PC-Compound ::= { id { id cid 5859730 }, 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 }, element { o, o, o, o, o, n, 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, h, h }, charge { { aid 4, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 17, 18, 18, 18, 19, 19, 19, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 19, 21, 16, 20, 9, 9, 8, 12, 30, 11, 16, 20, 34, 22, 11, 12, 13, 15, 16, 14, 27, 17, 18, 17, 28, 29, 31, 32, 33, 20, 35, 36, 22, 23, 24, 25, 37, 26, 38, 26, 39, 40 }, order { single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 22494, 10, -4 }, { -50658, 10, -4 }, { -2937, 10, -4 }, { 27257, 10, -4 }, { 15416, 10, -4 }, { -2277, 10, -3 }, { -49073, 10, -4 }, { -9379, 10, -4 }, { 25411, 10, -4 }, { -26593, 10, -4 }, { -38984, 10, -4 }, { -29873, 10, -4 }, { -14483, 10, -4 }, { -14518, 10, -4 }, { -38465, 10, -4 }, { -44337, 10, -4 }, { -26768, 10, -4 }, { -2307, 10, -4 }, { 13993, 10, -4 }, { -224, 10, -4 }, { 33393, 10, -4 }, { 34975, 10, -4 }, { 42779, 10, -4 }, { 46124, 10, -4 }, { 53927, 10, -4 }, { 55601, 10, -4 }, { -5425, 10, -4 }, { -47438, 10, -4 }, { -26227, 10, -4 }, { -272, 10, -2 }, { 491, 10, -4 }, { -4122, 10, -4 }, { 6274, 10, -4 }, { -71, 10, -2 }, { 14195, 10, -4 }, { 173, 10, -2 }, { 41645, 10, -4 }, { 47781, 10, -4 }, { 61316, 10, -4 }, { 64286, 10, -4 } }, y { { 14776, 10, -4 }, { 21568, 10, -4 }, { 21897, 10, -4 }, { -25296, 10, -4 }, { -7074, 10, -4 }, { 21901, 10, -4 }, { -1681, 10, -4 }, { 21582, 10, -4 }, { -12998, 10, -4 }, { -2315, 10, -4 }, { -9406, 10, -4 }, { 10589, 10, -4 }, { -9374, 10, -4 }, { -2284, 10, -3 }, { -24153, 10, -4 }, { 11199, 10, -4 }, { -30154, 10, -4 }, { -31034, 10, -4 }, { 21249, 10, -4 }, { 21609, 10, -4 }, { 8129, 10, -4 }, { -5517, 10, -4 }, { 15369, 10, -4 }, { -12032, 10, -4 }, { 8853, 10, -4 }, { -4847, 10, -4 }, { -4001, 10, -4 }, { -29728, 10, -4 }, { -41002, 10, -4 }, { 30967, 10, -4 }, { -36956, 10, -4 }, { -37867, 10, -4 }, { -2478, 10, -3 }, { 21509, 10, -4 }, { 16166, 10, -4 }, { 31608, 10, -4 }, { 26057, 10, -4 }, { -22691, 10, -4 }, { 1445, 10, -3 }, { -9914, 10, -4 } }, z { { 6503, 10, -4 }, { 2166, 10, -4 }, { 14425, 10, -4 }, { 12456, 10, -4 }, { 15573, 10, -4 }, { -4771, 10, -4 }, { 229, 10, -3 }, { -7899, 10, -4 }, { 10859, 10, -4 }, { -3279, 10, -4 }, { -43, 10, -4 }, { -2753, 10, -4 }, { -6129, 10, -4 }, { -5812, 10, -4 }, { 169, 10, -4 }, { 822, 10, -4 }, { -2598, 10, -4 }, { -8668, 10, -4 }, { -2725, 10, -4 }, { 2449, 10, -4 }, { 1401, 10, -4 }, { 3457, 10, -4 }, { -5846, 10, -4 }, { -1817, 10, -4 }, { -11122, 10, -4 }, { -9106, 10, -4 }, { -8598, 10, -4 }, { 2529, 10, -4 }, { -2478, 10, -4 }, { -3928, 10, -4 }, { 109, 10, -4 }, { -17035, 10, -4 }, { -11348, 10, -4 }, { -1778, 10, -3 }, { -12453, 10, -4 }, { -4085, 10, -4 }, { -7417, 10, -4 }, { -466, 10, -4 }, { -16781, 10, -4 }, { -13212, 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 "0059699200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 758941, 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 { 67763, 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 { "10369192 42 16839638149144248528", "10616163 171 18410011073990061031", "10759866 29 18261110725806533882", "107951 10 17603868858763643441", "11014199 57 17618782900170122886", "11513181 