, { 30826, 10, -4 }, { 16352, 10, -4 }, { -11811, 10, -4 }, { -271, 10, -4 }, { 6209, 10, -4 }, { -12395, 10, -4 }, { 4565, 10, -4 }, { -4748, 10, -4 }, { 23415, 10, -4 }, { 37548, 10, -4 }, { 47706, 10, -4 }, { 41267, 10, -4 }, { 423, 10, -3 }, { 21387, 10, -4 }, { 1538, 10, -4 }, { -22133, 10, -4 }, { -184, 10, -3 }, { -9158, 10, -4 }, { -35964, 10, -4 }, { -44718, 10, -4 }, { -1321, 10, -3 }, { -409, 10, -3 }, { -45936, 10, -4 }, { -38615, 10, -4 }, { -36833, 10, -4 }, { -25282, 10, -4 }, { -30366, 10, -4 }, { -3568, 10, -4 }, { -29333, 10, -4 }, { 15559, 10, -4 }, { 23587, 10, -4 }, { -2473, 10, -4 }, { -1149, 10, -4 }, { 38334, 10, -4 }, { 35864, 10, -4 }, { 21309, 10, -4 }, { 13137, 10, -4 }, { -14764, 10, -4 }, { 13396, 10, -4 }, { -19647, 10, -4 }, { 20942, 10, -4 }, { 22903, 10, -4 }, { 3784, 10, -3 }, { 47862, 10, -4 }, { 57795, 10, -4 }, { 45313, 10, -4 }, { 40666, 10, -4 }, { 34609, 10, -4 }, { 51486, 10, -4 }, { -5231, 10, -4 }, { 4096, 10, -4 }, { 1193, 10, -3 }, { 26465, 10, -4 }, { 16339, 10, -4 }, { 2912, 10, -3 }, { -988, 10, -4 }, { 1216, 10, -3 }, { -484, 10, -4 } }, z { { 41698, 10, -4 }, { -16559, 10, -4 }, { 337, 10, -3 }, { -15569, 10, -4 }, { -34922, 10, -4 }, { 4073, 10, -4 }, { 2779, 10, -4 }, { 19732, 10, -4 }, { 1134, 10, -3 }, { -9692, 10, -4 }, { 14112, 10, -4 }, { 12578, 10, -4 }, { 15331, 10, -4 }, { 1687, 10, -4 }, { 4339, 10, -4 }, { -6089, 10, -4 }, { -3591, 10, -4 }, { 143, 10, -3 }, { 9658, 10, -4 }, { -11276, 10, -4 }, { 6404, 10, -4 }, { -1352, 10, -4 }, { 22939, 10, -4 }, { 30926, 10, -4 }, { -11057, 10, -4 }, { -8969, 10, -4 }, { 30249, 10, -4 }, { 378, 10, -2 }, { 8714, 10, -4 }, { 1027, 10, -4 }, { -2885, 10, -4 }, { -22223, 10, -4 }, { -14142, 10, -4 }, { -2382, 10, -3 }, { -16113, 10, -4 }, { -18256, 10, -4 }, { -18526, 10, -4 }, { -7458, 10, -4 }, { 13767, 10, -4 }, { -5172, 10, -4 }, { -46281, 10, -4 }, { 23352, 10, -4 }, { 10401, 10, -4 }, { 2214, 10, -3 }, { 25103, 10, -4 }, { 15034, 10, -4 }, { -8172, 10, -4 }, { 188, 10, -3 }, { 6456, 10, -4 }, { -5417, 10, -4 }, { -5939, 10, -4 }, { -16236, 10, -4 }, { -4835, 10, -4 }, { -19122, 10, -4 }, { 12453, 10, -4 }, { 29303, 10, -4 }, { 13819, 10, -4 }, { 275, 10, -2 }, { 3804, 10, -3 }, { 33674, 10, -4 }, { 23668, 10, -4 }, { 31267, 10, -4 }, { 46826, 10, -4 }, { 16637, 10, -4 }, { 4862, 10, -4 }, { -29901, 10, -4 }, { -2406, 10, -3 }, { -6487, 10, -4 }, { -2791, 10, -3 }, { -901, 10, -3 }, { -20409, 10, -4 }, { -26466, 10, -4 }, { 2545, 10, -4 }, { -7742, 10, -4 }, { -8933, 10, -4 }, { 11507, 10, -4 }, { 23539, 10, -4 }, { 14246, 10, -4 }, { -7948, 10, -4 }, { 4368, 10, -4 }, { -437, 10, -3 }, { -54266, 10, -4 }, { -43877, 10, -4 }, { -49798, 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 "0419826B00000001" }, { 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 { 1591237, 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 { 71089, 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 { "1200032 147 17022910064457661962", "12664476 115 18342457045784144217", "13782708 43 11242510199509198979", "15082195 135 17131558318661706914", "15183329 4 17346324778196302047", "15328684 2 17240473698473159633", "16990350 14 17972025956232476211", "19053607 189 17969213444069360997", "19304671 126 17846775222108104939", "21033648 29 18339073912297543114", "3178227 256 13262944279399992420", "3918712 181 18040988528070009653", "44249763 50 18199730579570363755", "48014 12 17967820414645725701", "58902169 19 15841008701290597155", "5911458 16 17168437033357061799", "6677587 24 16986561343687757480" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 78951, 10, -2 }, { 2624, 10, -2 }, { 472, 10, -2 }, { 388, 10, -2 }, { 2061, 10, -2 }, { 336, 10, -2 }, { -1, 10, 0 }, { 1657, 10, -2 }, { 887, 10, -2 }, { 906, 10, -2 }, { 14, 10, -2 }, { -1205, 10, -2 }, { 281, 10, -2 }, { 524, 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 { 1676395, 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 { 4399, 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, 23, 10, 74, 35, 45, 49, 72, 42, 40, 88, 64, 87, 39, 30, 86, 61, 55, 69, 46, 79, 82, 19, 66, 60, 31, 28, 62, 53, 41, 58, 24, 48, 44, 78, 84, 89, 54, 32, 77, 16, 21, 38, 80, 57, 68, 27, 34, 29, 52, 76, 12, 65, 26, 17, 8, 75, 73, 22, 33, 81, 83, 13, 3, 15, 11, 14, 50, 6, 56, 47, 18, 70, 51, 85, 43, 25, 2, 4, 9, 7, 5, 63, 36, 67, 71, 20, 37, 59 } } } } }, 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 { "41", "1 -0.56", "10 -0.62", "11 0.37", "14 0.27", "15 0.27", "16 0.41", "17 -0.14", "18 0.72", "19 0.41", "2 -0.36", "20 -0.15", "21 -0.15", "23 0.37", "24 0.37", "25 0.31", "26 0.08", "27 0.28", "28 0.28", "29 -0.15", "3 -0.36", "30 0.08", "31 -0.15", "32 -0.15", "33 0.08", "34 0.08", "35 0.28", "39 0.28", "4 -0.36", "40 0.28", "41 0.28", "5 -0.36", "53 0.4", "54 0.15", "55 0.15", "6 -0.81", "64 0.15", "65 0.15", "66 0.15", "7 -0.87", "8 -0.84", "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 { 134, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "3 36 37 38 hydrophobe", "4 7 9 10 18 cation", "6 1 8 23 24 27 28 rings", "6 17 20 21 26 29 30 rings", "6 22 25 31 32 33 34 rings", "6 6 11 12 13 14 15 rings", "6 9 10 18 19 22 25 rings" } } }, count { heavy-atom 41, 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 4 } } }