PC-Compounds ::= { { id { id cid 54703376 }, 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 }, 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, 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, 2, 3, 4, 5, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29 }, aid2 { 5, 6, 7, 24, 13, 44, 14, 17, 47, 10, 14, 18, 19, 21, 38, 11, 15, 13, 16, 13, 14, 17, 20, 30, 22, 31, 23, 32, 33, 34, 24, 25, 22, 35, 23, 27, 36, 37, 26, 28, 39, 29, 40, 41, 42, 43, 29, 45, 46 }, order { single, double, double, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 21, ltop 9, lbottom 27, right 23, rtop 17, rbottom 37, parity any, type planar } }, 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 }, conformers { { x { { -54914, 10, -4 }, { 14415, 10, -4 }, { 25942, 10, -4 }, { 8006, 10, -4 }, { -48267, 10, -4 }, { -66092, 10, -4 }, { -568, 10, -2 }, { 40186, 10, -4 }, { -28632, 10, -4 }, { 4314, 10, -3 }, { 34322, 10, -4 }, { 1946, 10, -3 }, { 22201, 10, -4 }, { 2877, 10, -3 }, { 54681, 10, -4 }, { 37262, 10, -4 }, { 7262, 10, -4 }, { 49434, 10, -4 }, { -30926, 10, -4 }, { 57444, 10, -4 }, { -16667, 10, -4 }, { 48734, 10, -4 }, { -5445, 10, -4 }, { -426, 10, -2 }, { -2131, 10, -3 }, { -44658, 10, -4 }, { -16539, 10, -4 }, { -23367, 10, -4 }, { -35041, 10, -4 }, { 618, 10, -2 }, { 30689, 10, -4 }, { 50111, 10, -4 }, { 59262, 10, -4 }, { 46023, 10, -4 }, { 66394, 10, -4 }, { 50815, 10, -4 }, { -5188, 10, -4 }, { -36817, 10, -4 }, { -12271, 10, -4 }, { -53619, 10, -4 }, { -774, 10, -3 }, { -25181, 10, -4 }, { -1709, 10, -3 }, { 20181, 10, -4 }, { -15919, 10, -4 }, { -36646, 10, -4 }, { -53791, 10, -4 } }, y { { -3407, 10, -4 }, { 6623, 10, -4 }, { -2795, 10, -3 }, { -3013, 10, -3 }, { -13796, 10, -4 }, { 306, 10, -3 }, { -10434, 10, -4 }, { -9749, 10, -4 }, { -7089, 10, -4 }, { 283, 10, -3 }, { 8031, 10, -4 }, { -11328, 10, -4 }, { 489, 10, -4 }, { -17079, 10, -4 }, { 10153, 10, -4 }, { 2043, 10, -3 }, { -18865, 10, -4 }, { -15115, 10, -4 }, { 574, 10, -3 }, { 2242, 10, -3 }, { -13431, 10, -4 }, { 27563, 10, -4 }, { -11604, 10, -4 }, { 8728, 10, -4 }, { 15629, 10, -4 }, { 21603, 10, -4 }, { -23322, 10, -4 }, { 28506, 10, -4 }, { 31493, 10, -4 }, { 6547, 10, -4 }, { 24992, 10, -4 }, { -8192, 10, -4 }, { -16627, 10, -4 }, { -24765, 10, -4 }, { 27929, 10, -4 }, { 37127, 10, -4 }, { -4463, 10, -4 }, { -12042, 10, -4 }, { 13803, 10, -4 }, { 24268, 10, -4 }, { -22143, 10, -4 }, { -21846, 10, -4 }, { -33591, 10, -4 }, { 9403, 10, -4 }, { 36229, 10, -4 }, { 41524, 10, -4 }, { -21654, 10, -4 } }, z { { 6411, 10, -4 }, { -17657, 10, -4 }, { 13132, 10, -4 }, { -10447, 10, -4 }, { 17123, 10, -4 }, { 13094, 10, -4 }, { -6166, 10, -4 }, { 11287, 10, -4 }, { -8465, 10, -4 }, { 5188, 10, -4 }, { -4414, 10, -4 }, { -2227, 10, -4 }, { -8058, 10, -4 }, { 8042, 10, -4 }, { 8557, 10, -4 }, { -10415, 10, -4 }, { -5769, 10, -4 }, { 21258, 10, -4 }, { -3411, 10, -4 }, { 2518, 10, -4 }, { -10368, 10, -4 }, { -6974, 10, -4 }, { -3152, 10, -4 }, { 3613, 10, -4 }, { -5483, 10, -4 }, { 8567, 10, -4 }, { -21748, 10, -4 }, { -53, 10, -3 }, { 6495, 10, -4 }, { 15928, 10, -4 }, { -17771, 10, -4 }, { 29709, 10, -4 }, { 16684, 10, -4 }, { 25111, 10, -4 }, { 5256, 10, -4 }, { -11677, 10, -4 }, { 5033, 10, -4 }, { -11827, 10, -4 }, { -11215, 10, -4 }, { 14091, 10, -4 }, { -28159, 10, -4 }, { -28341, 10, -4 }, { -17986, 10, -4 }, { -2497, 10, -3 }, { -2213, 10, -4 }, { 10337, 10, -4 }, { 19347, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342B51000000001" }, { 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 { 1047662, 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 { 60977, 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 { "10670039 82 18340218427040916516", "12403259 118 18338510825189459033", "12422481 6 18190738639711796980", "12555020 224 8502376599237006657", "12596602 18 17967809453203032985", "12788726 201 18056463170245797487", "12892183 10 18260268520978705735", "12925494 130 17910399381794761417", "12978246 48 18413387622549083992", "13583140 156 17606104092202977295", "13782708 43 15574985118888611698", "14294032 229 17846493755916423079", "14341114 328 18342175583164756413", "1454969 45 18201717393081946935", "14739800 52 18056457664883467128", "14840074 17 18271812354337121109", "14849402 71 18186804682551553512", "14950920 106 17967525736153186634", "14955137 171 18120938305061264286", "15003188 33 11167944653802933147", "15183329 4 10519991452290743745", "19319366 153 18408879663751233522", "19377110 9 18410852174726210841", "20715895 44 17762894369068265241", "20739085 24 17822287960418214364", "21302155 148 18272090478775409521", "21864079 5 18342174427707810260", "22149856 69 17988098695070183243", "23559900 14 17909845232239158151", "38570 142 18042423459853760348", "392239 28 18190192350416259819", "44802255 64 16984076581376520604", "5104073 3 18261398797800316161", "6700243 42 16980150258990050590", "7808743 9 18202280350749485838", "960060 61 10519979366062803698" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55548, 10, -2 }, { 1469, 10, -2 }, { 352, 10, -2 }, { 157, 10, -2 }, { 456, 10, -2 }, { 76, 10, -2 }, { -9, 10, -2 }, { 599, 10, -2 }, { -621, 10, -2 }, { -71, 10, -2 }, { 24, 10, -2 }, { -32, 10, -2 }, { -83, 10, -2 }, { -224, 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 { 1195993, 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 { 307, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 202, 206, 216, 125, 182, 138, 89, 109, 209, 180, 195, 181, 205, 53, 176, 83, 187, 136, 162, 223, 172, 54, 211, 40, 103, 189, 121, 222, 163, 133, 193, 166, 196, 35, 94, 30, 71, 67, 5, 156, 146, 192, 33, 215, 190, 139, 25, 69, 183, 155, 56, 126, 118, 74, 60, 59, 110, 130, 186, 127, 137, 141, 184, 210, 220, 149, 24, 188, 199, 116, 72, 51, 203, 93, 47, 123, 14, 158, 46, 157, 58, 191, 112, 104, 161, 65, 129, 87, 204, 39, 224, 159, 143, 101, 48, 134, 17, 200, 197, 99, 148, 77, 212, 151, 44, 221, 73, 64, 32, 171, 170, 218, 174, 213, 100, 50, 135, 185, 92, 10, 66, 150, 179, 75, 76, 62, 22, 34, 178, 96, 117, 23, 45, 27, 142, 131, 43, 140, 124, 86, 68, 38, 169, 165, 63, 219, 95, 114, 102, 128, 28, 119, 16, 55, 153, 57, 8, 61, 177, 108, 113, 98, 29, 20, 111, 168, 122, 105, 3, 97, 78, 26, 18, 12, 19, 11, 88, 7, 164, 167, 106, 198, 31, 90, 9, 132, 152, 13, 82, 91, 15, 214, 217, 21, 201, 80, 173, 84, 37, 160, 120, 6, 52, 4, 42, 49, 154, 41, 2, 207, 107, 194, 81, 85, 208, 70, 175, 144, 36, 115, 147, 145, 79 } } } } }, 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 1.49", "10 0.12", "11 0.03", "12 0.03", "13 0.05", "14 0.62", "15 -0.15", "16 -0.15", "17 0.54", "18 0.3", "19 0.1", "2 -0.53", "20 -0.15", "21 -0.04", "22 -0.15", "23 -0.14", "24 -0.01", "25 -0.15", "26 -0.15", "27 0.14", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.15", "31 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.4", "39 0.15", "4 -0.57", "40 0.15", "44 0.45", "45 0.15", "46 0.15", "47 0.5", "5 -0.68", "6 -0.65", "7 -0.65", "8 -0.48", "9 -0.6" } }, { 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 { 5, 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 { "12", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 cation", "1 9 donor", "4 1 5 6 7 anion", "6 10 11 15 16 20 22 rings", "6 19 24 25 26 28 29 rings", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 18 } } }