PC-Compounds ::= { { id { id cid 54691642 }, 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 { s, s, f, o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 14, 15, 15, 17, 17, 17, 18, 18, 20, 20, 20, 21, 22, 22, 23, 24, 26, 26, 26 }, aid2 { 11, 13, 13, 17, 21, 14, 38, 16, 19, 10, 16, 27, 18, 19, 31, 25, 11, 12, 14, 13, 25, 15, 16, 28, 19, 29, 30, 21, 22, 23, 24, 26, 23, 24, 32, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, triple, double, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, 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 { { -17735, 10, -4 }, { -10276, 10, -4 }, { 25738, 10, -4 }, { -26185, 10, -4 }, { -36982, 10, -4 }, { 16805, 10, -4 }, { -28993, 10, -4 }, { 18678, 10, -4 }, { -19771, 10, -4 }, { -24398, 10, -4 }, { -2363, 10, -3 }, { -2016, 10, -3 }, { -16247, 10, -4 }, { -27359, 10, -4 }, { -31818, 10, -4 }, { -32856, 10, -4 }, { 6319, 10, -4 }, { 26434, 10, -4 }, { 1447, 10, -3 }, { 41717, 10, -4 }, { 29797, 10, -4 }, { 30713, 10, -4 }, { 37438, 10, -4 }, { 38355, 10, -4 }, { -19945, 10, -4 }, { 49891, 10, -4 }, { -29491, 10, -4 }, { -34834, 10, -4 }, { 5611, 10, -4 }, { 11247, 10, -4 }, { 15952, 10, -4 }, { 2851, 10, -3 }, { 40005, 10, -4 }, { 41648, 10, -4 }, { 6054, 10, -3 }, { 47409, 10, -4 }, { 48046, 10, -4 }, { -29103, 10, -4 } }, y { { 8476, 10, -4 }, { 35271, 10, -4 }, { -1096, 10, -3 }, { -19754, 10, -4 }, { -31039, 10, -4 }, { 28705, 10, -4 }, { -9827, 10, -4 }, { 12386, 10, -4 }, { 24075, 10, -4 }, { -68, 10, -3 }, { -4336, 10, -4 }, { 12647, 10, -4 }, { 18818, 10, -4 }, { -17195, 10, -4 }, { -26096, 10, -4 }, { -22633, 10, -4 }, { 3261, 10, -3 }, { 2302, 10, -4 }, { 24427, 10, -4 }, { -17539, 10, -4 }, { -9267, 10, -4 }, { 3951, 10, -4 }, { -19188, 10, -4 }, { -597, 10, -3 }, { 18959, 10, -4 }, { -28143, 10, -4 }, { -6962, 10, -4 }, { -36106, 10, -4 }, { 27961, 10, -4 }, { 42301, 10, -4 }, { 10326, 10, -4 }, { 12599, 10, -4 }, { -28148, 10, -4 }, { -4575, 10, -4 }, { -26263, 10, -4 }, { -38057, 10, -4 }, { -2844, 10, -3 }, { -28901, 10, -4 } }, z { { 18813, 10, -4 }, { 7134, 10, -4 }, { 23321, 10, -4 }, { 27288, 10, -4 }, { -17737, 10, -4 }, { -6958, 10, -4 }, { -13461, 10, -4 }, { 9836, 10, -4 }, { -29741, 10, -4 }, { -4092, 10, -4 }, { 9188, 10, -4 }, { -6473, 10, -4 }, { 5213, 10, -4 }, { 13848, 10, -4 }, { 4826, 10, -4 }, { -9766, 10, -4 }, { 14102, 10, -4 }, { 3628, 10, -4 }, { 4319, 10, -4 }, { -8662, 10, -4 }, { 10657, 10, -4 }, { -9546, 10, -4 }, { 4511, 10, -4 }, { -15692, 10, -4 }, { -19325, 10, -4 }, { -15229, 10, -4 }, { -23186, 10, -4 }, { 7719, 10, -4 }, { 23972, 10, -4 }, { 15376, 10, -4 }, { 19421, 10, -4 }, { -15641, 10, -4 }, { 10099, 10, -4 }, { -25956, 10, -4 }, { -13541, 10, -4 }, { -11285, 10, -4 }, { -26021, 10, -4 }, { 28864, 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 "0342873A00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 561985, 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 { 45742, 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 { "107951 10 17541406551739287593", "10928967 22 18272104789712539406", "12363563 72 18130494246068900348", "12553582 1 18409454656666027738", "12633257 1 17416994809686302787", "13965767 371 10231769863821629970", "14114206 34 18041283175352323858", "14251757 5 18123765149234288492", "14659021 117 18126830609116763184", "150020 26 14402699079427117133", "15664445 248 17388816671919163877", "17809404 112 18198879488544689098", "20775530 9 18338239365833987022", "21285901 2 17683771648511902973", "21315764 21 15793674635320158010", "23728640 28 17982741770127581520", "238 59 17973155420534335024", "58260988 647 18130210632831193935", "70251023 43 18340487875808536755" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50294, 10, -2 }, { 829, 10, -2 }, { 446, 10, -2 }, { 237, 10, -2 }, { 906, 10, -2 }, { 106, 10, -2 }, { -32, 10, -2 }, { -834, 10, -2 }, { -22, 10, -1 }, { -216, 10, -2 }, { -32, 10, -2 }, { -131, 10, -2 }, { -8, 10, -2 }, { 89, 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 { 1067004, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2834, 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 { 3, 41, 220, 8, 11, 100, 15, 103, 190, 91, 234, 215, 182, 79, 6, 9, 241, 189, 179, 18, 188, 210, 125, 132, 163, 191, 175, 209, 97, 113, 208, 58, 12, 38, 21, 193, 17, 174, 172, 229, 121, 194, 7, 206, 105, 69, 198, 109, 169, 52, 207, 1, 239, 140, 240, 36, 62, 195, 138, 196, 156, 219, 183, 127, 151, 200, 223, 66, 2, 159, 231, 227, 90, 23, 114, 221, 42, 64, 45, 31, 214, 54, 50, 63, 59, 119, 96, 48, 168, 27, 123, 150, 37, 67, 55, 73, 129, 74, 89, 86, 56, 157, 216, 49, 26, 197, 10, 149, 147, 88, 146, 161, 106, 77, 124, 192, 144, 213, 111, 237, 107, 184, 4, 28, 160, 72, 39, 68, 33, 203, 141, 186, 81, 80, 61, 225, 44, 78, 71, 84, 51, 139, 176, 155, 166, 85, 30, 5, 170, 185, 101, 32, 173, 16, 230, 120, 128, 43, 201, 153, 75, 93, 34, 19, 217, 130, 116, 232, 94, 135, 110, 143, 142, 47, 187, 233, 14, 204, 177, 222, 35, 158, 178, 108, 92, 57, 238, 82, 95, 165, 13, 25, 202, 46, 70, 76, 131, 164, 122, 180, 104, 134, 162, 199, 20, 83, 87, 137, 40, 211, 24, 212, 205, 136, 224, 218, 29, 181, 133, 145, 102, 236, 154, 53, 167, 148, 228, 171, 118, 117, 65, 112, 60, 235, 226, 126, 115, 152, 22, 98, 99 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "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 0.12", "19 0.57", "2 -0.29", "20 -0.14", "21 0.19", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.54", "26 0.14", "27 0.37", "28 0.15", "3 -0.19", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "38 0.45", "4 -0.53", "5 -0.57", "6 -0.57", "7 -0.49", "8 -0.55", "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 { "9", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 acceptor", "5 1 10 11 12 13 rings", "6 18 20 21 22 23 24 rings", "6 7 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 } } }