PC-Compounds ::= { { id { id cid 70680606 }, 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 }, element { o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 15, 6, 8, 11, 12, 27, 28, 13, 17, 13, 18, 7, 10, 9, 13, 9, 15, 20, 12, 21, 14, 22, 14, 23, 16, 24, 25, 26, 19, 29, 19, 30, 31 }, order { double, single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, 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 }, conformers { { x { { -38449, 10, -4 }, { -15847, 10, -4 }, { -9154, 10, -4 }, { 26333, 10, -4 }, { 25415, 10, -4 }, { -2669, 10, -4 }, { 5525, 10, -4 }, { -15897, 10, -4 }, { -2832, 10, -4 }, { -386, 10, -4 }, { -26699, 10, -4 }, { -10767, 10, -4 }, { 19865, 10, -4 }, { -24489, 10, -4 }, { -27672, 10, -4 }, { -27661, 10, -4 }, { 39793, 10, -4 }, { 38902, 10, -4 }, { 4669, 10, -3 }, { 347, 10, -4 }, { 9732, 10, -4 }, { -36761, 10, -4 }, { -32785, 10, -4 }, { -22093, 10, -4 }, { -23114, 10, -4 }, { -3795, 10, -3 }, { 158, 10, -4 }, { -17241, 10, -4 }, { 45059, 10, -4 }, { 43429, 10, -4 }, { 57496, 10, -4 } }, y { { -16903, 10, -4 }, { 1377, 10, -4 }, { 42078, 10, -4 }, { -14942, 10, -4 }, { 6092, 10, -4 }, { 5745, 10, -4 }, { -5339, 10, -4 }, { -12383, 10, -4 }, { -16769, 10, -4 }, { 19809, 10, -4 }, { 10089, 10, -4 }, { 28501, 10, -4 }, { -4694, 10, -4 }, { 23329, 10, -4 }, { -20545, 10, -4 }, { -34308, 10, -4 }, { -14015, 10, -4 }, { 6372, 10, -4 }, { -3492, 10, -4 }, { -27113, 10, -4 }, { 23705, 10, -4 }, { 614, 10, -3 }, { 3032, 10, -3 }, { -41415, 10, -4 }, { -33507, 10, -4 }, { -37829, 10, -4 }, { 46052, 10, -4 }, { 48168, 10, -4 }, { -22241, 10, -4 }, { 15038, 10, -4 }, { -3007, 10, -4 } }, z { { 5075, 10, -4 }, { 72, 10, -4 }, { 767, 10, -4 }, { 588, 10, -3 }, { -5847, 10, -4 }, { 153, 10, -4 }, { -29, 10, -4 }, { -158, 10, -4 }, { -224, 10, -4 }, { 394, 10, -4 }, { 217, 10, -4 }, { 538, 10, -4 }, { 6, 10, -4 }, { 446, 10, -4 }, { -308, 10, -4 }, { -7129, 10, -4 }, { 5729, 10, -4 }, { -5641, 10, -4 }, { 6, 10, -3 }, { -387, 10, -4 }, { 64, 10, -3 }, { 2, 10, -4 }, { 499, 10, -4 }, { -972, 10, -4 }, { -17039, 10, -4 }, { -8295, 10, -4 }, { 835, 10, -4 }, { 867, 10, -4 }, { 10448, 10, -4 }, { -10339, 10, -4 }, { 82, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436801E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 524708, 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 { 45771, 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 { "10319926 262 18197754667455574946", "10369192 42 16482732264068581696", "10411042 1 18267020746492203303", "10616163 171 18410857620924609782", "10967382 1 18122063104722677825", "1100329 8 18410860975447061841", "11045515 52 18115301301685863837", "11578080 2 17678991989408544756", "11680986 33 18197764704155964657", "12173636 292 18195240014662178868", "12553582 1 18267019642622395627", "12788726 201 18334011683532712794", "13140716 1 18411703201016100993", "13538477 17 18262231119412029906", "13583140 156 17702362019542903426", "138480 1 16032955587321933421", "14178342 30 18191568780240274250", "14420673 8 17761206623494800698", "14508225 48 18269258214147111293", "14787075 74 17900540387318303196", "14790565 3 18196097651276392129", "15042514 8 18410016498755308507", "15442244 35 18118963590693554874", "15669948 3 18410290272808197510", "16087824 20 18410575047248531285", "16945 1 18266746770385336597", "17492 89 18335702702694936890", "200 152 18114739434207002174", "20510252 161 18341615897434030922", "21029758 11 18338230600016680343", "21029758 27 18264497350305527019", "21267235 1 18335712662713091794", "21339142 36 18337944684054231551", "21524375 3 17828206497596821944", "21731228 192 17833840369397180153", "22112679 90 18196394677970004405", "221490 88 17543632388724315531", "22182313 1 18123446509789754789", "2306618 200 18201444635933792408", "2334 1 18338797947868887169", "23366157 5 17612587135088444549", "23402539 116 18271515421614720423", "23557571 272 18272943717131082542", "23558518 356 18189623743817336258", "23559900 14 18199744748967978290", "25147074 1 18040437656028464190", "2748010 2 18269538598144443721", "3071541 12 17690565603631768041", "3091708 16 9205338401397934201", "352729 6 18194961834014768895", "5104073 3 18409726236718557746", "532947 4 17475518751368837364", "54173680 148 18410572872760196235", "68521 5 18410577300892610015", "6992083 37 17969510299176148724", "7097593 13 17827064109790747322", "7164475 11 18409449181020737222", "7364860 26 17619912098732362479", "81228 2 18339379507836344643", "90316 7 18411984671655366867", "9709674 26 18199467662899328750" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36522, 10, -2 }, { 694, 10, -2 }, { 395, 10, -2 }, { 7, 10, -1 }, { 705, 10, -2 }, { 219, 10, -2 }, { -2, 10, -2 }, { -333, 10, -2 }, { 11, 10, -2 }, { -447, 10, -2 }, { -2, 10, -1 }, { 12, 10, -2 }, { -14, 10, -2 }, { -64, 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 { 810908, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1944, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 4, 6, 5, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.57", "10 -0.11", "11 -0.18", "12 0.1", "13 0.67", "14 -0.15", "15 0.59", "16 0.06", "17 0.16", "18 0.16", "19 -0.15", "2 0.33", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "27 0.4", "28 0.4", "29 0.15", "3 -0.9", "30 0.15", "31 0.15", "4 -0.62", "5 -0.62", "6 -0.2", "7 -0.05", "8 -0.24", "9 -0.15" } }, { 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 { 2, 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 { "9", "1 1 acceptor", "1 2 cation", "1 3 cation", "1 3 donor", "1 4 acceptor", "3 4 5 13 cation", "5 2 6 7 8 9 rings", "6 2 6 10 11 12 14 rings", "6 4 5 13 17 18 19 rings" } } }, count { heavy-atom 19, 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 11 } } }