PC-Compounds ::= { { id { id cid 1212808 }, 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 }, element { s, s, 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, 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, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 21, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 13, 18, 20, 9, 14, 19, 21, 19, 23, 18, 20, 42, 20, 23, 45, 10, 11, 30, 12, 31, 32, 16, 17, 33, 13, 15, 14, 34, 35, 18, 19, 36, 37, 38, 39, 40, 41, 22, 43, 44, 46, 47, 48, 24, 25, 26, 27, 49, 28, 50, 29, 51, 29, 52, 53 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 11, bottom 10, below 30, parity counterclockwise, 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 }, conformers { { x { { 14415, 10, -4 }, { -12393, 10, -4 }, { 53288, 10, -4 }, { 491, 10, -4 }, { 18691, 10, -4 }, { -29384, 10, -4 }, { -6782, 10, -4 }, { -29429, 10, -4 }, { 54105, 10, -4 }, { 42082, 10, -4 }, { 67243, 10, -4 }, { 29454, 10, -4 }, { 29868, 10, -4 }, { 42436, 10, -4 }, { 16079, 10, -4 }, { 68618, 10, -4 }, { 79104, 10, -4 }, { 6892, 10, -4 }, { 12206, 10, -4 }, { -15822, 10, -4 }, { -3943, 10, -4 }, { -16862, 10, -4 }, { -35369, 10, -4 }, { -50216, 10, -4 }, { -57072, 10, -4 }, { -57309, 10, -4 }, { -71019, 10, -4 }, { -71257, 10, -4 }, { -78112, 10, -4 }, { 53973, 10, -4 }, { 41489, 10, -4 }, { 43087, 10, -4 }, { 67557, 10, -4 }, { 41757, 10, -4 }, { 44775, 10, -4 }, { 78554, 10, -4 }, { 61367, 10, -4 }, { 67289, 10, -4 }, { 88561, 10, -4 }, { 78724, 10, -4 }, { 79336, 10, -4 }, { -10825, 10, -4 }, { -5601, 10, -4 }, { 3707, 10, -4 }, { -35581, 10, -4 }, { -20501, 10, -4 }, { -15416, 10, -4 }, { -24583, 10, -4 }, { -5172, 10, -3 }, { -52413, 10, -4 }, { -76358, 10, -4 }, { -76788, 10, -4 }, { -88971, 10, -4 } }, y { { 22542, 10, -4 }, { 28418, 10, -4 }, { 15159, 10, -4 }, { -19635, 10, -4 }, { -25947, 10, -4 }, { -663, 10, -3 }, { 7003, 10, -4 }, { 12201, 10, -4 }, { 2706, 10, -4 }, { -6193, 10, -4 }, { -4013, 10, -4 }, { 1734, 10, -4 }, { 15521, 10, -4 }, { 23545, 10, -4 }, { -3137, 10, -4 }, { -17509, 10, -4 }, { 501, 10, -3 }, { 7132, 10, -4 }, { -17019, 10, -4 }, { 15463, 10, -4 }, { -33249, 10, -4 }, { -34088, 10, -4 }, { 1836, 10, -4 }, { 1676, 10, -4 }, { -10338, 10, -4 }, { 13539, 10, -4 }, { -10489, 10, -4 }, { 13388, 10, -4 }, { 1372, 10, -4 }, { 4925, 10, -4 }, { -14851, 10, -4 }, { -9807, 10, -4 }, { -569, 10, -3 }, { 31972, 10, -4 }, { 27391, 10, -4 }, { -21778, 10, -4 }, { -24804, 10, -4 }, { -16522, 10, -4 }, { 107, 10, -4 }, { 1443, 10, -3 }, { 7386, 10, -4 }, { -1822, 10, -4 }, { -36716, 10, -4 }, { -39477, 10, -4 }, { 18248, 10, -4 }, { -44391, 10, -4 }, { -30396, 10, -4 }, { -27822, 10, -4 }, { -19689, 10, -4 }, { 23172, 10, -4 }, { -19845, 10, -4 }, { 22633, 10, -4 }, { 1257, 10, -4 } }, z { { 9, 10, -2 }, { -16559, 10, -4 }, { 6308, 10, -4 }, { -5141, 10, -4 }, { 729, 10, -3 }, { 9258, 10, -4 }, { 289, 10, -4 }, { -4691, 10, -4 }, { -894, 10, -4 }, { 2849, 10, -4 }, { 2823, 