PC-Compounds ::= { { id { id cid 69771587 }, 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 { p, o, o, o, o, o, 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, 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, 2, 3, 4, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 33, 34 }, aid2 { 2, 3, 5, 11, 55, 56, 15, 22, 10, 11, 39, 15, 19, 52, 22, 33, 59, 12, 15, 35, 14, 36, 13, 37, 38, 17, 18, 40, 16, 41, 42, 20, 43, 44, 45, 46, 47, 48, 49, 50, 21, 22, 51, 24, 25, 23, 53, 54, 28, 29, 26, 57, 27, 58, 30, 60, 30, 61, 31, 62, 32, 63, 64, 34, 65, 34, 66, 67, 68, 69, 70 }, order { single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 12, bottom 15, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 7, bottom 14, below 36, parity any, type tetrahedral }, tetrahedral { center 19, above 8, top 21, bottom 22, below 51, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { -11498, 10, -4 }, { -11288, 10, -4 }, { 2435, 10, -4 }, { 26093, 10, -4 }, { -23662, 10, -4 }, { 41488, 10, -4 }, { -2861, 10, -4 }, { 20853, 10, -4 }, { 55999, 10, -4 }, { 5518, 10, -4 }, { -8619, 10, -4 }, { 7537, 10, -4 }, { -5372, 10, -4 }, { -21284, 10, -4 }, { 1863, 10, -3 }, { -28573, 10, -4 }, { -115, 10, -2 }, { -2946, 10, -4 }, { 32449, 10, -4 }, { -41206, 10, -4 }, { 29646, 10, -4 }, { 43573, 10, -4 }, { 22253, 10, -4 }, { -4067, 10, -3 }, { -53419, 10, -4 }, { -52347, 10, -4 }, { -65098, 10, -4 }, { 29366, 10, -4 }, { 8306, 10, -4 }, { -64562, 10, -4 }, { 22531, 10, -4 }, { 1471, 10, -4 }, { 68174, 10, -4 }, { 8584, 10, -4 }, { 939, 10, -4 }, { -1397, 10, -4 }, { 14888, 10, -4 }, { 12093, 10, -4 }, { -10356, 10, -4 }, { -12706, 10, -4 }, { -18772, 10, -4 }, { -28312, 10, -4 }, { -21795, 10, -4 }, { -31083, 10, -4 }, { -4171, 10, -4 }, { -19876, 10, -4 }, { -15524, 10, -4 }, { 4072, 10, -4 }, { -12293, 10, -4 }, { 1245, 10, -4 }, { 35503, 10, -4 }, { 14424, 10, -4 }, { 39084, 10, -4 }, { 24014, 10, -4 }, { -1303, 10, -3 }, { 3138, 10, -4 }, { -3121, 10, -3 }, { -53958, 10, -4 }, { 56794, 10, -4 }, { -51929, 10, -4 }, { -74606, 10, -4 }, { 40233, 10, -4 }, { 2654, 10, -4 }, { -73653, 10, -4 }, { 28068, 10, -4 }, { -9384, 10, -4 }, { 65998, 10, -4 }, { 7399, 10, -3 }, { 73833, 10, -4 }, { 326, 10, -3 } }, y { { 146, 10, -4 }, { -16042, 10, -4 }, { 3865, 10, -4 }, { 15802, 10, -4 }, { 6428, 10, -4 }, { 12349, 10, -4 }, { 17612, 10, -4 }, { 5092, 10, -4 }, { 1706, 10, -4 }, { 21726, 10, -4 }, { 4314, 10, -4 }, { 36963, 10, -4 }, { 45161, 10, -4 }, { 4847, 10, -4 }, { 14116, 10, -4 }, { -8574, 10, -4 }, { 41691, 10, -4 }, { 60235, 10, -4 }, { -3514, 10, -4 }, { -7877, 10, -4 }, { -16522, 10, -4 }, { 4343, 10, -4 }, { -26691, 10, -4 }, { -99, 10, -2 }, { -5208, 10, -4 }, { -9258, 10, -4 }, { -4566, 10, -4 }, { -35904, 10, -4 }, { -26878, 10, -4 }, { -659, 10, -3 }, { -45304, 10, -4 }, { -36276, 10, -4 }, { 8195, 10, -4 }, { -4549, 10, -3 }, { 18987, 10, -4 }, { -2848, 10, -4 }, { 39658, 10, -4 }, { 3994, 10, -3 }, { 2427, 10, -3 }, { 42779, 10, -4 }, { 8503, 10, -4 }, { 12131, 10, -4 }, { -159, 10, -2 }, { -12597, 10, -4 }, { 42691, 10, -4 }, { 48385, 10, -4 }, { 31534, 10, -4 }, { 63558, 10, -4 }, { 65797, 10, -4 }, { 62913, 10, -4 }, { -5697, 10, -4 }, { 4836, 10, -4 }, { -21031, 10, -4 }, { -14518, 10, -4 }, { -20649, 10, -4 }, { 2783, 10, -4 }, { -11966, 10, -4 }, { -3591, 10, -4 }, { -5315, 10, -4 }, { -10829, 10, -4 }, { -2483, 10, -4 }, { -35841, 10, -4 }, { -19777, 10, -4 }, { -6087, 10, -4 }, { -52473, 10, -4 }, { -36465, 10, -4 }, { 17181, 10, -4 }, { 10812, 10, -4 }, { 1119, 10, -4 }, { -52807, 10, -4 } }, z { { 28724, 10, -4 }, { 29021, 10, -4 }, { 36024, 10, -4 }, { 13308, 10, -4 }, { 34867, 10, -4 }, { -2311, 10, -3 }, { 13349, 10, -4 }, { -6613, 10, -4 }, { -843, 10, -3 }, { 2056, 10, -4 }, { 11445, 10, -4 }, { 226, 10, -3 }, { 134, 10, -4 }, { 2769, 10, -4 }, { 3681, 10, -4 }, { 1273, 10, -4 }, { -13464, 10, -4 }, { 99, 10, -3 }, { -7166, 10, -4 }, { -6947, 10, -4 }, { -14779, 10, -4 }, { -14019, 10, -4 }, { -6429, 10, -4 }, { -20737, 10, -4 }, { -759, 10, -4 }, { -2834, 10, -3 }, { -8361, 10, -4 }, { 1259, 10, -4 }, { -6403, 10, -4 }, { -22152, 10, -4 }, { 8973, 10, -4 }, { 1311, 10, -4 }, { -12734, 10, -4 }, { 9, 10, -1 }, { -7488, 10, -4 }, { 7462, 10, -4 }, { -5446, 10, -4 }, { 11806, 10, -4 }, { 15047, 10, -4 }, { 791, 10, -3 }, { -7255, 10, -4 }, { 7033, 10, -4 }, { -325, 10, -3 }, { 1116, 10, -3 }, { -21542, 10, -4 }, { -15732, 10, -4 }, { -1366, 10, -3 }, { -6735, 10, -4 }, { -284, 10, -4 }, { 10746, 10, -4 }, { 3148, 10, -4 }, { -14473, 10, -4 }, { -18136, 10, -4 }, { -23995, 10, -4 }, { 37503, 10, -4 }, { 45747, 10, -4 }, { -25672, 10, -4 }, { 9974, 10, -4 }, { -1135, 10, -4 }, { -39078, 10, -4 }, { -3544, 10, -4 }, { 1341, 10, -4 }, { -12379, 10, -4 }, { -28072, 10, -4 }, { 14965, 10, -4 }, { 1328, 10, -4 }, { -18555, 10, -4 }, { -3863, 10, -4 }, { -18842, 10, -4 }, { 15005, 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 "0428A14300000001" }, { 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 { 350526, 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 { 66009, 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 { "10930396 42 18195220404849353880", "11445158 3 17393933777580952993", "11578080 2 17699827558555531544", "12156800 1 16087803801593019562", "12788726 201 18260545589266703856", "1361 2 18266735960169385205", "13636023 20 18342444916511891583", "13911987 19 18044682964316398692", "14068700 675 17418096541738298456", "14931854 50 18343868809523225918", "15439362 3 17980758560763804405", "15664445 248 18339344358183145001", "15950262 2 15575005030119463686", "17138139 8 17988921214528122638", "17492 54 18411703205363990982", "2132832 1 18046335332434948982", "21857420 4 17253940379614237269", "3388396 114 18337963302958966966", "4066623 53 17903042601106032725", "463206 1 18411698802985602599", "66674814 147 18270402805435127458" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 65926, 10, -2 }, { 1148, 10, -2 }, { 659, 10, -2 }, { 283, 10, -2 }, { 703, 10, -2 }, { 48, 10, -1 }, { -21, 10, -1 }, { -374, 10, -2 }, { 1097, 10, -2 }, { -346, 10, -2 }, { -69, 10, -2 }, { 191, 10, -2 }, { -2, 10, -1 }, { -159, 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 { 1330147, 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 { 3868, 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, 21, 196, 31, 69, 211, 163, 152, 22, 110, 116, 177, 51, 142, 25, 218, 178, 220, 144, 171, 128, 82, 207, 151, 214, 216, 195, 138, 81, 137, 197, 85, 199, 98, 75, 189, 76, 222, 17, 60, 183, 70, 29, 157, 175, 34, 164, 173, 104, 205, 153, 80, 114, 40, 213, 168, 146, 6, 149, 221, 166, 62, 145, 79, 139, 187, 169, 78, 4, 224, 41, 36, 186, 18, 8, 124, 87, 118, 56, 103, 172, 223, 161, 159, 180, 134, 208, 59, 26, 170, 198, 95, 132, 162, 93, 156, 73, 115, 102, 16, 67, 192, 190, 24, 141, 71, 204, 92, 43, 105, 15, 107, 212, 117, 42, 57, 108, 10, 126, 9, 101, 184, 5, 125, 136, 215, 27, 130, 45, 131, 112, 120, 86, 210, 129, 30, 154, 219, 201, 97, 155, 127, 181, 194, 38, 3, 54, 193, 44, 158, 135, 83, 122, 19, 123, 12, 143, 11, 133, 39, 185, 111, 58, 53, 148, 61, 68, 84, 64, 88, 77, 49, 217, 174, 165, 160, 121, 72, 99, 150, 147, 46, 74, 191, 33, 91, 179, 90, 66, 206, 52, 32, 14, 119, 2, 50, 176, 28, 202, 140, 37, 100, 20, 35, 188, 94, 55, 23, 167, 209, 47, 113, 63, 109, 106, 65, 13, 89, 203, 182, 200, 96, 48, 7 } } } } }, 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 { "44", "1 1.24", "10 0.33", "11 0.27", "15 0.57", "16 0.14", "19 0.36", "2 -0.77", "20 -0.14", "21 0.14", "22 0.57", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.77", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.3", "34 -0.15", "39 0.36", "4 -0.57", "5 -0.7", "52 0.37", "55 0.5", "56 0.5", "57 0.15", "58 0.15", "59 0.37", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.9", "70 0.15", "8 -0.73", "9 -0.73" } }, { 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 { 15, 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 { "13", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 8 donor", "1 9 donor", "3 13 17 18 hydrophobe", "4 1 2 3 5 anion", "6 20 24 25 26 27 30 rings", "6 23 28 29 31 32 34 rings" } } }, count { heavy-atom 34, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }