PC-Compounds ::= { { id { id cid 54691656 }, 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 }, element { s, s, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 12, 12, 14, 15, 15, 17, 17, 17, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 11, 13, 13, 17, 14, 34, 16, 18, 10, 16, 27, 18, 19, 31, 20, 26, 11, 12, 14, 13, 20, 15, 16, 28, 18, 29, 30, 21, 22, 23, 32, 24, 33, 25, 26, 25, 35, 36 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, triple, triple, double, single, single, double, single, double, single, single, single, single, single, single, double, double, single, single, single, 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 }, conformers { { x { { 17543, 10, -4 }, { 15693, 10, -4 }, { 20451, 10, -4 }, { 33681, 10, -4 }, { -10566, 10, -4 }, { 28834, 10, -4 }, { -16696, 10, -4 }, { 26854, 10, -4 }, { -50546, 10, -4 }, { 24872, 10, -4 }, { 22216, 10, -4 }, { 23094, 10, -4 }, { 19092, 10, -4 }, { 23344, 10, -4 }, { 27178, 10, -4 }, { 30197, 10, -4 }, { -172, 10, -3 }, { -10077, 10, -4 }, { -25325, 10, -4 }, { 2517, 10, -3 }, { -31176, 10, -4 }, { -27973, 10, -4 }, { -39675, 10, -4 }, { -3647, 10, -3 }, { -42322, 10, -4 }, { -45674, 10, -4 }, { 30745, 10, -4 }, { 2824, 10, -3 }, { -2748, 10, -4 }, { -5121, 10, -4 }, { -15282, 10, -4 }, { -29092, 10, -4 }, { -23816, 10, -4 }, { 21685, 10, -4 }, { -38535, 10, -4 }, { -48924, 10, -4 } }, y { { -3881, 10, -4 }, { -32909, 10, -4 }, { 2628, 10, -3 }, { 3299, 10, -3 }, { -33148, 10, -4 }, { 11501, 10, -4 }, { -15257, 10, -4 }, { -25394, 10, -4 }, { 33194, 10, -4 }, { 3066, 10, -4 }, { 8319, 10, -4 }, { -10993, 10, -4 }, { -16089, 10, -4 }, { 22146, 10, -4 }, { 30365, 10, -4 }, { 25167, 10, -4 }, { -32245, 10, -4 }, { -27024, 10, -4 }, { -7625, 10, -4 }, { -18947, 10, -4 }, { 4033, 10, -4 }, { -11764, 10, -4 }, { 11553, 10, -4 }, { -4243, 10, -4 }, { 7414, 10, -4 }, { 23494, 10, -4 }, { 7461, 10, -4 }, { 41048, 10, -4 }, { -26238, 10, -4 }, { -42379, 10, -4 }, { -11482, 10, -4 }, { 7249, 10, -4 }, { -20645, 10, -4 }, { 35923, 10, -4 }, { -7453, 10, -4 }, { 13168, 10, -4 } }, z { { 20549, 10, -4 }, { 12552, 10, -4 }, { 25245, 10, -4 }, { -20045, 10, -4 }, { -4344, 10, -4 }, { -13203, 10, -4 }, { 9593, 10, -4 }, { -24787, 10, -4 }, { 7365, 10, -4 }, { -2922, 10, -4 }, { 9556, 10, -4 }, { -356, 10, -3 }, { 8605, 10, -4 }, { 12473, 10, -4 }, { 2561, 10, -4 }, { -11219, 10, -4 }, { 17785, 10, -4 }, { 6295, 10, -4 }, { 1368, 10, -4 }, { -15285, 10, -4 }, { 6309, 10, -4 }, { -11688, 10, -4 }, { -1802, 10, -4 }, { -19801, 10, -4 }, { -14858, 10, -4 }, { 3257, 10, -4 }, { -22317, 10, -4 }, { 4117, 10, -4 }, { 26861, 10, -4 }, { 20144, 10, -4 }, { 18934, 10, -4 }, { 16496, 10, -4 }, { -1623, 10, -3 }, { 25627, 10, -4 }, { -29971, 10, -4 }, { -21304, 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 "0342874800000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 548146, 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 { 50818, 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 { "10165383 225 17533526480879052023", "11059048 146 18337117855600466301", "11221954 11 18337390572901197742", "11640471 11 17098593963317228994", "12156800 1 15748193586187348257", "12633257 1 17969202543125624948", "14918310 93 