PC-Compounds ::= { { id { id cid 6438375 }, 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, 41, 42, 43, 44 }, element { o, o, o, n, 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, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 4, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 17, 17, 18, 18, 18, 19, 20, 20 }, aid2 { 15, 21, 21, 9, 11, 12, 13, 16, 17, 36, 15, 37, 38, 16, 19, 20, 43, 44, 10, 15, 22, 14, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 16, 34, 35, 18, 19, 20, 39, 40, 41, 21, 42 }, order { double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 4, top 10, bottom 15, below 22, parity any, type tetrahedral }, tetrahedral { center 20, above 8, top 18, bottom 21, below 42, parity any, type tetrahedral } }, 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, 41, 42, 43, 44 }, conformers { { x { { -39317, 10, -4 }, { 37546, 10, -4 }, { 26952, 10, -4 }, { -30314, 10, -4 }, { 14394, 10, -4 }, { -35104, 10, -4 }, { 1576, 10, -4 }, { 54844, 10, -4 }, { -23424, 10, -4 }, { -16915, 10, -4 }, { -36529, 10, -4 }, { -20407, 10, -4 }, { -4148, 10, -3 }, { -9588, 10, -4 }, { -3341, 10, -3 }, { 2096, 10, -4 }, { 22677, 10, -4 }, { 37054, 10, -4 }, { 1454, 10, -3 }, { 40413, 10, -4 }, { 34397, 10, -4 }, { -15694, 10, -4 }, { -9559, 10, -4 }, { -24305, 10, -4 }, { -45248, 10, -4 }, { -39924, 10, -4 }, { -28879, 10, -4 }, { -11642, 10, -4 }, { -17702, 10, -4 }, { -25319, 10, -4 }, { -37301, 10, -4 }, { -4868, 10, -3 }, { -46625, 10, -4 }, { -16393, 10, -4 }, { -5971, 10, -4 }, { 17027, 10, -4 }, { -41568, 10, -4 }, { -29754, 10, -4 }, { 40889, 10, -4 }, { 42386, 10, -4 }, { 17336, 10, -4 }, { 36978, 10, -4 }, { 56932, 10, -4 }, { 59684, 10, -4 } }, y { { -15075, 10, -4 }, { 15922, 10, -4 }, { 22486, 10, -4 }, { 15258, 10, -4 }, { -10622, 10, -4 }, { -11812, 10, -4 }, { -20666, 10, -4 }, { 5585, 10, -4 }, { 2067, 10, -4 }, { 375, 10, -4 }, { 17285, 10, -4 }, { 2667, 10, -3 }, { 16131, 10, -4 }, { -12916, 10, -4 }, { -9086, 10, -4 }, { -14945, 10, -4 }, { -13873, 10, -4 }, { -10777, 10, -4 }, { -20064, 10, -4 }, { 3083, 10, -4 }, { 14975, 10, -4 }, { 1951, 10, -4 }, { 8278, 10, -4 }, { 947, 10, -4 }, { 10805, 10, -4 }, { 27673, 10, -4 }, { 15426, 10, -4 }, { 2516, 10, -3 }, { 2696, 10, -3 }, { 36114, 10, -4 }, { 1617, 10, -3 }, { 8053, 10, -4 }, { 25683, 10, -4 }, { -21436, 10, -4 }, { -13197, 10, -4 }, { -5893, 10, -4 }, { -19021, 10, -4 }, { -7212, 10, -4 }, { -11372, 10, -4 }, { -18534, 10, -4 }, { -24113, 10, -4 }, { 3356, 10, -4 }, { 14114, 10, -4 }, { -1941, 10, -4 } }, z { { 5697, 10, -4 }, { 13083, 10, -4 }, { -606, 10, -3 }, { -1473, 10, -4 }, { 9579, 10, -4 }, { -16658, 10, -4 }, { -5522, 10, -4 }, { -6569, 10, -4 }, { -695, 10, -4 }, { 13103, 10, -4 }, { -15336, 10, -4 }, { 1085, 10, -4 }, { 8991, 10, -4 }, { 15405, 10, -4 }, { -3255, 10, -4 }, { 6079, 10, -4 }, { -792, 10, -4 }, { -75, 10, -3 }, { -9988, 10, -4 }, { -6813, 10, -4 }, { 888, 10, -4 }, { -8484, 10, -4 }, { 14933, 10, -4 }, { 21156, 10, -4 }, { -16483, 10, -4 }, { -1605, 10, -3 }, { -22926, 10, -4 }, { -5284, 10, -4 }, { 11667, 10, -4 }, { -1473, 10, -4 }, { 19071, 10, -4 }, { 7557, 10, -4 }, { 7435, 10, -4 }, { 14393, 10, -4 }, { 25768, 10, -4 }, { 1813, 10, -3 }, { -19691, 10, -4 }, { -23947, 10, -4 }, { 9526, 10, -4 }, { -6409, 10, -4 }, { -19607, 10, -4 }, { -17233, 10, -4 }, { -11752, 10, -4 }, { -11451, 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 "00623DE700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 485936, 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 { 55875, 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 { "10498660 4 18409722941782600849", "10646746 165 18334860506704280710", "11615756 256 18260841426830018364", "11615756 56 18335425677166324080", "11759241 127 18413109489272830975", "12403259 415 18272655688066069720", "12403260 363 18409442613889024002", "12596599 1 17632313249758624948", "12596602 18 14490772168557195244", "12670546 177 17703791465614479454", "12892183 10 11747231163779625606", "13224815 77 18335422352576754861", "13583140 156 14634871993387203677", "14123250 116 18126007066165072457", "14251751 93 18060416936675261910", "14251764 38 18407761443198605628", "1813 80 13470684871225428003", "18186145 218 18335986367682111154", "19930381 70 18051129495274003673", "20449540 30 18202569458215326091", "21524375 3 18341901839520016786", "21709351 56 18341611482450601078", "22749437 52 18261110815700361796", "23114952 82 17915470388870500735", "23227448 37 18336830797471686917", "23557571 272 18115604754142551507", "23559900 14 18197492927099721386", "2838139 119 18335140917003998820", "351380 180 18334576858553161650", "3524813 1 18339926012745455720", "474 4 18260271836561595876", "5281201 14 18272661108098701230", "9981440 41 18186800287956310186" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38966, 10, -2 }, { 964, 10, -2 }, { 274, 10, -2 }, { 134, 10, -2 }, { 442, 10, -2 }, { 83, 10, -2 }, { -1, 10, -2 }, { 398, 10, -2 }, { -161, 10, -2 }, { -36, 10, -2 }, { -19, 10, -2 }, { -75, 10, -2 }, { -1, 10, -1 }, { 24, 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 { 787499, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2298, 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 { 1, 129, 16, 140, 158, 153, 82, 46, 41, 127, 151, 177, 89, 114, 29, 188, 110, 26, 14, 58, 157, 49, 90, 179, 96, 68, 54, 47, 43, 101, 170, 23, 147, 135, 39, 92, 37, 100, 117, 189, 165, 148, 159, 173, 124, 190, 4, 125, 35, 8, 139, 128, 83, 11, 81, 175, 6, 74, 138, 185, 45, 162, 65, 33, 123, 66, 154, 184, 115, 183, 133, 156, 119, 75, 7, 94, 112, 174, 146, 102, 87, 186, 126, 116, 142, 106, 71, 166, 120, 3, 76, 136, 176, 52, 111, 79, 36, 21, 141, 109, 80, 187, 22, 15, 143, 77, 85, 60, 62, 31, 67, 145, 18, 107, 9, 132, 44, 30, 48, 93, 95, 152, 104, 169, 25, 27, 28, 38, 10, 64, 57, 72, 191, 2, 50, 160, 164, 24, 103, 108, 53, 130, 171, 121, 59, 97, 131, 19, 84, 161, 181, 149, 163, 168, 40, 98, 70, 118, 12, 172, 61, 86, 180, 56, 137, 73, 122, 144, 51, 167, 5, 105, 88, 134, 113, 69, 178, 32, 20, 13, 55, 42, 91, 17, 182, 34, 63, 78, 155, 99, 150 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.57", "11 0.5", "12 0.5", "13 0.5", "14 0.18", "15 0.57", "16 0.01", "17 -0.33", "18 0.18", "19 0.08", "2 -0.9", "20 0.16", "21 0.91", "3 -0.9", "36 0.27", "37 0.37", "38 0.37", "4 -1.01", "41 0.15", "43 0.36", "44 0.36", "5 0.03", "6 -0.8", "7 -0.57", "8 -0.99", "9 0.56" } }, { 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 { 8, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "1 8 cation", "1 8 donor", "3 2 3 21 anion", "3 5 7 16 cation", "5 5 7 16 17 19 rings" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }