PC-Compounds ::= { { id { id cid 17242 }, 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 }, element { s, s, s, p, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 4, 4, 5, 6, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 7, 8, 10, 4, 9, 4, 5, 6, 12, 13, 9, 16, 17, 18, 19, 11, 20, 21, 22, 23, 24, 14, 25, 26, 15, 27, 28, 29, 30, 31, 32, 33, 34 }, order { double, single, single, 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 } }, stereo { tetrahedral { center 1, above 7, top 8, bottom 10, below -1, parity any, 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 }, conformers { { x { { -34113, 10, -4 }, { 4951, 10, -4 }, { 39714, 10, -4 }, { 23516, 10, -4 }, { 2505, 10, -3 }, { 21346, 10, -4 }, { -34668, 10, -4 }, { -21417, 10, -4 }, { -7599, 10, -4 }, { -4812, 10, -3 }, { -61278, 10, -4 }, { 27203, 10, -4 }, { 1946, 10, -3 }, { 28236, 10, -4 }, { 17718, 10, -4 }, { -23677, 10, -4 }, { -22239, 10, -4 }, { -6917, 10, -4 }, { -5411, 10, -4 }, { -4674, 10, -3 }, { -48154, 10, -4 }, { -63, 10, -1 }, { -61487, 10, -4 }, { -69587, 10, -4 }, { 36456, 10, -4 }, { 1887, 10, -3 }, { 10595, 10, -4 }, { 28154, 10, -4 }, { 29893, 10, -4 }, { 19086, 10, -4 }, { 36474, 10, -4 }, { 1624, 10, -3 }, { 26493, 10, -4 }, { 9107, 10, -4 } }, y { { 2415, 10, -4 }, { 2801, 10, -4 }, { -2501, 10, -4 }, { -545, 10, -4 }, { 11133, 10, -4 }, { -13226, 10, -4 }, { -11991, 10, -4 }, { 3855, 10, -4 }, { 1617, 10, -4 }, { 5634, 10, -4 }, { 5273, 10, -4 }, { 24614, 10, -4 }, { -26286, 10, -4 }, { 33174, 10, -4 }, { -35967, 10, -4 }, { -3561, 10, -4 }, { 13887, 10, -4 }, { -8267, 10, -4 }, { 9062, 10, -4 }, { 15502, 10, -4 }, { -1869, 10, -4 }, { -4544, 10, -4 }, { 12747, 10, -4 }, { 7359, 10, -4 }, { 2541, 10, -3 }, { 28032, 10, -4 }, { -26452, 10, -4 }, { -29214, 10, -4 }, { 43666, 10, -4 }, { 32414, 10, -4 }, { 29761, 10, -4 }, { -46165, 10, -4 }, { -35796, 10, -4 }, { -33133, 10, -4 } }, z { { 4836, 10, -4 }, { -15169, 10, -4 }, { -16224, 10, -4 }, { -5327, 10, -4 }, { 6017, 10, -4 }, { 4766, 10, -4 }, { 8836, 10, -4 }, { -8157, 10, -4 }, { -2262, 10, -4 }, { -6133, 10, -4 }, { 1365, 10, -4 }, { 2182, 10, -4 }, { -43, 10, -3 }, { 14624, 10, -4 }, { 11077, 10, -4 }, { -15897, 10, -4 }, { -12479, 10, -4 }, { 2398, 10, -4 }, { 5467, 10, -4 }, { -1066, 10, -3 }, { -14102, 10, -4 }, { 5903, 10, -4 }, { 9367, 10, -4 }, { -5446, 10, -4 }, { -3589, 10, -4 }, { -4024, 10, -4 }, { -6835, 10, -4 }, { -638, 10, -3 }, { 12025, 10, -4 }, { 20592, 10, -4 }, { 2098, 10, -3 }, { 7417, 10, -4 }, { 17624, 10, -4 }, { 17219, 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 "0000435A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 518, 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 { 5074, 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 { "10366900 7 18335712619494036189", "13533116 47 18335703781115927411", "13583140 156 18411985771625768109", "13955234 65 18410289194734587507", "14178342 30 18042964466159954059", "15142526 21 17983847058628899553", "20369508 70 18339075978244948807", "20645477 70 18202846556456987837", "21503847 285 18131638889102285268", "23532345 1 18413103996157365241", "23557571 272 16081653274969718007", "23558518 356 17836355322257719310", "23559900 14 18187089455377352093", "239999 70 18130793373081415079", "31174 14 18338227159425908815", "495365 180 18409162238170623233", "633830 44 18271240633364266421", "81228 2 17469033823561984630", "9999458 23 18411420630975535468" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30648, 10, -2 }, { 1029, 10, -2 }, { 338, 10, -2 }, { 142, 10, -2 }, { 1845, 10, -2 }, { 88, 10, -2 }, { -19, 10, -2 }, { -241, 10, -2 }, { -42, 10, -2 }, { -554, 10, -2 }, { 251, 10, -2 }, { -114, 10, -2 }, { -16, 10, -2 }, { 9, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 506488, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 212, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 111, 191, 59, 5, 28, 186, 21, 37, 76, 70, 139, 19, 200, 86, 36, 16, 84, 166, 45, 129, 118, 35, 53, 207, 146, 49, 184, 153, 167, 48, 7, 23, 100, 124, 58, 130, 81, 115, 27, 102, 89, 145, 121, 31, 180, 106, 149, 32, 82, 119, 210, 144, 203, 136, 105, 205, 197, 140, 54, 47, 137, 50, 138, 93, 43, 122, 199, 85, 77, 74, 182, 33, 39, 201, 171, 17, 61, 195, 107, 80, 160, 51, 72, 99, 161, 103, 113, 148, 154, 42, 112, 92, 168, 109, 196, 38, 123, 73, 108, 62, 159, 190, 194, 142, 64, 88, 26, 165, 52, 95, 40, 170, 193, 110, 163, 10, 66, 25, 30, 34, 173, 209, 128, 44, 41, 15, 188, 120, 117, 134, 90, 67, 104, 116, 97, 151, 172, 78, 185, 132, 192, 211, 204, 157, 152, 2, 141, 101, 91, 57, 176, 3, 156, 131, 114, 11, 55, 14, 155, 6, 202, 187, 183, 208, 94, 158, 68, 125, 96, 22, 143, 9, 79, 75, 206, 12, 133, 177, 69, 169, 65, 83, 18, 127, 29, 8, 56, 126, 174, 178, 13, 150, 87, 181, 4, 164, 46, 71, 20, 98, 175, 198, 162, 24, 60, 135, 189, 63, 147, 179 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 0.11", "10 0.19", "12 0.28", "13 0.28", "2 -0.48", "3 -0.68", "4 1.47", "5 -0.55", "6 -0.55", "7 -0.5", "8 0.19", "9 0.23" } }, { 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 { 9, 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 { "1", "1 7 acceptor" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }