PC-Compounds ::= { { id { id cid 58291262 }, 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, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 19, 20, 20, 20, 21, 21 }, aid2 { 6, 7, 9, 18, 18, 6, 8, 6, 9, 10, 8, 11, 12, 13, 14, 22, 16, 23, 17, 24, 15, 25, 15, 26, 27, 17, 28, 29, 19, 20, 21, 30, 31, 32, 33, 34 }, order { single, single, single, single, double, double, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, 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 }, conformers { { x { { -10759, 10, -4 }, { 17065, 10, -4 }, { 19613, 10, -4 }, { -9777, 10, -4 }, { 1147, 10, -3 }, { -2595, 10, -4 }, { -25356, 10, -4 }, { -22857, 10, -4 }, { 20849, 10, -4 }, { 15632, 10, -4 }, { -38102, 10, -4 }, { -33507, 10, -4 }, { 34391, 10, -4 }, { 29175, 10, -4 }, { 38554, 10, -4 }, { -48467, 10, -4 }, { -46222, 10, -4 }, { 16783, 10, -4 }, { 12588, 10, -4 }, { 12008, 10, -4 }, { 9513, 10, -4 }, { 8517, 10, -4 }, { -39928, 10, -4 }, { -31864, 10, -4 }, { 41758, 10, -4 }, { 32416, 10, -4 }, { 49097, 10, -4 }, { -58409, 10, -4 }, { -54405, 10, -4 }, { 4874, 10, -4 }, { 8865, 10, -4 }, { 21857, 10, -4 }, { 9858, 10, -4 }, { 6485, 10, -4 } }, y { { 12602, 10, -4 }, { -8702, 10, -4 }, { -14136, 10, -4 }, { 6173, 10, -4 }, { 13771, 10, -4 }, { 10578, 10, -4 }, { 7137, 10, -4 }, { 4152, 10, -4 }, { 4071, 10, -4 }, { 26758, 10, -4 }, { 5603, 10, -4 }, { -533, 10, -4 }, { 7358, 10, -4 }, { 30046, 10, -4 }, { 20345, 10, -4 }, { 951, 10, -4 }, { -2084, 10, -4 }, { -17317, 10, -4 }, { -31153, 10, -4 }, { -411, 10, -2 }, { -34522, 10, -4 }, { 3454, 10, -3 }, { 7952, 10, -4 }, { -2935, 10, -4 }, { -141, 10, -4 }, { 40165, 10, -4 }, { 22906, 10, -4 }, { -308, 10, -4 }, { -5691, 10, -4 }, { -37833, 10, -4 }, { -5101, 10, -3 }, { -42184, 10, -4 }, { -27488, 10, -4 }, { -44655, 10, -4 } }, z { { -14598, 10, -4 }, { 7415, 10, -4 }, { -1509, 10, -3 }, { 10361, 10, -4 }, { 963, 10, -4 }, { 295, 10, -4 }, { -7225, 10, -4 }, { 6203, 10, -4 }, { 4496, 10, -4 }, { -1963, 10, -4 }, { -12914, 10, -4 }, { 14199, 10, -4 }, { 5102, 10, -4 }, { -1356, 10, -4 }, { 2176, 10, -4 }, { -4783, 10, -4 }, { 86, 10, -2 }, { -3605, 10, -4 }, { 11, 10, -3 }, { -11105, 10, -4 }, { 12722, 10, -4 }, { -4626, 10, -4 }, { -23355, 10, -4 }, { 24665, 10, -4 }, { 7855, 10, -4 }, { -3607, 10, -4 }, { 2655, 10, -4 }, { -899, 10, -3 }, { 14771, 10, -4 }, { -18743, 10, -4 }, { -7662, 10, -4 }, { -15767, 10, -4 }, { 20965, 10, -4 }, { 1518, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0379743E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 586021, 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 { 25444, 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 { "10064457 181 18125161781993346784", "104564 63 17402337469474109910", "10871710 139 16312481812721897892", "11370993 70 18337389469321034033", "11421498 54 17846788398793475665", "114674 6 18187934928327477523", "12035758 1 18411422826262908434", "12107183 9 17695640550380370841", "12156800 1 17397583124965815911", "12236239 1 17560804372010522673", "12363563 72 17905043651643598587", "12553582 1 17690005530990333435", "12592029 89 18410567405377760673", "12788726 201 16823341784190890746", "13533116 47 18272370846414948811", "13540713 5 17540520750018132304", "14659021 117 16535369776039732867", "14844126 61 16533132269987732354", "15309172 13 18337951310925401560", "15375358 24 18040709290686551561", "15635459 17 18187647973024744099", "17138139 8 17340655868089414375", "1813 80 17558004843913059774", "204376 136 18267022936856699184", "20600515 1 16672978161871362800", "20645477 70 18336817628954075949", "21054139 6 18056745740639017799", "21197605 99 18048326836288651067", "21285901 2 17894898600062368821", "21421861 104 18269563736640638889", "21452121 199 17902508190936161330", "21731516 1 17837779932333620438", "2255824 54 18342181037688988598", "23419403 2 16691110530405183102", "23557571 272 17095239186021867157", "23559900 14 18263352608203129177", "238 59 18119217676315497359", "283562 15 16608561615696484888", "3060560 45 18409728486991419204", "33824 294 18409446994528812707", "4340502 62 18270124642447849353", "495365 180 18266439049175392129", "621550 34 18260827116220651165", "633830 44 17987255463081233965", "6438718 38 17482843654767214518", "6669772 16 18411140269070580982", "7097593 13 18056208972853920009", "81228 2 17255664821573291440", "8272917 22 18412827962967528517", "84936 31 18410858763200859277", "9709674 26 18261385595144473365" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4193, 10, -1 }, { 744, 10, -2 }, { 408, 10, -2 }, { 132, 10, -2 }, { 773, 10, -2 }, { 481, 10, -2 }, { -14, 10, -2 }, { -323, 10, -2 }, { 58, 10, -2 }, { -509, 10, -2 }, { -6, 10, -1 }, { 69, 10, -2 }, { 42, 10, -2 }, { 67, 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 { 907238, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 231, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 87, 90, 81, 58, 91, 17, 78, 8, 28, 56, 36, 67, 42, 60, 16, 68, 48, 74, 12, 62, 33, 61, 69, 92, 6, 73, 35, 41, 14, 59, 45, 85, 84, 63, 24, 18, 39, 77, 38, 86, 82, 72, 55, 7, 64, 89, 44, 2, 15, 52, 88, 53, 75, 51, 46, 34, 4, 50, 66, 76, 5, 71, 22, 3, 10, 83, 31, 23, 79, 27, 70, 43, 57, 65, 40, 9, 49, 37, 29, 80, 21, 11, 20, 25, 47, 32, 54, 19, 30, 26, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.08", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.71", "19 -0.12", "2 -0.23", "20 0.14", "21 -0.3", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "33 0.15", "34 0.15", "4 -0.57", "5 0.05", "6 0.33", "7 0.04", "8 0.23", "9 0.08" } }, { 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 { "5", "1 3 acceptor", "1 4 acceptor", "5 1 4 6 7 8 rings", "6 5 9 10 13 14 15 rings", "6 7 8 11 12 16 17 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 1 } } }