PC-Compounds ::= { { id { id cid 70568598 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 6, 9, 16, 18, 15, 51, 15, 6, 8, 15, 29, 7, 10, 17, 13, 14, 10, 11, 30, 19, 31, 32, 16, 22, 23, 33, 20, 34, 21, 35, 36, 37, 38, 39, 40, 20, 21, 24, 25, 41, 42, 43, 44, 45, 46, 47, 48, 26, 49, 27, 50, 28, 52, 28, 53, 54 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 8, bottom 15, 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, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -22143, 10, -4 }, { 39817, 10, -4 }, { -13394, 10, -4 }, { -28362, 10, -4 }, { -1583, 10, -3 }, { -24166, 10, -4 }, { -33582, 10, -4 }, { -1142, 10, -4 }, { -30357, 10, -4 }, { -37602, 10, -4 }, { -29875, 10, -4 }, { 57421, 10, -4 }, { 6126, 10, -4 }, { 5325, 10, -4 }, { -20182, 10, -4 }, { 45395, 10, -4 }, { -3852, 10, -3 }, { 26325, 10, -4 }, { -17885, 10, -4 }, { 19859, 10, -4 }, { 19059, 10, -4 }, { 53389, 10, -4 }, { 63946, 10, -4 }, { -5467, 10, -4 }, { -19337, 10, -4 }, { 5501, 10, -4 }, { -837, 10, -3 }, { 4049, 10, -4 }, { -18591, 10, -4 }, { -4487, 10, -3 }, { -29847, 10, -4 }, { -39099, 10, -4 }, { 64758, 10, -4 }, { 1308, 10, -4 }, { -215, 10, -4 }, { 48578, 10, -4 }, { 38141, 10, -4 }, { -30316, 10, -4 }, { -43048, 10, -4 }, { -46089, 10, -4 }, { 2518, 10, -3 }, { 24045, 10, -4 }, { 62047, 10, -4 }, { 4934, 10, -3 }, { 45787, 10, -4 }, { 67181, 10, -4 }, { 7277, 10, -3 }, { 5701, 10, -3 }, { -4209, 10, -4 }, { -28951, 10, -4 }, { -15996, 10, -4 }, { 15172, 10, -4 }, { -9497, 10, -4 }, { 12589, 10, -4 } }, y { { 605, 10, -4 }, { 14454, 10, -4 }, { 42532, 10, -4 }, { 26638, 10, -4 }, { 23639, 10, -4 }, { 11041, 10, -4 }, { 7808, 10, -4 }, { 21238, 10, -4 }, { -9399, 10, -4 }, { -5467, 10, -4 }, { -21848, 10, -4 }, { -1855, 10, -4 }, { 17884, 10, -4 }, { 22323, 10, -4 }, { 30894, 10, -4 }, { 5242, 10, -4 }, { 16394, 10, -4 }, { 16699, 10, -4 }, { -30775, 10, -4 }, { 15614, 10, -4 }, { 20053, 10, -4 }, { -9567, 10, -4 }, { -1125, 10, -3 }, { -27917, 10, -4 }, { -41802, 10, -4 }, { -36089, 10, -4 }, { -49973, 10, -4 }, { -47116, 10, -4 }, { 30767, 10, -4 }, { -11442, 10, -4 }, { -19508, 10, -4 }, { -27578, 10, -4 }, { 5729, 10, -4 }, { 16888, 10, -4 }, { 24902, 10, -4 }, { 10759, 10, -4 }, { -2456, 10, -4 }, { 19259, 10, -4 }, { 2552, 10, -3 }, { 11257, 10, -4 }, { 13285, 10, -4 }, { 20897, 10, -4 }, { -1467, 10, -3 }, { -2853, 10, -4 }, { -17128, 10, -4 }, { -5742, 10, -4 }, { -16091, 10, -4 }, { -19098, 10, -4 }, { -19356, 10, -4 }, { -44126, 10, -4 }, { 4699, 10, -3 }, { -33858, 10, -4 }, { -58557, 10, -4 }, { -53476, 10, -4 } }, z { { -48, 10, -2 }, { 4539, 10, -4 }, { -1371, 10, -3 }, { -19898, 10, -4 }, { 941, 10, -4 }, { 3668, 10, -4 }, { 13159, 10, -4 }, { 1888, 10, -4 }, { -669, 10, -4 }, { 10344, 10, -4 }, { -8462, 10, -4 }, { 1542, 10, -4 }, { -9535, 10, -4 }, { 142, 10, -2 }, { -11865, 10, -4 }, { -4741, 10, -4 }, { 24079, 10, -4 }, { 3663, 10, -4 }, { -5465, 10, -4 }, { -8648, 10, -4 }, { 15088, 10, -4 }, { 14128, 10, -4 }, { -8576, 10, -4 }, { -11139, 10, -4 }, { 2951, 10, -4 }, { -8396, 10, -4 }, { 5694, 10, -4 }, { 21, 10, -4 }, { 887, 10, -3 }, { 15666, 10, -4 }, { -19192, 10, -4 }, { -6842, 10, -4 }, { 4557, 10, -4 }, { -19224, 10, -4 }, { 23188, 10, -4 }, { -13668, 10, -4 }, { -7711, 10, -4 }, { 30741, 10, -4 }, { 20068, 10, -4 }, { 30094, 10, -4 }, { -17823, 10, -4 }, { 24705, 10, -4 }, { 18483, 10, -4 }, { 21769, 10, -4 }, { 11884, 10, -4 }, { -17471, 10, -4 }, { -4259, 10, -4 }, { -11782, 10, -4 }, { -17714, 10, -4 }, { 7451, 10, -4 }, { -22051, 10, -4 }, { -12808, 10, -4 }, { 12253, 10, -4 }, { 216, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434CA9600000001" }, { 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 { 620143, 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 { 45731, 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 { "10483366 6 18265869468424839351", "12633257 1 18059585718790988608", "12969540 37 17475509950817389065", "13122387 1 18340202990659532502", "14251757 5 18411145770707552254", "14840074 17 18261404325327896960", "14866123 147 18342182193046234531", "15001296 14 18336259154615449466", "15420108 30 17701829791479532969", "15439362 3 17326605900277296140", "15927050 60 18125997166597524269", "16120349 306 18341327812619054010", "17627616 140 18193272993009099590", "17859628 97 18341620282516551379", "17974551 9 17345483767442989185", "20764821 26 17979061700841832378", "20775530 9 17906166609576711406", "24771750 20 17328857699916856469", "3027735 51 18268688598731429229", "3298306 158 18195800765618432612", "340366 18 17611166545281358743", "3493558 16 11374874644947072899", "4435113 14 17845117137647501238", "463206 1 18337394945668178242", "5085150 59 18120909773171062746", "508706 21 18413110554725693262", "5265222 85 18337402565051385676", "56633871 153 18051703436144090459" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55275, 10, -2 }, { 951, 10, -2 }, { 672, 10, -2 }, { 161, 10, -2 }, { 1812, 10, -2 }, { 751, 10, -2 }, { -28, 10, -2 }, { 52, 10, -2 }, { -182, 10, -2 }, { -437, 10, -2 }, { 113, 10, -2 }, { -84, 10, -2 }, { -117, 10, -2 }, { 21, 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 { 1177973, 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 { 3095, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 25, 43, 81, 103, 30, 98, 69, 55, 46, 62, 97, 32, 112, 48, 49, 131, 45, 130, 67, 72, 100, 93, 89, 115, 110, 73, 18, 8, 113, 70, 27, 58, 54, 123, 59, 87, 104, 51, 57, 107, 12, 4, 96, 52, 114, 102, 106, 37, 38, 31, 65, 71, 34, 17, 39, 108, 24, 90, 122, 53, 111, 28, 47, 14, 33, 99, 76, 60, 85, 92, 88, 84, 75, 78, 105, 20, 127, 21, 124, 16, 125, 82, 11, 61, 126, 56, 109, 120, 80, 41, 42, 86, 94, 44, 128, 95, 83, 35, 63, 15, 79, 64, 91, 119, 129, 40, 121, 101, 118, 13, 19, 116, 36, 66, 50, 2, 77, 68, 29, 22, 74, 26, 23, 10, 7, 9, 117, 3, 5, 6 } } } } }, 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 -0.28", "10 -0.15", "11 0.32", "13 -0.15", "14 -0.15", "15 0.66", "16 0.28", "17 0.18", "18 0.08", "19 -0.14", "2 -0.36", "20 -0.15", "21 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.65", "30 0.15", "34 0.15", "35 0.15", "4 -0.57", "41 0.15", "42 0.15", "49 0.15", "5 0.38", "50 0.15", "51 0.5", "52 0.15", "53 0.15", "54 0.15", "6 -0.04", "7 -0.18", "8 -0.14", "9 -0.04" } }, { 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 { 8, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 12 22 23 hydrophobe", "3 3 4 15 anion", "5 1 6 7 9 10 rings", "6 19 24 25 26 27 28 rings", "6 8 13 14 18 20 21 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 1 } } }