PC-Compound ::= { id { id cid 717152 }, 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 }, element { s, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 12, 19, 11, 20, 21, 9, 10, 11, 20, 21, 34, 8, 19, 21, 35, 13, 22, 23, 14, 15, 12, 24, 25, 26, 27, 28, 16, 29, 17, 30, 18, 31, 18, 32, 33, 20 }, order { single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -18786, 10, -4 }, { 4051, 10, -4 }, { -38108, 10, -4 }, { -3359, 10, -3 }, { 17963, 10, -4 }, { -36163, 10, -4 }, { -16667, 10, -4 }, { -20686, 10, -4 }, { 24915, 10, -4 }, { 2255, 10, -3 }, { 6933, 10, -4 }, { -1352, 10, -4 }, { 36291, 10, -4 }, { 13324, 10, -4 }, { 35832, 10, -4 }, { 17736, 10, -4 }, { 40245, 10, -4 }, { 31196, 10, -4 }, { -22352, 10, -4 }, { -32991, 10, -4 }, { -30342, 10, -4 }, { 18189, 10, -4 }, { 28602, 10, -4 }, { -1157, 10, -4 }, { 268, 10, -3 }, { 43132, 10, -4 }, { 32257, 10, -4 }, { 42143, 10, -4 }, { 2752, 10, -4 }, { 43251, 10, -4 }, { 10678, 10, -4 }, { 50713, 10, -4 }, { 34625, 10, -4 }, { -43306, 10, -4 }, { -15956, 10, -4 } }, y { { -25291, 10, -4 }, { -12379, 10, -4 }, { -9841, 10, -4 }, { 28464, 10, -4 }, { -10347, 10, -4 }, { 9583, 10, -4 }, { -2564, 10, -4 }, { 10179, 10, -4 }, { -18212, 10, -4 }, { 3112, 10, -4 }, { -15552, 10, -4 }, { -25913, 10, -4 }, { -26278, 10, -4 }, { 12243, 10, -4 }, { 5872, 10, -4 }, { 25177, 10, -4 }, { 18804, 10, -4 }, { 28456, 10, -4 }, { -8901, 10, -4 }, { -3444, 10, -4 }, { 16832, 10, -4 }, { -25135, 10, -4 }, { -11431, 10, -4 }, { -24313, 10, -4 }, { -3584, 10, -3 }, { -20676, 10, -4 }, { -34354, 10, -4 }, { -30939, 10, -4 }, { 10129, 10, -4 }, { -1074, 10, -4 }, { 32714, 10, -4 }, { 21387, 10, -4 }, { 38535, 10, -4 }, { 14211, 10, -4 }, { 14835, 10, -4 } }, z { { 2265, 10, -4 }, { 16361, 10, -4 }, { 15742, 10, -4 }, { -9293, 10, -4 }, { -2351, 10, -4 }, { 3451, 10, -4 }, { -1195, 10, -3 }, { -14116, 10, -4 }, { -12655, 10, -4 }, { 556, 10, -4 }, { 4794, 10, -4 }, { -266, 10, -3 }, { -6744, 10, -4 }, { 4863, 10, -4 }, { -1174, 10, -4 }, { 7666, 10, -4 }, { 163, 10, -3 }, { 6049, 10, -4 }, { -2315, 10, -4 }, { 6704, 10, -4 }, { -6822, 10, -4 }, { -17733, 10, -4 }, { -20445, 10, -4 }, { -13454, 10, -4 }, { -457, 10, -4 }, { -363, 10, -4 }, { -519, 10, -4 }, { -14738, 10, -4 }, { 5947, 10, -4 }, { -481, 10, -3 }, { 11035, 10, -4 }, { 311, 10, -4 }, { 8201, 10, -4 }, { 8998, 10, -4 }, { -21796, 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 "000AF16000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 772758, 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 { 40639, 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 18127707134242121041", "10498660 4 18191289680042335167", "10608611 8 18411136973907472606", "1100329 8 17621889690891957176", "11715629 250 18340206396325348978", "12623949 98 17913239652183824199", "128993 33 18334008385071532533", "13134695 92 17274249540374083138", "13464514 151 18411699881406846348", "14223421 5 18337956795730189087", "14251757 17 18339085895577383146", "14386348 128 18409735083691810229", "14713325 