PC-Compounds ::= { { id { id cid 65270291 }, 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 }, element { s, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18 }, aid2 { 5, 10, 6, 7, 10, 10, 13, 9, 29, 30, 13, 8, 19, 20, 9, 21, 22, 11, 12, 23, 24, 15, 25, 16, 26, 14, 18, 27, 28, 17, 31, 17, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, 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, 36 }, conformers { { x { { 22105, 10, -4 }, { -26, 10, -3 }, { 15275, 10, -4 }, { 198, 10, -4 }, { 32518, 10, -4 }, { -9376, 10, -4 }, { -3364, 10, -4 }, { -19524, 10, -4 }, { 3128, 10, -4 }, { 11334, 10, -4 }, { -31576, 10, -4 }, { -16962, 10, -4 }, { 27168, 10, -4 }, { 33947, 10, -4 }, { -41067, 10, -4 }, { -2645, 10, -3 }, { -38504, 10, -4 }, { 41411, 10, -4 }, { -3931, 10, -4 }, { -14428, 10, -4 }, { -1423, 10, -3 }, { -632, 10, -4 }, { 13985, 10, -4 }, { -646, 10, -4 }, { -33756, 10, -4 }, { -7679, 10, -4 }, { 26524, 10, -4 }, { 41049, 10, -4 }, { 4951, 10, -4 }, { 4003, 10, -4 }, { -50458, 10, -4 }, { -24466, 10, -4 }, { -45896, 10, -4 }, { 49133, 10, -4 }, { 46229, 10, -4 }, { 34544, 10, -4 } }, y { { -10901, 10, -4 }, { -10798, 10, -4 }, { 7769, 10, -4 }, { -47984, 10, -4 }, { 2188, 10, -4 }, { -5052, 10, -4 }, { -23975, 10, -4 }, { 3573, 10, -4 }, { -34775, 10, -4 }, { -4035, 10, -4 }, { -1935, 10, -4 }, { 17148, 10, -4 }, { 10732, 10, -4 }, { 23499, 10, -4 }, { 6135, 10, -4 }, { 25217, 10, -4 }, { 1971, 10, -3 }, { 23483, 10, -4 }, { 718, 10, -4 }, { -12955, 10, -4 }, { -25517, 10, -4 }, { -24897, 10, -4 }, { -33467, 10, -4 }, { -3425, 10, -3 }, { -12475, 10, -4 }, { 21632, 10, -4 }, { 31571, 10, -4 }, { 25943, 10, -4 }, { -55064, 10, -4 }, { -48749, 10, -4 }, { 1851, 10, -4 }, { 35793, 10, -4 }, { 25996, 10, -4 }, { 15719, 10, -4 }, { 33168, 10, -4 }, { 21593, 10, -4 } }, z { { 12734, 10, -4 }, { -2711, 10, -4 }, { -2976, 10, -4 }, { -314, 10, -4 }, { 12185, 10, -4 }, { -12367, 10, -4 }, { 2819, 10, -4 }, { -5652, 10, -4 }, { -5738, 10, -4 }, { 1273, 10, -4 }, { -1295, 10, -4 }, { -3732, 10, -4 }, { 3464, 10, -4 }, { 638, 10, -4 }, { 4983, 10, -4 }, { 2545, 10, -4 }, { 6903, 10, -4 }, { -1276, 10, -3 }, { -19964, 10, -4 }, { -18081, 10, -4 }, { 272, 10, -3 }, { 13395, 10, -4 }, { -6267, 10, -4 }, { -16012, 10, -4 }, { -2773, 10, -4 }, { -7153, 10, -4 }, { 529, 10, -4 }, { 8632, 10, -4 }, { -5895, 10, -4 }, { 911, 10, -3 }, { 8362, 10, -4 }, { 402, 10, -3 }, { 11783, 10, -4 }, { -12924, 10, -4 }, { -14418, 10, -4 }, { -2108, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03E3F21300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 301021, 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 { 35747, 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 { "10465860 228 18127690414023971873", "10681291 71 18339374036059110932", "1100329 8 17689154934724855903", "12173636 292 18340480179068419260", "12633257 1 17895752872877685425", "12788726 201 18052524766723666575", "12954195 1 18122353642745002254", "13140716 1 18341040814076828472", "14787075 74 17825951704549367915", "15279307 12 18188482601208157904", "15309172 13 18408878542690545661", "15842332 3 17897989473371600936", "15906896 17 18056187201343138054", "1741750 31 18340200924985523856", "18785283 64 18264777566735845130", "20510252 161 18270965777195733747", "20671657 1 18126290731532340703", "21524375 3 18202273702177002383", "21731228 192 18410848854542411291", "21756936 100 18341331210096511484", "2255824 54 18266460906115872014", "23366157 5 18119533128768092551", "23419403 2 16094674705557814138", "23557571 272 17838909479237331868", "23558518 356 18270102604623423246", "23559900 14 18050285865355354879", "23566358 27 18269838619127698503", "23598294 1 18121211240988583642", "25147074 1 17825089653542945112", "2637199 183 18335713740855170372", "2748010 2 17114080185062060588", "3091708 16 9336804811797321171", "4175511 71 17404304001796998287", "458136 41 18340784640905172979", "474 4 18339075991298551737", "5486654 2 18267306624316372535", "633830 44 18272654510960207149", "6442390 28 18340783627367036347", "7097593 13 17908416962102137675", "7364860 26 18053942844923755319", "7808743 9 18194403531528029768", "81228 2 17838313530580949435" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35436, 10, -2 }, { 695, 10, -2 }, { 434, 10, -2 }, { 108, 10, -2 }, { 58, 10, -2 }, { 549, 10, -2 }, { 1, 10, -2 }, { -728, 10, -2 }, { 81, 10, -2 }, { -126, 10, -2 }, { -54, 10, -2 }, { -57, 10, -2 }, { -8, 10, -2 }, { -115, 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 { 719536, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 208, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 89, 86, 106, 58, 75, 33, 19, 54, 45, 96, 68, 4, 99, 98, 17, 81, 77, 76, 88, 62, 84, 40, 44, 79, 13, 50, 78, 42, 110, 18, 36, 31, 92, 80, 74, 60, 46, 63, 94, 82, 95, 107, 93, 104, 27, 65, 28, 55, 20, 25, 114, 35, 53, 67, 64, 22, 49, 83, 39, 112, 66, 73, 41, 87, 101, 90, 9, 115, 91, 29, 59, 109, 47, 51, 38, 26, 111, 103, 5, 32, 14, 56, 48, 2, 57, 37, 8, 108, 69, 10, 6, 97, 100, 12, 102, 85, 113, 61, 72, 30, 21, 15, 7, 70, 3, 11, 24, 16, 105, 23, 34, 52, 43, 71 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 0.18", "10 0.46", "11 -0.15", "12 -0.15", "13 0.34", "14 0.18", "15 -0.15", "16 -0.15", "17 -0.15", "2 -0.82", "25 0.15", "26 0.15", "29 0.36", "3 -0.57", "30 0.36", "31 0.15", "32 0.15", "33 0.15", "4 -0.99", "5 -0.51", "6 0.51", "7 0.37", "8 -0.14", "9 0.27" } }, { 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 { 6, 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 { "7", "1 18 hydrophobe", "1 4 cation", "1 4 donor", "3 2 3 10 cation", "3 3 5 13 cation", "5 1 3 5 10 13 rings", "6 8 11 12 15 16 17 rings" } } }, count { heavy-atom 18, 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 } } }