PC-Compound ::= { id { id cid 439184 }, 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 }, element { p, o, o, o, o, o, o, o, o, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14 }, aid2 { 2, 7, 8, 9, 12, 10, 21, 11, 22, 13, 14, 23, 24, 25, 11, 12, 15, 13, 16, 17, 18, 14, 19, 20 }, order { single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 11, bottom 12, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 4, top 13, bottom 10, below 16, parity counterclockwise, 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 }, conformers { { x { { -30316, 10, -4 }, { -17689, 10, -4 }, { -227, 10, -4 }, { 16626, 10, -4 }, { 26535, 10, -4 }, { 3369, 10, -3 }, { -31885, 10, -4 }, { -24232, 10, -4 }, { -42745, 10, -4 }, { 4879, 10, -4 }, { 18357, 10, -4 }, { -5539, 10, -4 }, { 24576, 10, -4 }, { 27971, 10, -4 }, { 5985, 10, -4 }, { 25381, 10, -4 }, { -2165, 10, -4 }, { -7559, 10, -4 }, { 18876, 10, -4 }, { 35044, 10, -4 }, { -8784, 10, -4 }, { 25461, 10, -4 }, { 42217, 10, -4 }, { -39411, 10, -4 }, { -30257, 10, -4 } }, y { { -504, 10, -3 }, { 2246, 10, -4 }, { 23464, 10, -4 }, { 18516, 10, -4 }, { -5973, 10, -4 }, { -23009, 10, -4 }, { 2641, 10, -4 }, { -19414, 10, -4 }, { -5639, 10, -4 }, { 10402, 10, -4 }, { 11519, 10, -4 }, { 3189, 10, -4 }, { -2111, 10, -4 }, { -10791, 10, -4 }, { 5356, 10, -4 }, { 17348, 10, -4 }, { -6881, 10, -4 }, { 881, 10, -3 }, { -13143, 10, -4 }, { -5552, 10, -4 }, { 22349, 10, -4 }, { 20093, 10, -4 }, { -20951, 10, -4 }, { 326, 10, -4 }, { -26218, 10, -4 } }, z { { 376, 10, -4 }, { -6587, 10, -4 }, { -10554, 10, -4 }, { 11702, 10, -4 }, { 1394, 10, -3 }, { -5347, 10, -4 }, { 14519, 10, -4 }, { 4605, 10, -4 }, { -8015, 10, -4 }, { -7746, 10, -4 }, { -535, 10, -4 }, { 785, 10, -4 }, { 2412, 10, -4 }, { -9554, 10, -4 }, { -17402, 10, -4 }, { -6597, 10, -4 }, { 3394, 10, -4 }, { 9959, 10, -4 }, { -15114, 10, -4 }, { -16039, 10, -4 }, { -15042, 10, -4 }, { 15448, 10, -4 }, { -1148, 10, -4 }, { 20367, 10, -4 }, { 8296, 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 "0006B39000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -181482, 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 { 55884, 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 { "10751810 167 16443063881244131693", "12006461 19 18201444627539484422", "12932764 1 17748826349602073411", "13296908 3 17822008757004494705", "13533116 47 18202003261546573803", "13571099 22 18408602595626843485", "14252887 29 18408887360295262848", "15501101 241 18341612633322410140", "19766037 51 17458637700128095953", "20279233 1 17604422011400803009", "20281407 28 18409451345341090164", "20339313 130 18187941593805133269", "20645477 70 18334287712648939495", "20711985 344 17897725357919841396", "20871998 22 18410289182002484028", "21524375 3 16526393968816866925", "230 275 11959739265132148944", "23557571 272 17458894964738520340", "3248919 1 18272373126362159179", "449060 23 18336551525364741114", "6333272 397 12103557623781194295", "7364860 26 18192719070564855060", "74978 22 18187932845394263357", "81228 2 17968933068135098005", "94968 8 18333454244127748750" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24501, 10, -2 }, { 649, 10, -2 }, { 203, 10, -2 }, { 118, 10, -2 }, { 422, 10, -2 }, { 0, 10, 0 }, { -24, 10, -2 }, { -355, 10, -2 }, { -13, 10, -2 }, { -126, 10, -2 }, { 28, 10, -2 }, { -8, 10, -2 }, { 17, 10, -2 }, { 43, 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 { 456972, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1531, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 135, 8, 114, 7, 148, 52, 173, 18, 131, 147, 151, 58, 149, 9, 75, 160, 95, 184, 157, 170, 62, 37, 169, 118, 143, 101, 153, 2, 126, 142, 25, 74, 141, 67, 99, 181, 196, 124, 48, 65, 119, 136, 180, 40, 91, 81, 26, 156, 13, 72, 144, 17, 138, 3, 174, 80, 108, 185, 122, 88, 120, 167, 6, 5, 158, 159, 38, 39, 60, 10, 47, 44, 84, 20, 172, 150, 53, 23, 66, 54, 164, 29, 19, 137, 32, 24, 64, 162, 92, 59, 34, 192, 93, 14, 22, 176, 177, 129, 105, 82, 168, 191, 112, 28, 33, 183, 161, 85, 43, 90, 139, 155, 35, 106, 100, 96, 55, 187, 89, 98, 128, 77, 83, 145, 186, 195, 86, 50, 41, 49, 190, 51, 31, 56, 179, 11, 12, 146, 110, 171, 21, 163, 102, 78, 79, 175, 123, 104, 113, 42, 73, 193, 178, 4, 189, 16, 94, 130, 107, 70, 125, 15, 117, 63, 30, 182, 154, 27, 109, 121, 134, 61, 140, 36, 194, 69, 127, 188, 133, 103, 46, 45, 152, 71, 57, 111, 97, 165, 76, 166, 116, 132, 68, 87, 115 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "19", "1 1.51", "10 0.28", "11 0.34", "12 0.28", "13 0.45", "14 0.34", "2 -0.55", "21 0.4", "22 0.4", "23 0.4", "24 0.5", "25 0.5", "3 -0.68", "4 -0.68", "5 -0.57", "6 -0.68", "7 -0.77", "8 -0.77", "9 -0.7" } }, { 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 { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 7 8 9 anion" } } }, count { heavy-atom 14, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } }