PC-Compounds ::= { { id { id cid 70535386 }, 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 }, element { s, o, o, o, o, o, o, 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, 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, 3, 3, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35 }, aid2 { 10, 11, 14, 17, 47, 17, 20, 22, 18, 22, 10, 12, 14, 13, 18, 45, 13, 36, 12, 15, 16, 17, 37, 14, 38, 39, 40, 41, 42, 43, 44, 19, 22, 25, 46, 21, 24, 48, 23, 49, 50, 26, 51, 52, 26, 27, 29, 30, 28, 31, 53, 32, 54, 33, 55, 34, 56, 32, 57, 58, 35, 59, 35, 60, 61 }, order { single, single, double, single, single, double, single, single, 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, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 8, bottom 13, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 8, top 17, bottom 11, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 9, top 10, bottom 14, below 38, parity any, type tetrahedral }, tetrahedral { center 19, above 18, top 22, bottom 25, below 46, parity any, type tetrahedral }, tetrahedral { center 20, above 5, top 21, bottom 24, below 48, parity clockwise, 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, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -2402, 10, -3 }, { -21634, 10, -4 }, { -6076, 10, -3 }, { -45686, 10, -4 }, { 16598, 10, -4 }, { 16842, 10, -4 }, { 35159, 10, -4 }, { -26518, 10, -4 }, { 5, 10, -1 }, { -16259, 10, -4 }, { -40954, 10, -4 }, { -40226, 10, -4 }, { -725, 10, -3 }, { -19068, 10, -4 }, { -5138, 10, -3 }, { -43376, 10, -4 }, { -48855, 10, -4 }, { 16222, 10, -4 }, { 27917, 10, -4 }, { 15078, 10, -4 }, { 21909, 10, -4 }, { 2717, 10, -3 }, { 13852, 10, -4 }, { 838, 10, -4 }, { 41014, 10, -4 }, { 177, 10, -4 }, { -10633, 10, -4 }, { -11936, 10, -4 }, { 47066, 10, -4 }, { 4699, 10, -3 }, { -22906, 10, -4 }, { -23552, 10, -4 }, { 59095, 10, -4 }, { 59018, 10, -4 }, { 6507, 10, -3 }, { -13042, 10, -4 }, { -42571, 10, -4 }, { -5189, 10, -4 }, { -51434, 10, -4 }, { -6144, 10, -3 }, { -496, 10, -2 }, { -42708, 10, -4 }, { -36193, 10, -4 }, { -53409, 10, -4 }, { 5507, 10, -4 }, { 27352, 10, -4 }, { -66573, 10, -4 }, { 18533, 10, -4 }, { 21676, 10, -4 }, { 32469, 10, -4 }, { 14216, 10, -4 }, { 17371, 10, -4 }, { -1017, 10, -3 }, { -12449, 10, -4 }, { 425, 10, -2 }, { 42413, 10, -4 }, { -32048, 10, -4 }, { -3319, 10, -3 }, { 63804, 10, -4 }, { 63654, 10, -4 }, { 74431, 10, -4 } }, y { { 19926, 10, -4 }, { 30192, 10, -4 }, { 14222, 10, -4 }, { -2835, 10, -4 }, { -119, 10, -2 }, { 15232, 10, -4 }, { -12793, 10, -4 }, { 15043, 10, -4 }, { 17042, 10, -4 }, { 13038, 10, -4 }, { 15011, 10, -4 }, { 17321, 10, -4 }, { 22487, 10, -4 }, { 23558, 10, -4 }, { 24106, 10, -4 }, { 429, 10, -4 }, { 8316, 10, -4 }, { 13812, 10, -4 }, { 8477, 10, -4 }, { -25903, 10, -4 }, { -33204, 10, -4 }, { -6508, 10, -4 }, { -46041, 10, -4 }, { -30206, 10, -4 }, { 12591, 10, -4 }, { -41684, 10, -4 }, { -24646, 10, -4 }, { -47808, 10, -4 }, { 24655, 10, -4 }, { 43, 10, -2 }, { -30684, 10, -4 }, { -42181, 10, -4 }, { 28429, 10, -4 }, { 8073, 10, -4 }, { 20137, 10, -4 }, { 2609, 10, -4 }, { 27744, 10, -4 }, { 32145, 10, -4 }, { 23013, 10, -4 }, { 21639, 10, -4 }, { 34674, 10, -4 }, { -821, 10, -4 }, { -6454, 10, -4 }, { -2861, 10, -4 }, { 15423, 10, -4 }, { 13107, 10, -4 }, { 8463, 10, -4 }, { -29761, 10, -4 }, { -26914, 10, -4 }, { -35264, 10, -4 }, { -49055, 10, -4 }, { -54203, 10, -4 }, { -15834, 10, -4 }, { -56756, 10, -4 }, { 31212, 10, -4 }, { -5077, 10, -4 }, { -26526, 10, -4 }, { -46773, 10, -4 }, { 37826, 10, -4 }, { 1635, 10, -4 }, { 23078, 10, -4 } }, z { { 21061, 10, -4 }, { -21718, 10, -4 }, { -11115, 10, -4 }, { -12308, 10, -4 }, { -4311, 10, -4 }, { 11971, 10, -4 }, { -17928, 10, -4 }, { -4291, 10, -4 }, { -7879, 10, -4 }, { 5987, 10, -4 }, { 15055, 10, -4 }, { -192, 10, -4 }, { -2084, 10, -4 }, { -11927, 10, -4 }, { 21583, 10, -4 }, { 19178, 10, -4 }, { -8444, 10, -4 }, { -231, 10, -4 }, { -8511, 10, -4 }, { -5505, 10, -4 }, { 6175, 10, -4 }, { -111, 10, -2 }, { 8594, 10, -4 }, { -3667, 10, -4 }, { -2009, 10, -4 }, { 4342, 10, -4 }, { -9093, 10, -4 }, { 7085, 10, -4 }, { -5529, 10, -4 }, { 7484, 10, -4 }, { -6268, 10, -4 }, { 176, 10, -3 }, { 443, 10, -4 }, { 13456, 10, -4 }, { 9935, 10, -4 }, { 6706, 10, -4 }, { -2761, 10, -4 }, { 2714, 10, -4 }, { 32491, 10, -4 }, { 18003, 10, -4 }, { 19277, 10, -4 }, { 30053, 10, -4 }, { 14587, 10, -4 }, { 16236, 10, -4 }, { -1791, 10, -3 }, { -18464, 10, -4 }, { -16525, 10, -4 }, { -15186, 10, -4 }, { 1519, 10, -3 }, { 4131, 10, -4 }, { 19099, 10, -4 }, { 2203, 10, -4 }, { -15403, 10, -4 }, { 13195, 10, -4 }, { -12895, 10, -4 }, { 10512, 10, -4 }, { -10397, 10, -4 }, { 3787, 10, -4 }, { -2293, 10, -4 }, { 20873, 10, -4 }, { 14592, 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 "043448DA00000001" }, { 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 { 959625, 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 { 7492, 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 { "10032420 55 17846486024722680673", "10074138 170 18121198026017461120", "10190206 1 17106805228445908420", "11135609 187 18411413987273324105", "11136131 41 18187916240793196218", "11227688 84 17258495544076508599", "11456790 92 17686065298514606627", "12107183 9 18263065696705274506", "12156800 1 17981572126189800227", "12293681 4 17832993020016734722", "12522641 33 18335691729701627549", "12597179 24 18272373092329462126", "12788726 201 17978800339418066778", "1361 2 18335981996017580677", "140371 6 17832997422389413766", "14068700 675 17840299257624042911", "14725015 67 17905881836076108715", "15200665 1 18267856370875473257", "15351339 4 18266721628333335019", "16112460 7 18342459214521004818", "16120349 306 18341055125313813363", "17138139 8 17843657054566153255", "20511986 3 17845644842761907829", "20587220 17 17554649156438072841", "20642791 13 18199474444225421262", "20764821 26 18409452474717457507", "21796203 349 17546761177677946354", "24893992 56 17903348557708702895", "3052486 1 18263089975601218310", "469060 322 18117006670322995139", "5171179 24 17197400536164851344", "563151 248 18187353330305948314", "653340 110 18269280230181398122", "66674814 147 18119225489251347175", "7399639 24 18261963929259883565", "9961470 85 18410005520988224754" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67896, 10, -2 }, { 1248, 10, -2 }, { 635, 10, -2 }, { 171, 10, -2 }, { 785, 10, -2 }, { 956, 10, -2 }, { -29, 10, -2 }, { -1327, 10, -2 }, { -264, 10, -2 }, { -159, 10, -2 }, { -83, 10, -2 }, { -143, 10, -2 }, { -101, 10, -2 }, { -2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1465473, 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 { 3751, 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, 196, 182, 83, 121, 90, 103, 153, 195, 235, 16, 107, 186, 74, 185, 145, 76, 89, 148, 222, 15, 37, 210, 87, 2, 205, 43, 21, 39, 125, 94, 47, 58, 155, 253, 218, 189, 202, 88, 134, 149, 223, 212, 168, 201, 45, 95, 106, 104, 115, 79, 50, 119, 113, 55, 171, 208, 179, 139, 204, 71, 27, 4, 150, 38, 236, 33, 169, 225, 81, 78, 178, 157, 23, 41, 240, 159, 20, 243, 80, 128, 133, 68, 99, 249, 108, 188, 62, 54, 241, 36, 63, 238, 5, 46, 67, 136, 26, 166, 109, 127, 245, 75, 217, 84, 53, 19, 59, 215, 144, 25, 209, 17, 132, 220, 102, 56, 206, 9, 162, 187, 51, 233, 100, 85, 184, 250, 117, 86, 126, 156, 230, 158, 35, 110, 237, 124, 44, 183, 52, 141, 29, 193, 129, 203, 163, 31, 28, 49, 242, 120, 123, 112, 91, 69, 72, 34, 142, 42, 82, 239, 130, 221, 190, 7, 10, 140, 12, 192, 137, 248, 131, 118, 227, 164, 200, 116, 207, 181, 244, 198, 48, 146, 154, 11, 199, 98, 3, 57, 105, 14, 143, 165, 228, 114, 40, 18, 70, 73, 151, 177, 161, 152, 214, 111, 65, 197, 252, 229, 13, 60, 147, 6, 174, 138, 234, 66, 22, 97, 194, 231, 173, 30, 247, 167, 101, 61, 160, 180, 172, 64, 219, 8, 226, 96, 213, 92, 24, 93, 122, 176, 170, 191, 77, 251, 32, 175, 224, 135, 211, 216, 232, 246 } } } } }, 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 { "43", "1 -0.45", "10 0.44", "11 0.23", "12 0.36", "13 0.28", "14 0.58", "17 0.66", "18 0.57", "19 0.27", "2 -0.57", "20 0.42", "22 0.66", "23 0.14", "24 -0.14", "25 -0.14", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "4 -0.57", "45 0.37", "47 0.5", "5 -0.43", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "7 -0.57", "8 -0.59", "9 -0.65" } }, { 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 { 94, 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 19 anion", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "3 11 15 16 hydrophobe", "3 3 4 17 anion", "4 8 10 13 14 rings", "5 20 21 23 24 26 rings", "6 24 26 27 28 31 32 rings", "6 25 29 30 33 34 35 rings", "7 1 8 10 11 12 13 14 rings" } } }, count { heavy-atom 35, atom-chiral 5, atom-chiral-def 3, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }