PC-Compounds ::= { { id { id cid 44601516 }, 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 }, element { o, o, o, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 12, 12, 13, 14, 14, 15, 15, 16, 16, 18, 19, 19, 19 }, aid2 { 11, 17, 19, 18, 30, 5, 7, 8, 6, 20, 21, 9, 22, 23, 11, 12, 10, 14, 11, 18, 13, 15, 13, 24, 25, 16, 26, 17, 27, 17, 28, 29, 31, 32, 33 }, order { double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 6, lbottom 11, right 18, rtop 3, rbottom 29, parity same, 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, 30, 31, 32, 33 }, conformers { { x { { 33429, 10, -4 }, { -51081, 10, -4 }, { 54459, 10, -4 }, { 51, 10, -2 }, { 12601, 10, -4 }, { 26217, 10, -4 }, { 12423, 10, -4 }, { -9178, 10, -4 }, { 34176, 10, -4 }, { -15668, 10, -4 }, { 27286, 10, -4 }, { 5816, 10, -4 }, { -8087, 10, -4 }, { -17449, 10, -4 }, { -29698, 10, -4 }, { -31389, 10, -4 }, { -37513, 10, -4 }, { 47005, 10, -4 }, { -5845, 10, -3 }, { 13719, 10, -4 }, { 7033, 10, -4 }, { 24885, 10, -4 }, { 31387, 10, -4 }, { 11297, 10, -4 }, { -12962, 10, -4 }, { -13169, 10, -4 }, { -34648, 10, -4 }, { -36796, 10, -4 }, { 52805, 10, -4 }, { 63337, 10, -4 }, { -56507, 10, -4 }, { -56677, 10, -4 }, { -69077, 10, -4 } }, y { { -19651, 10, -4 }, { -266, 10, -4 }, { 16354, 10, -4 }, { 3008, 10, -4 }, { 16168, 10, -4 }, { 15321, 10, -4 }, { -9058, 10, -4 }, { 2582, 10, -4 }, { 3959, 10, -4 }, { -10031, 10, -4 }, { -9167, 10, -4 }, { -21346, 10, -4 }, { -21785, 10, -4 }, { 14043, 10, -4 }, { -10808, 10, -4 }, { 13111, 10, -4 }, { 687, 10, -4 }, { 4947, 10, -4 }, { 11931, 10, -4 }, { 19132, 10, -4 }, { 24052, 10, -4 }, { 13764, 10, -4 }, { 24912, 10, -4 }, { -30729, 10, -4 }, { -3151, 10, -3 }, { 24013, 10, -4 }, { -20499, 10, -4 }, { 22492, 10, -4 }, { -3264, 10, -4 }, { 14189, 10, -4 }, { 17178, 10, -4 }, { 18294, 10, -4 }, { 9297, 10, -4 } }, z { { 193, 10, -3 }, { 315, 10, -4 }, { 2055, 10, -4 }, { -212, 10, -4 }, { 326, 10, -4 }, { -6484, 10, -4 }, { -367, 10, -4 }, { 25, 10, -4 }, { -971, 10, -4 }, { -526, 10, -4 }, { 349, 10, -4 }, { -851, 10, -4 }, { -1041, 10, -4 }, { 855, 10, -4 }, { -467, 10, -4 }, { 94, 10, -3 }, { 241, 10, -4 }, { 275, 10, -3 }, { 1133, 10, -4 }, { 10829, 10, -4 }, { -4837, 10, -4 }, { -17272, 10, -4 }, { -5295, 10, -4 }, { -106, 10, -3 }, { -1441, 10, -4 }, { 1538, 10, -4 }, { -929, 10, -4 }, { 1588, 10, -4 }, { 6761, 10, -4 }, { 5401, 10, -4 }, { 10549, 10, -4 }, { -7604, 10, -4 }, { 1071, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.21" }, value sval "02A890AC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 631927, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30492, 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 { "10411042 1 17617659856306119434", "10967382 1 18410575080383968414", "11132069 177 18410293618276309350", "11471102 20 18410572860176065759", "11578080 2 16986581220342898491", "12236239 1 18060700580926987109", "12251169 10 18334857238139080092", "12403259 415 18187926114837847005", "12403814 3 17821721758357106237", "12592029 89 18334014960545163363", "12838862 33 18339060662344514084", "13140716 1 18050291667212723776", "13380535 76 18410577296650721447", "14790565 3 18412551989659697561", "15196674 1 18411136922515590543", "15442244 35 18266178336085868826", "15536298 74 18342177739560287166", "16945 1 18266182914536915062", "18186145 218 18339647741465779030", "18522853 276 18412826884503449817", "200 152 18202559571490812661", "20510252 161 18272935981462751712", "20645477 70 18340206280382714511", "21267235 1 18338806597901684610", "21421861 104 17822840988786458458", "21524375 3 18410294722225589095", "23402539 116 18271801362935562133", "23402655 69 18272366460609891205", "23463225 33 18408323259253760718", "23557571 272 17773880976651315078", "23559900 14 18201440307561740852", "2748010 2 18338241453414926766", "293599 30 18412265046941043012", "335352 9 18410293588633837198", "34934 24 18411978096266210246", "350125 39 18410012130599969253", "3545911 37 18410013238848653044", "474 4 18113904883126784044", "5104073 3 18336831896740468987", "537710 114 18341896276988463009", "58051976 378 18413673504325335573", "59755656 215 18411705353037030158", "69090 78 18412260649058211663", "7364860 26 18270121197425674774", "9709674 26 18411143571125393598", "9981440 41 16963514712286705224" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3734, 10, -1 }, { 1016, 10, -2 }, { 217, 10, -2 }, { 64, 10, -2 }, { 325, 10, -2 }, { 64, 10, -2 }, { -2, 10, -2 }, { -455, 10, -2 }, { 71, 10, -2 }, { -71, 10, -2 }, { -4, 10, -2 }, { -8, 10, -2 }, { -4, 10, -2 }, { -17, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 8252, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2005, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 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 { "24", "1 -0.57", "11 0.47", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.07", "19 0.28", "2 -0.36", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.45", "4 -0.14", "5 0.14", "6 0.14", "7 0.09", "9 -0.12" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 14, 10, -1 } }, { 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "6 4 5 6 7 9 11 rings", "6 4 7 8 10 12 13 rings", "6 8 10 14 15 16 17 rings" } } }, count { heavy-atom 19, 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 11 } } }