PC-Compounds ::= { { id { id cid 11139069 }, 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 }, element { o, o, 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 }, isotope { { aid 35, value 2 }, { aid 36, value 2 }, { aid 37, value 2 }, { aid 38, value 2 }, { aid 39, value 2 }, { aid 40, value 2 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 16, 44, 16, 4, 5, 17, 18, 6, 19, 20, 7, 21, 22, 8, 23, 24, 9, 25, 26, 10, 27, 28, 11, 29, 30, 12, 31, 32, 13, 33, 34, 14, 35, 36, 15, 37, 38, 16, 39, 40, 41, 42, 43 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 39, 40, 41, 42, 43, 44 }, conformers { { x { { -8275, 10, -3 }, { -72651, 10, -4 }, { 17563, 10, -4 }, { 47, 10, -2 }, { 29959, 10, -4 }, { -7675, 10, -4 }, { 42806, 10, -4 }, { -20876, 10, -4 }, { 55548, 10, -4 }, { -33605, 10, -4 }, { 68738, 10, -4 }, { -46482, 10, -4 }, { 81431, 10, -4 }, { -59037, 10, -4 }, { 942, 10, -2 }, { -7187, 10, -3 }, { 1784, 10, -3 }, { 17638, 10, -4 }, { 4301, 10, -4 }, { 4693, 10, -4 }, { 29811, 10, -4 }, { 29806, 10, -4 }, { -7521, 10, -4 }, { -7302, 10, -4 }, { 42835, 10, -4 }, { 42967, 10, -4 }, { -20739, 10, -4 }, { -21394, 10, -4 }, { 55595, 10, -4 }, { 55188, 10, -4 }, { -3337, 10, -3 }, { -33663, 10, -4 }, { 68516, 10, -4 }, { 69293, 10, -4 }, { -46718, 10, -4 }, { -46475, 10, -4 }, { 81946, 10, -4 }, { 80862, 10, -4 }, { -58909, 10, -4 }, { -59199, 10, -4 }, { 102931, 10, -4 }, { 95283, 10, -4 }, { 94182, 10, -4 }, { -91107, 10, -4 } }, y { { 6505, 10, -4 }, { -13804, 10, -4 }, { 4532, 10, -4 }, { -3743, 10, -4 }, { -4439, 10, -4 }, { 5253, 10, -4 }, { 3867, 10, -4 }, { -2518, 10, -4 }, { -463, 10, -3 }, { 5959, 10, -4 }, { 3143, 10, -4 }, { -2336, 10, -4 }, { -5389, 10, -4 }, { 6403, 10, -4 }, { 2795, 10, -4 }, { -1599, 10, -4 }, { 11416, 10, -4 }, { 10652, 10, -4 }, { -1048, 10, -3 }, { -10012, 10, -4 }, { -11183, 10, -4 }, { -10704, 10, -4 }, { 11748, 10, -4 }, { 11837, 10, -4 }, { 10359, 10, -4 }, { 10462, 10, -4 }, { -9476, 10, -4 }, { -8707, 10, -4 }, { -10878, 10, -4 }, { -11528, 10, -4 }, { 11834, 10, -4 }, { 13129, 10, -4 }, { 9603, 10, -4 }, { 9838, 10, -4 }, { -9152, 10, -4 }, { -8643, 10, -4 }, { -11615, 10, -4 }, { -12222, 10, -4 }, { 12962, 10, -4 }, { 12597, 10, -4 }, { -3798, 10, -4 }, { 9508, 10, -4 }, { 8848, 10, -4 }, { 1378, 10, -4 } }, z { { 672, 10, -4 }, { -293, 10, -4 }, { 787, 10, -4 }, { 26, 10, -3 }, { 519, 10, -4 }, { 206, 10, -4 }, { 723, 10, -4 }, { 1, 10, -3 }, { 787, 10, -4 }, { -903, 10, -4 }, { 13, 10, -3 }, { -471, 10, -4 }, { -361, 10, -4 }, { -481, 10, -4 }, { -1464, 10, -4 }, { -12, 10, -3 }, { -7747, 10, -4 }, { 9888, 10, -4 }, { 8903, 10, -4 }, { -8738, 10, -4 }, { 9165, 10, -4 }, { -8481, 10, -4 }, { 9044, 10, -4 }, { -8561, 10, -4 }, { 9565, 10, -4 }, { -8043, 10, -4 }, { -8477, 10, -4 }, { 9059, 10, -4 }, { 9806, 10, -4 }, { -7741, 10, -4 }, { -10162, 10, -4 }, { 74, 10, -2 }, { -8739, 10, -4 }, { 8807, 10, -4 }, { -9064, 10, -4 }, { 8507, 10, -4 }, { 8648, 10, -4 }, { -8916, 10, -4 }, { 8297, 10, -4 }, { -9518, 10, -4 }, { -1763, 10, -4 }, { 7113, 10, -4 }, { -10584, 10, -4 }, { 1014, 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 "00A9F7FD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -839, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20356, 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 { "11315181 36 18343023294557324777", "12091667 2 17530684304246806301", "13533116 47 17023171696152319512", "13885169 127 18412545384083924545", "14123256 10 18410575080373386372", "14251764 18 17748823007996172146", "14251764 46 18410575084663078915", "16120349 18 17822294630756178468", "17834076 25 18410292510180021729", "18006028 8 18413107259979257528", "21150785 3 17530684307787367132", "21315763 28 18409448081414274148", "22224240 67 17240763995417879698", "232437 2 18411982468189697583", "23521765 1 18341894090834051076", "246663 6 17561084705026364884", "28498 318 17131835348473580244", "33684 2 18410573980856483848", "4325135 7 18261110772671145334", "59567204 34 18200876163756020865", "67123 10 18409449198284742420", "8209 1 18410573985156732384" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31753, 10, -2 }, { 3129, 10, -2 }, { 88, 10, -2 }, { 61, 10, -2 }, { 1133, 10, -2 }, { 9, 10, -2 }, { 0, 10, 0 }, { 105, 10, -2 }, { 8, 10, -1 }, { -65, 10, -2 }, { 0, 10, 0 }, { 1, 10, -1 }, { -1, 10, -2 }, { -4, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 574107, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2034, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 89, 86, 197, 242, 58, 117, 203, 129, 10, 52, 6, 205, 207, 175, 227, 187, 49, 218, 225, 138, 182, 37, 211, 28, 245, 199, 246, 112, 237, 161, 68, 143, 104, 79, 14, 131, 88, 22, 160, 78, 91, 109, 85, 137, 39, 132, 70, 239, 228, 41, 83, 248, 61, 146, 3, 123, 38, 54, 17, 118, 157, 122, 234, 100, 87, 31, 192, 247, 196, 165, 190, 82, 212, 154, 33, 189, 163, 11, 177, 5, 168, 151, 133, 113, 29, 116, 30, 121, 216, 69, 220, 202, 47, 114, 126, 241, 142, 74, 171, 164, 149, 209, 115, 180, 159, 20, 172, 25, 48, 42, 62, 95, 147, 194, 230, 77, 156, 183, 140, 141, 8, 103, 200, 235, 92, 229, 81, 65, 7, 185, 130, 99, 67, 244, 214, 56, 12, 53, 98, 36, 23, 124, 243, 232, 45, 215, 4, 231, 204, 84, 105, 66, 148, 24, 35, 73, 206, 93, 16, 249, 195, 40, 191, 46, 71, 15, 101, 238, 221, 127, 158, 210, 80, 188, 226, 217, 125, 50, 119, 173, 162, 90, 184, 51, 43, 55, 213, 240, 223, 27, 9, 32, 167, 75, 208, 152, 179, 44, 34, 186, 144, 102, 153, 166, 76, 26, 2, 136, 94, 64, 150, 222, 108, 198, 106, 72, 145, 178, 19, 63, 139, 120, 107, 174, 134, 193, 176, 219, 60, 59, 21, 110, 111, 135, 236, 97, 13, 233, 96, 128, 18, 155, 170, 201, 169, 224, 57, 181 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.65", "14 0.06", "16 0.66", "2 -0.57", "44 0.5" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 12, 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 { "4", "1 1 acceptor", "1 15 hydrophobe", "1 2 acceptor", "3 1 2 16 anion" } } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 6, covalent-unit 1, tautomers 1 } } }