15101894668296480433", "151778 21 18261401005339711337", "15210252 30 18049176470659729870", "17980427 23 17912608454935533010", "20465049 17 18122364397058397891", "21860390 5 18269542862994319086", "21864079 5 18409168784054164777", "22749437 52 18190440822563587209", "23559900 14 17632007534197291053", "238 59 17631454647262833286", "340366 18 17702382845427859007", "474 4 18262226734493182707", "5252454 2 17894642430537217183", "550186 7 17395875605615471300", "6201320 215 16969427894532885452", "6328613 192 18189321533366287928", "633830 44 18338518539261868271", "7808743 9 17826520160376763676" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50523, 10, -2 }, { 847, 10, -2 }, { 49, 10, -1 }, { 223, 10, -2 }, { 1097, 10, -2 }, { 29, 10, -2 }, { 4, 10, -1 }, { 727, 10, -2 }, { 204, 10, -2 }, { -24, 10, -1 }, { -73, 10, -2 }, { -137, 10, -2 }, { -8, 10, -2 }, { -73, 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 { 1073171, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2801, 10, -1 } } } } }, 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 { 5, 244, 79, 14, 96, 221, 98, 258, 27, 26, 3, 247, 144, 162, 266, 233, 271, 2, 195, 279, 12, 100, 186, 75, 107, 212, 90, 228, 126, 134, 65, 286, 264, 184, 61, 146, 71, 106, 281, 111, 47, 151, 220, 9, 7, 235, 231, 1, 180, 40, 254, 167, 154, 105, 194, 16, 213, 34, 257, 33, 215, 155, 270, 83, 214, 224, 182, 8, 56, 94, 53, 13, 133, 183, 291, 68, 193, 41, 203, 275, 242, 23, 128, 185, 78, 172, 81, 252, 24, 82, 124, 110, 153, 102, 204, 21, 119, 84, 69, 230, 50, 139, 44, 294, 290, 4, 225, 19, 259, 115, 161, 11, 59, 175, 92, 89, 157, 168, 283, 55, 222, 238, 198, 137, 66, 97, 57, 223, 250, 99, 77, 260, 190, 32, 85, 240, 171, 117, 42, 149, 267, 179, 219, 125, 207, 150, 10, 166, 6, 287, 72, 209, 49, 113, 152, 73, 234, 278, 165, 187, 191, 123, 174, 170, 216, 76, 253, 17, 147, 130, 58, 199, 29, 208, 163, 74, 265, 229, 142, 141, 201, 169, 112, 285, 272, 67, 38, 70, 263, 52, 158, 122, 288, 120, 143, 60, 91, 145, 46, 31, 43, 18, 241, 292, 30, 211, 205, 64, 114, 276, 129, 22, 206, 62, 45, 273, 246, 127, 28, 37, 63, 181, 248, 54, 87, 15, 210, 189, 218, 192, 232, 140, 277, 236, 177, 280, 173, 25, 239, 284, 148, 289, 135, 156, 200, 196, 88, 103, 95, 202, 245, 269, 159, 20, 164, 176, 237, 226, 136, 131, 104, 262, 48, 116, 108, 217, 80, 35, 197, 36, 256, 39, 255, 268, 243, 138, 188, 51, 293, 261, 121, 132, 249, 109, 86, 274, 160, 178, 118, 227, 101, 93, 251, 282 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.08", "10 0.06", "11 -0.01", "12 0.02", "13 0.1", "14 0.12", "15 -0.14", "16 0.62", "17 0.29", "18 0.57", "19 0.12", "2 -0.29", "20 0.54", "21 -0.15", "22 -0.15", "23 0.07", "24 -0.15", "25 -0.15", "26 0.48", "27 0.37", "28 0.15", "3 -0.53", "31 0.37", "32 0.15", "33 0.15", "34 0.45", "35 0.15", "36 0.15", "4 -0.57", "5 -0.57", "6 -0.49", "7 -0.55", "8 -0.56", "9 -0.56" } }, { 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 { 5, 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 { "10", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "1 9 acceptor", "5 1 10 11 12 13 rings", "6 19 21 22 23 24 25 rings", "6 6 10 11 14 15 16 rings" } } }, count { heavy-atom 26, 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 27 } } }