10, -4 }, { 1964, 10, -4 }, { 1765, 10, -4 }, { 1882, 10, -4 }, { 1478, 10, -4 }, { -4228, 10, -4 }, { -593, 10, -4 }, { 876, 10, -4 }, { 1634, 10, -4 }, { -6428, 10, -4 }, { -5385, 10, -4 }, { -13231, 10, -4 }, { 2689, 10, -4 }, { 2602, 10, -4 }, { 4404, 10, -4 }, { 723, 10, -4 }, { 4325, 10, -4 }, { 645, 10, -4 }, { 2446, 10, -4 }, { -11662, 10, -4 }, { -3828, 10, -4 }, { 1316, 10, -3 }, { 13671, 10, -4 }, { 8828, 10, -4 }, { -8104, 10, -4 }, { -2468, 10, -4 }, { -496, 10, -4 }, { -15056, 10, -4 }, { 1961, 10, -4 }, { 4974, 10, -4 }, { -11284, 10, -4 }, { 3312, 10, -4 }, { 4874, 10, -4 }, { -1015, 10, -3 }, { -10051, 10, -4 }, { -1368, 10, -3 }, { -23438, 10, -4 }, { -8659, 10, -4 }, { 5834, 10, -4 }, { -341, 10, -4 }, { 572, 10, -3 }, { -731, 10, -4 }, { 2403, 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 "0012818800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 865389, 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 { 50845, 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 { "10050765 1 18053661657973396240", "10165383 225 18343301465722976744", "10835480 77 18264484002291249157", "10906281 52 17896058627732066757", "11135926 11 18411410697159440863", "11421498 54 17131558228140164011", "11524674 6 17846497049950870807", "11578080 2 17201058534879503098", "11719270 70 18341611503492927154", "11963148 33 18113892771356771419", "12838862 33 18339907269117564817", "13402501 40 18334012791961107897", "13533116 47 16877931703534124064", "14117953 113 18408323276871590885", "1454969 45 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18343294894724006399", "6669772 16 18131355168158827742", "9896288 288 17772760368097098408" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57107, 10, -2 }, { 2053, 10, -2 }, { 323, 10, -2 }, { 91, 10, -2 }, { 598, 10, -2 }, { 166, 10, -2 }, { -26, 10, -2 }, { -9, 10, -1 }, { 318, 10, -2 }, { -24, 10, -2 }, { -115, 10, -2 }, { 3, 10, -1 }, { -3, 10, -2 }, { 51, 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 { 1184324, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3277, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 36, 19, 31, 37, 13, 11, 34, 24, 15, 48, 43, 29, 46, 44, 35, 17, 2, 28, 40, 21, 14, 39, 23, 26, 25, 30, 27, 3, 49, 42, 7, 38, 4, 9, 16, 5, 32, 47, 45, 20, 8, 22, 33, 12, 41, 18, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.08", "10 0.18", "12 -0.18", "13 -0.14", "14 0.46", "15 -0.09", "18 0.1", "19 0.81", "2 -0.38", "20 0.5", "21 0.28", "23 0.54", "24 0.09", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.56", "4 -0.43", "42 0.37", "45 0.37", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.57", "7 -0.49", "8 -0.49", "9 0.28" } }, { 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 { 98, 10, -1 } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "3 11 16 17 hydrophobe", "5 1 12 13 15 18 rings", "6 24 25 26 27 28 29 rings", "6 3 9 10 12 13 14 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 11 } } }