PC-Compounds ::= { { id { id cid 55016596 }, 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 }, element { o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 3, value -1 }, { aid 5, value 1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 5, 5, 6, 6, 9, 11, 10, 12, 14, 9, 15, 16, 10, 18, 12, 13, 19, 17, 20, 21, 15, 22, 23, 24, 25, 26, 27, 28, 29 }, order { single, double, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 6, lbottom 13, right 12, rtop 19, rbottom 7, parity opposite, type planar } }, 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 }, conformers { { x { { -35899, 10, -4 }, { -3158, 10, -3 }, { 38541, 10, -4 }, { 47066, 10, -4 }, { -29934, 10, -4 }, { 37777, 10, -4 }, { 1372, 10, -4 }, { -25498, 10, -4 }, { -20998, 10, -4 }, { -7563, 10, -4 }, { 24924, 10, -4 }, { 15513, 10, -4 }, { 2433, 10, -3 }, { -3128, 10, -4 }, { -16563, 10, -4 }, { -39826, 10, -4 }, { 21466, 10, -4 }, { -4055, 10, -4 }, { 17791, 10, -4 }, { 33572, 10, -4 }, { 16414, 10, -4 }, { 3717, 10, -4 }, { -19893, 10, -4 }, { -42793, 10, -4 }, { -46308, 10, -4 }, { -41633, 10, -4 }, { 11961, 10, -4 }, { 29385, 10, -4 }, { 20874, 10, -4 } }, y { { -14963, 10, -4 }, { -20242, 10, -4 }, { -9448, 10, -4 }, { 5972, 10, -4 }, { -12908, 10, -4 }, { -951, 10, -4 }, { 6925, 10, -4 }, { 10666, 10, -4 }, { -1882, 10, -4 }, { -3752, 10, -4 }, { 1063, 10, -4 }, { 4967, 10, -4 }, { -2268, 10, -4 }, { 19474, 10, -4 }, { 21344, 10, -4 }, { 13008, 10, -4 }, { -17007, 10, -4 }, { -13545, 10, -4 }, { 6845, 10, -4 }, { 619, 10, -4 }, { 3654, 10, -4 }, { 27892, 10, -4 }, { 31188, 10, -4 }, { 6652, 10, -4 }, { 10948, 10, -4 }, { 2339, 10, -3 }, { -20084, 10, -4 }, { -23364, 10, -4 }, { -18891, 10, -4 } }, z { { 13521, 10, -4 }, { -7344, 10, -4 }, { 13757, 10, -4 }, { 54, 10, -3 }, { 2689, 10, -4 }, { 4824, 10, -4 }, { 4152, 10, -4 }, { -2355, 10, -4 }, { 1749, 10, -4 }, { 5003, 10, -4 }, { -1115, 10, -4 }, { 7584, 10, -4 }, { -15674, 10, -4 }, { 48, 10, -4 }, { -3208, 10, -4 }, { -5911, 10, -4 }, { -1826, 10, -3 }, { 8217, 10, -4 }, { 18061, 10, -4 }, { -20825, 10, -4 }, { -20433, 10, -4 }, { -662, 10, -4 }, { -6388, 10, -4 }, { -14319, 10, -4 }, { 267, 10, -3 }, { -891, 10, -3 }, { -13784, 10, -4 }, { -14161, 10, -4 }, { -29028, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "03477C9400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 528696, 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 { 40758, 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 { "10062212 137 18041550378094701123", "10366900 7 17346589764386836216", "12553582 1 18268443497490292015", "13296908 3 18059864926093278862", "14115302 16 17895194355209180557", "14386348 63 18131072614675008117", "15219456 202 18059299768421087886", "15375358 24 18130781222677073557", "16945 1 18264214621214404533", "19141452 34 18059582429510775375", "20201158 50 18131630045774964404", "20279233 1 18131632257493081453", "204376 136 16916485048449654240", "20645476 183 17386021520071445651", "20645477 56 18339082579857992217", "20645477 70 16988000462368504244", "21061003 4 17346877875061730016", "21069387 34 17022623057378126530", "22802520 49 18199199381687234557", "23402539 116 18260260859105170244", "23526113 38 17916578726708538088", "23557571 272 18410863156894406452", "23559900 14 18269278976382990910", "2748010 2 18200323117031001319", "77492 1 17240207603563027336", "81228 2 18056488252754579056", "9709674 26 18128817452044400500" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31641, 10, -2 }, { 773, 10, -2 }, { 198, 10, -2 }, { 127, 10, -2 }, { 305, 10, -2 }, { 22, 10, -2 }, { 22, 10, -2 }, { 123, 10, -2 }, { -51, 10, -2 }, { -166, 10, -2 }, { 37, 10, -2 }, { 72, 10, -2 }, { 55, 10, -2 }, { 96, 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 { 656996, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1816, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.01.18" }, value ivec { 1, 14, 16, 6, 13, 19, 17, 15, 12, 11, 7, 10, 5, 9, 8, 18, 4, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.52", "10 -0.15", "11 0.07", "12 -0.18", "13 0.14", "14 -0.15", "15 -0.15", "16 0.14", "18 0.15", "19 0.15", "2 -0.52", "22 0.15", "23 0.15", "3 -0.52", "4 -0.52", "5 0.91", "6 0.84", "7 0.03", "8 -0.14", "9 0.13" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4, 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 { "8", "1 1 acceptor", "1 1 anion", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "6 7 8 9 10 14 15 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }