PC-Compounds ::= { { id { id cid 52743825 }, 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 }, element { s, o, 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, 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, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 19, 23, 11, 15, 18, 25, 17, 27, 29, 28, 30, 27, 28, 14, 16, 17, 17, 19, 44, 12, 14, 33, 13, 34, 35, 15, 36, 37, 38, 39, 40, 41, 18, 42, 43, 20, 21, 24, 45, 22, 27, 23, 26, 28, 25, 46, 47, 48, 49, 50, 31, 51, 52, 32, 53, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, single, single, single, single, double, single, 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, double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 14, below 33, 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 }, conformers { { x { { 17609, 10, -4 }, { -26461, 10, -4 }, { -24322, 10, -4 }, { -8966, 10, -4 }, { 3474, 10, -4 }, { 56092, 10, -4 }, { 23838, 10, -4 }, { 43602, 10, -4 }, { -25459, 10, -4 }, { -3452, 10, -4 }, { -36446, 10, -4 }, { -49739, 10, -4 }, { -45631, 10, -4 }, { -35894, 10, -4 }, { -32197, 10, -4 }, { -29078, 10, -4 }, { -12206, 10, -4 }, { -33428, 10, -4 }, { 10525, 10, -4 }, { -45091, 10, -4 }, { 19827, 10, -4 }, { 32942, 10, -4 }, { 33164, 10, -4 }, { -43018, 10, -4 }, { -30235, 10, -4 }, { 44956, 10, -4 }, { 16299, 10, -4 }, { 44219, 10, -4 }, { -121, 10, -3 }, { 67932, 10, -4 }, { -11346, 10, -4 }, { 797, 10, -2 }, { -34233, 10, -4 }, { -53758, 10, -4 }, { -57273, 10, -4 }, { -52765, 10, -4 }, { -44361, 10, -4 }, { -45409, 10, -4 }, { -34022, 10, -4 }, { -25426, 10, -4 }, { -33338, 10, -4 }, { -37256, 10, -4 }, { -2082, 10, -3 }, { -7185, 10, -4 }, { -53984, 10, -4 }, { -49967, 10, -4 }, { -24188, 10, -4 }, { 50176, 10, -4 }, { 51933, 10, -4 }, { 4244, 10, -3 }, { 6995, 10, -4 }, { -5871, 10, -4 }, { 69617, 10, -4 }, { 66662, 10, -4 }, { -686, 10, -3 }, { -19798, 10, -4 }, { -15131, 10, -4 }, { 88942, 10, -4 }, { 78047, 10, -4 }, { 80941, 10, -4 } }, y { { -13467, 10, -4 }, { -35773, 10, -4 }, { 22566, 10, -4 }, { -1694, 10, -3 }, { 2624, 10, -3 }, { -10337, 10, -4 }, { 34816, 10, -4 }, { -2891, 10, -3 }, { -5487, 10, -4 }, { 2891, 10, -4 }, { -25788, 10, -4 }, { -3312, 10, -3 }, { -464, 10, -2 }, { -14958, 10, -4 }, { -48703, 10, -4 }, { 6127, 10, -4 }, { -7268, 10, -4 }, { 1781, 10, -3 }, { 1922, 10, -4 }, { 25072, 10, -4 }, { 11333, 10, -4 }, { 5837, 10, -4 }, { -7563, 10, -4 }, { 34924, 10, -4 }, { 32979, 10, -4 }, { 13642, 10, -4 }, { 25054, 10, -4 }, { -166, 10, -2 }, { 39418, 10, -4 }, { -18362, 10, -4 }, { 38569, 10, -4 }, { -9524, 10, -4 }, { -21688, 10, -4 }, { -34631, 10, -4 }, { -27887, 10, -4 }, { -54457, 10, -4 }, { -45451, 10, -4 }, { -9551, 10, -4 }, { -19466, 10, -4 }, { -54623, 10, -4 }, { -53711, 10, -4 }, { 3191, 10, -4 }, { 9002, 10, -4 }, { 12146, 10, -4 }, { 23481, 10, -4 }, { 42496, 10, -4 }, { 37891, 10, -4 }, { 17359, 10, -4 }, { 7651, 10, -4 }, { 22204, 10, -4 }, { 4597, 10, -3 }, { 43582, 10, -4 }, { -23076, 10, -4 }, { -26122, 10, -4 }, { 34054, 10, -4 }, { 32243, 10, -4 }, { 48496, 10, -4 }, { -15345, 10, -4 }, { -4598, 10, -4 }, { -1593, 10, -4 } }, z { { 4115, 10, -4 }, { -2569, 10, -4 }, { 11637, 10, -4 }, { 14582, 10, -4 }, { -9661, 10, -4 }, { 3484, 10, -4 }, { -3207, 10, -4 }, { -1892, 10, -4 }, { 2608, 10, -4 }, { 3738, 10, -4 }, { -5269, 10, -4 }, { -5759, 10, -4 }, { -11607, 10, -4 }, { 5331, 10, -4 }, { -5013, 10, -4 }, { -5626, 10, -4 }, { 7657, 10, -4 }, { 274, 10, -3 }, { 1616, 10, -4 }, { 3414, 10, -4 }, { -2215, 10, -4 }, { -3114, 10, -4 }, { 67, 10, -4 }, { 13362, 10, -4 }, { 18059, 10, -4 }, { -7019, 10, -4 }, { -4912, 10, -4 }, { 368, 10, -4 }, { -12721, 10, -4 }, { 4095, 10, -4 }, { -23933, 10, -4 }, { 7644, 10, -4 }, { -15208, 10, -4 }, { 4335, 10, -4 }, { -11711, 10, -4 }, { -9689, 10, -4 }, { -22457, 10, -4 }, { 596, 10, -3 }, { 1515, 10, -3 }, { -11232, 10, -4 }, { 4659, 10, -4 }, { -12325, 10, -4 }, { -12198, 10, -4 }, { 1924, 10, -4 }, { -2513, 10, -4 }, { 1669, 10, -3 }, { 25541, 10, -4 }, { 1857, 10, -4 }, { -12961, 10, -4 }, { -13345, 10, -4 }, { -1584, 10, -3 }, { -3736, 10, -4 }, { -5648, 10, -4 }, { 11721, 10, -4 }, { -32843, 10, -4 }, { -21081, 10, -4 }, { -26527, 10, -4 }, { 8187, 10, -4 }, { 17283, 10, -4 }, { 197, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0324CE9100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 630222, 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 { 45674, 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 { "10290309 65 17832424194373362126", "10906281 52 18189075126855135610", "10940486 97 18409737235549696420", "11014199 57 18410011078232111949", "12788726 201 18338230578858849195", "13540713 5 18263658392795325796", "13583140 156 15912748502229372916", "14068700 675 18196091259894608903", "14347332 77 18340207496037878543", "15297060 5 17915179010411265257", "15420108 30 18122623847616758529", "15968369 26 17040893934329138755", "17492 89 18266456701284957943", "19141452 34 18339366236587970328", "21703447 108 18056474195500231360", "23559900 14 18048308135536280875", "23622692 118 18339637948983035582", "4073 2 18272088245909646562", "4616759 239 17987784208615984058", "5028188 123 18342466920758288774", "5080951 261 18194657342614579542", "57527585 103 17096941371750336921", "70251023 43 18120937463010044459", "7164475 11 18267868457298572457" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61135, 10, -2 }, { 1373, 10, -2 }, { 679, 10, -2 }, { 131, 10, -2 }, { 2259, 10, -2 }, { 176, 10, -2 }, { 19, 10, -2 }, { 1066, 10, -2 }, { -217, 10, -2 }, { -1056, 10, -2 }, { 21, 10, -1 }, { -102, 10, -2 }, { -13, 10, -1 }, { -334, 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 { 1267498, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3507, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 79, 117, 24, 73, 105, 53, 57, 116, 86, 138, 39, 124, 55, 88, 4, 137, 100, 140, 60, 135, 107, 43, 141, 119, 120, 80, 106, 121, 59, 128, 12, 74, 17, 130, 70, 92, 84, 81, 32, 42, 78, 47, 114, 76, 134, 136, 95, 13, 142, 23, 112, 34, 102, 45, 36, 132, 129, 109, 93, 72, 65, 67, 99, 126, 41, 29, 40, 58, 48, 49, 26, 110, 33, 89, 28, 27, 103, 3, 51, 85, 96, 125, 97, 44, 82, 50, 75, 94, 90, 98, 8, 133, 52, 61, 91, 37, 46, 71, 14, 15, 10, 118, 143, 68, 108, 64, 7, 122, 63, 21, 9, 104, 123, 5, 113, 131, 69, 144, 62, 38, 111, 115, 77, 83, 35, 56, 66, 20, 30, 54, 101, 22, 18, 19, 16, 127, 31, 139, 6, 87, 25, 2, 11 } } } } }, 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 -0.49", "11 0.28", "14 0.3", "15 0.28", "16 0.48", "17 0.69", "18 -0.04", "19 0.1", "2 -0.56", "20 -0.15", "21 -0.09", "22 -0.18", "23 -0.05", "24 -0.15", "25 -0.01", "26 0.18", "27 0.81", "28 0.81", "29 0.28", "3 -0.28", "30 0.28", "4 -0.57", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "5 -0.43", "6 -0.43", "7 -0.57", "8 -0.57", "9 -0.66" } }, { 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 { 14, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 acceptor", "1 8 acceptor", "5 1 19 21 22 23 rings", "5 2 11 12 13 15 rings", "5 3 18 20 24 25 rings" } } }, count { heavy-atom 32, 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 14 } } }