29 18049162473556737874", "15238133 3 17611459735963631056", "18186145 218 18130795576700337294", "18219364 16 18410293588543860761", "18981168 100 18341597235859171515", "20233049 118 18118406133597188366", "21279426 13 18411986819972354510", "21524375 3 18124590049153513066", "23175994 123 18055365634265839654", "23503958 25 18261123949683491893", "23557571 272 17896886654107869171", "23559900 14 18270400474286712022", "238 59 18125687232777061949", "25 1 18342176717363228472", "3323516 105 18411711979986873294", "3524813 1 18189337870619502189", "6049 1 18334584520579593543", "6287921 2 18190190163819444532", "81228 2 16399413604755779266", "9862522 239 18124573509250157072" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39849, 10, -2 }, { 751, 10, -2 }, { 37, 10, -1 }, { 119, 10, -2 }, { 73, 10, -2 }, { 15, 10, -2 }, { -3, 10, -2 }, { 301, 10, -2 }, { -12, 10, -2 }, { -141, 10, -2 }, { 37, 10, -2 }, { 6, 10, -1 }, { -6, 10, -2 }, { 189, 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 { 826465, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2268, 10, -1 } } } } }, 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, 155, 276, 208, 6, 96, 158, 24, 289, 189, 185, 283, 159, 212, 104, 284, 183, 95, 279, 220, 150, 197, 244, 213, 110, 239, 16, 253, 246, 273, 274, 254, 209, 210, 205, 5, 73, 78, 146, 4, 264, 228, 161, 61, 20, 258, 54, 75, 262, 69, 145, 125, 171, 178, 80, 236, 147, 135, 182, 152, 134, 70, 184, 118, 172, 32, 278, 40, 112, 101, 163, 285, 14, 66, 23, 27, 44, 166, 119, 265, 81, 2, 98, 68, 62, 199, 280, 149, 222, 229, 59, 196, 25, 291, 76, 48, 169, 57, 194, 186, 206, 175, 117, 148, 105, 50, 15, 13, 224, 38, 137, 187, 261, 250, 71, 92, 85, 74, 165, 144, 259, 179, 89, 251, 286, 49, 277, 266, 111, 230, 160, 235, 126, 83, 157, 35, 136, 91, 129, 82, 64, 263, 162, 33, 21, 138, 115, 223, 84, 255, 60, 26, 131, 121, 181, 29, 257, 97, 114, 37, 10, 128, 247, 241, 116, 188, 242, 214, 201, 52, 268, 270, 123, 142, 211, 190, 234, 156, 216, 51, 191, 248, 42, 132, 170, 140, 168, 267, 124, 18, 19, 231, 252, 100, 151, 106, 193, 204, 41, 271, 94, 65, 180, 249, 47, 43, 11, 287, 108, 192, 207, 141, 90, 86, 269, 55, 198, 87, 109, 31, 238, 154, 275, 281, 288, 7, 17, 243, 195, 113, 34, 177, 12, 79, 173, 88, 8, 58, 167, 46, 127, 237, 93, 226, 122, 133, 215, 200, 245, 272, 72, 219, 120, 130, 22, 139, 30, 53, 233, 174, 45, 39, 227, 203, 28, 103, 176, 260, 9, 232, 202, 153, 240, 164, 77, 107, 290, 3, 67, 143, 221, 102, 282, 56, 217, 99, 256, 218, 225, 63, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "27", "1 -0.37", "10 0.12", "11 0.57", "12 0.29", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.59", "2 -0.57", "20 0.63", "21 0.69", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "35 0.37", "4 -0.57", "5 -0.48", "6 -0.49", "7 -0.51", "8 -0.37", "9 0.3" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 acceptor", "1 8 donor", "6 10 14 15 16 17 18 rings", "6 6 7 8 19 20 21 rings" } } }, count { heavy-atom 21, 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 6 } }