PC-Compounds ::= { { id { id cid 17587211 }, 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 }, element { p, f, f, f, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 5, 6, 7, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 22, 22, 23, 24, 24, 25 }, aid2 { 6, 7, 8, 11, 21, 21, 21, 12, 15, 37, 38, 18, 13, 18, 28, 12, 16, 17, 14, 19, 20, 21, 18, 26, 27, 22, 29, 23, 30, 24, 31, 25, 32, 23, 33, 34, 25, 35, 36 }, order { single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 41715, 10, -4 }, { -53984, 10, -4 }, { -36937, 10, -4 }, { -33815, 10, -4 }, { 18911, 10, -4 }, { 28515, 10, -4 }, { 37797, 10, -4 }, { 54231, 10, -4 }, { -1037, 10, -4 }, { -16996, 10, -4 }, { 41265, 10, -4 }, { 29942, 10, -4 }, { -29022, 10, -4 }, { -41034, 10, -4 }, { 6315, 10, -4 }, { 52398, 10, -4 }, { 29756, 10, -4 }, { -4178, 10, -4 }, { -28915, 10, -4 }, { -52935, 10, -4 }, { -4145, 10, -3 }, { 52211, 10, -4 }, { 40891, 10, -4 }, { -40816, 10, -4 }, { -52826, 10, -4 }, { 5934, 10, -4 }, { 3826, 10, -4 }, { -17657, 10, -4 }, { 61268, 10, -4 }, { 21255, 10, -4 }, { -20074, 10, -4 }, { -62406, 10, -4 }, { 60884, 10, -4 }, { 40774, 10, -4 }, { -40747, 10, -4 }, { -62092, 10, -4 }, { 26986, 10, -4 }, { 37843, 10, -4 } }, y { { -16907, 10, -4 }, { 21447, 10, -4 }, { 21715, 10, -4 }, { 21907, 10, -4 }, { 607, 10, -4 }, { -21336, 10, -4 }, { -21417, 10, -4 }, { -23499, 10, -4 }, { -15871, 10, -4 }, { 1341, 10, -4 }, { 77, 10, -3 }, { 7558, 10, -4 }, { -5523, 10, -4 }, { 1387, 10, -4 }, { 6756, 10, -4 }, { 7931, 10, -4 }, { 21505, 10, -4 }, { -4011, 10, -4 }, { -19471, 10, -4 }, { -565, 10, -3 }, { 16324, 10, -4 }, { 21877, 10, -4 }, { 28664, 10, -4 }, { -26506, 10, -4 }, { -19596, 10, -4 }, { 12956, 10, -4 }, { 1273, 10, -3 }, { 11491, 10, -4 }, { 2757, 10, -4 }, { 2717, 10, -3 }, { -25573, 10, -4 }, { -477, 10, -4 }, { 27453, 10, -4 }, { 39525, 10, -4 }, { -37367, 10, -4 }, { -25077, 10, -4 }, { -30872, 10, -4 }, { -30968, 10, -4 } }, z { { -1574, 10, -4 }, { -2649, 10, -4 }, { 10756, 10, -4 }, { -10764, 10, -4 }, { 7521, 10, -4 }, { -9868, 10, -4 }, { 13491, 10, -4 }, { -6569, 10, -4 }, { 4332, 10, -4 }, { 2298, 10, -4 }, { -1337, 10, -4 }, { 3173, 10, -4 }, { 436, 10, -4 }, { -1163, 10, -4 }, { 5761, 10, -4 }, { -5738, 10, -4 }, { 3282, 10, -4 }, { 4045, 10, -4 }, { 186, 10, -4 }, { -3011, 10, -4 }, { -94, 10, -3 }, { -5627, 10, -4 }, { -1118, 10, -4 }, { -1663, 10, -4 }, { -3261, 10, -4 }, { -3291, 10, -4 }, { 14601, 10, -4 }, { 2389, 10, -4 }, { -9269, 10, -4 }, { 6964, 10, -4 }, { 1337, 10, -4 }, { -4277, 10, -4 }, { -9038, 10, -4 }, { -976, 10, -4 }, { -1862, 10, -4 }, { -47, 10, -2 }, { -11581, 10, -4 }, { 15728, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "010C5C0B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 301393, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45727, 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 { "10595046 47 18338516459838287772", "11405975 8 18410573955144806651", "11719270 70 18342173415240246642", "12107183 9 18050003298750154401", "12730499 353 18264777734603131450", "13073987 5 18409729577411809586", "13167823 11 18411697703231192870", "13668630 136 16773246200477972054", "13944108 23 16603488936918333309", "14341114 176 18409452509577875081", "14347332 77 18342731957998260943", "14528608 73 18337673130478250686", "14573314 32 18409730685502757453", "15183329 4 18410576184512388272", "15196674 1 18410855460128161803", "15250474 111 18338784697779481635", "15961568 22 17895755235231608740", "16989378 47 16915128165344026284", "17349148 13 15770061639623549294", "17492 89 18412545443860551950", "17844677 252 18410580586584795883", "18681886 176 18273212002775254850", "20645477 70 18412546522593136286", "21315763 129 18409727357288406622", "221357 26 18270961370564822641", "2297311 6 18270405026698071483", "23559900 14 18200590294183084562", "239999 70 18413110567916640750", "3004659 81 18409730634723071362", "4073 2 18114467871993491274", "4214541 1 18411699872547918809", "497634 4 18410011061717277509", "5104073 3 18409729560263570067", "5281201 14 18410294718083550764", "5283173 99 18410292493142752849", "543358 83 18409168775601471250", "633830 44 18259979375106261842", "77779 3 18410855481661027099", "90127 26 18187653496014959969", "9709674 26 18336550520342712370", "9841814 1 15984818268563314674" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46219, 10, -2 }, { 1521, 10, -2 }, { 331, 10, -2 }, { 85, 10, -2 }, { 201, 10, -2 }, { 11, 10, -2 }, { -5, 10, -2 }, { 72, 10, -2 }, { 266, 10, -2 }, { -81, 10, -2 }, { 24, 10, -2 }, { -3, 10, -1 }, { -5, 10, -2 }, { -16, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 972651, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2622, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 28, 51, 9, 140, 8, 78, 36, 123, 24, 63, 7, 33, 148, 31, 133, 92, 81, 27, 110, 30, 3, 158, 91, 173, 2, 147, 127, 180, 43, 13, 131, 118, 126, 178, 113, 53, 76, 112, 87, 136, 82, 16, 60, 40, 108, 99, 183, 17, 74, 49, 77, 22, 93, 174, 96, 56, 106, 25, 70, 80, 29, 121, 191, 72, 42, 67, 6, 167, 120, 142, 145, 168, 34, 135, 15, 194, 154, 61, 37, 71, 149, 23, 170, 94, 12, 175, 124, 50, 55, 146, 141, 4, 46, 5, 171, 181, 98, 182, 189, 38, 58, 64, 88, 115, 111, 73, 101, 109, 187, 102, 104, 47, 35, 185, 57, 177, 179, 85, 161, 86, 90, 132, 156, 75, 52, 122, 18, 48, 105, 195, 100, 44, 186, 89, 159, 157, 163, 69, 39, 188, 41, 184, 166, 65, 139, 45, 119, 21, 137, 62, 172, 190, 193, 176, 144, 134, 153, 20, 26, 160, 114, 117, 129, 165, 116, 103, 68, 150, 162, 10, 95, 164, 83, 66, 192, 143, 128, 59, 130, 151, 169, 97, 84, 138, 11, 152, 14, 79, 19, 125, 107, 54, 32, 155 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 1.38", "10 -0.55", "11 -0.14", "12 0.08", "13 0.12", "14 -0.14", "15 0.34", "16 -0.15", "17 -0.15", "18 0.57", "19 -0.15", "2 -0.34", "20 -0.15", "21 1.16", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "28 0.37", "29 0.15", "3 -0.34", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.5", "38 0.5", "4 -0.34", "5 -0.36", "6 -0.77", "7 -0.77", "8 -0.7", "9 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 10 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 6 7 8 anion", "6 11 12 16 17 22 23 rings", "6 13 14 19 20 24 25 rings" } } }, count { heavy-atom 25, 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 2 } } }