2 17987797406407679431", "12166972 35 11887661879832323329", "12467345 10 18333455348129263236", "12553582 1 18337658793629730596", "12788726 201 17916871192512302120", "13402501 40 18272657826674933654", "14114211 80 18129956606294710431", "14117953 113 17689143518158146284", "14251757 5 18340775926532807654", "14289585 56 17241050895207135940", "14617045 38 18408047307536446905", "14790565 3 18267872683467965521", "14840074 17 18114756953246669189", "15196674 1 18411136965364932892", "15415430 112 18410291432238299416", "15537594 2 18187651292586019193", "15721738 202 16300659687616784595", "1813 80 17385715954222739477", "19319366 153 17967247581503129098", "21857420 4 15329782236009370382", "221357 26 18268148841079776950", "23559900 14 18272928358297091624", "3004659 81 18408043996760311500", "338550 245 18261398883657431516", "350125 39 18411420653004161879", "3680242 22 18266744571378197907", "463206 1 18261680358507560664", "474144 1 17968924285248627706", "6823239 73 18201148949401137120" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4858, 10, -1 }, { 1156, 10, -2 }, { 356, 10, -2 }, { 103, 10, -2 }, { 548, 10, -2 }, { 101, 10, -2 }, { -2, 10, -1 }, { -33, 10, -2 }, { 166, 10, -2 }, { -223, 10, -2 }, { 9, 10, -2 }, { 75, 10, -2 }, { 12, 10, -2 }, { -71, 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 { 1060997, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2636, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 27, 204, 20, 77, 67, 221, 162, 11, 240, 179, 12, 131, 218, 161, 57, 203, 152, 130, 194, 9, 29, 123, 14, 156, 172, 134, 55, 34, 7, 138, 92, 220, 147, 76, 119, 165, 52, 48, 42, 143, 21, 74, 121, 226, 89, 109, 155, 140, 160, 39, 117, 182, 83, 158, 87, 237, 86, 13, 190, 197, 239, 37, 22, 25, 163, 215, 19, 62, 187, 26, 100, 5, 185, 247, 184, 125, 35, 98, 50, 33, 171, 124, 205, 6, 167, 4, 180, 73, 15, 196, 145, 63, 79, 251, 135, 146, 115, 201, 58, 174, 207, 132, 127, 93, 217, 84, 64, 233, 102, 53, 223, 213, 59, 106, 252, 216, 188, 103, 75, 141, 24, 56, 241, 40, 245, 16, 88, 71, 8, 128, 189, 1, 90, 129, 210, 54, 108, 222, 153, 78, 85, 137, 209, 43, 72, 139, 31, 206, 81, 118, 38, 229, 168, 193, 219, 230, 112, 166, 170, 69, 249, 122, 177, 186, 104, 61, 94, 159, 181, 148, 164, 44, 70, 157, 149, 192, 68, 136, 208, 183, 224, 60, 30, 227, 17, 250, 32, 66, 10, 49, 173, 238, 202, 47, 243, 214, 3, 200, 212, 195, 41, 154, 151, 80, 169, 101, 113, 225, 51, 99, 82, 65, 211, 96, 176, 46, 178, 236, 234, 36, 116, 175, 91, 150, 18, 28, 111, 244, 228, 246, 105, 97, 142, 107, 120, 231, 198, 242, 232, 191, 144, 133, 199, 114, 248, 126, 110, 23, 45, 95, 235 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "35", "1 -0.36", "10 0.01", "11 0.42", "12 0.11", "13 -0.15", "14 -0.14", "15 -0.14", "16 0.77", "17 -0.15", "18 0.14", "19 0.34", "2 -0.57", "20 0.57", "21 0.08", "22 0.13", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.4", "34 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.52", "40 0.15", "5 -0.52", "6 -0.52", "7 -0.66", "8 -0.41", "9 0.91" } }, { 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 { 7, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 donor", "5 7 10 11 12 16 rings", "6 10 11 13 14 15 17 rings", "6 21 22 23 24 25 26 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 9 } }