PC-Compound ::= { id { id cid 68865 }, 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 }, element { o, o, o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 19 }, aid2 { 11, 12, 11, 18, 6, 7, 8, 13, 18, 36, 9, 20, 21, 10, 22, 23, 11, 24, 25, 26, 27, 28, 29, 30, 31, 14, 15, 16, 17, 16, 32, 17, 33, 34, 35, 19, 37, 38, 39 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, 37, 38, 39 }, conformers { { x { { -9448, 10, -4 }, { -14637, 10, -4 }, { 52572, 10, -4 }, { -41497, 10, -4 }, { 43358, 10, -4 }, { -55171, 10, -4 }, { -39456, 10, -4 }, { -31859, 10, -4 }, { -57657, 10, -4 }, { -49392, 10, -4 }, { -17901, 10, -4 }, { 3851, 10, -4 }, { 30073, 10, -4 }, { 12204, 10, -4 }, { 8095, 10, -4 }, { 25486, 10, -4 }, { 21378, 10, -4 }, { 53471, 10, -4 }, { 66529, 10, -4 }, { -6244, 10, -3 }, { -57484, 10, -4 }, { -2952, 10, -3 }, { -40355, 10, -4 }, { -33061, 10, -4 }, { -32598, 10, -4 }, { -54261, 10, -4 }, { -52885, 10, -4 }, { -68408, 10, -4 }, { -49963, 10, -4 }, { -59428, 10, -4 }, { -46187, 10, -4 }, { 8623, 10, -4 }, { 1326, 10, -4 }, { 31612, 10, -4 }, { 24815, 10, -4 }, { 45929, 10, -4 }, { 65327, 10, -4 }, { 74246, 10, -4 }, { 69667, 10, -4 } }, y { { -6107, 10, -4 }, { 346, 10, -4 }, { -12938, 10, -4 }, { 201, 10, -4 }, { 7102, 10, -4 }, { -3765, 10, -4 }, { 14403, 10, -4 }, { -7925, 10, -4 }, { -1835, 10, -3 }, { 23003, 10, -4 }, { -3973, 10, -4 }, { -2776, 10, -4 }, { 3781, 10, -4 }, { -12476, 10, -4 }, { 10075, 10, -4 }, { -9155, 10, -4 }, { 13398, 10, -4 }, { -1128, 10, -4 }, { 6282, 10, -4 }, { 1855, 10, -4 }, { -2005, 10, -4 }, { 17798, 10, -4 }, { 16539, 10, -4 }, { -6568, 10, -4 }, { -18583, 10, -4 }, { -20766, 10, -4 }, { -25197, 10, -4 }, { -20438, 10, -4 }, { 20175, 10, -4 }, { 22707, 10, -4 }, { 33479, 10, -4 }, { -22543, 10, -4 }, { 17553, 10, -4 }, { -1713, 10, -3 }, { 23518, 10, -4 }, { 1673, 10, -3 }, { 14563, 10, -4 }, { -492, 10, -4 }, { 10177, 10, -4 } }, z { { 1069, 10, -3 }, { -11175, 10, -4 }, { -8255, 10, -4 }, { -3443, 10, -4 }, { 73, 10, -4 }, { -94, 10, -4 }, { -615, 10, -4 }, { 397, 10, -3 }, { -354, 10, -3 }, { -824, 10, -3 }, { -199, 10, -4 }, { 8004, 10, -4 }, { 2739, 10, -4 }, { 2925, 10, -4 }, { 10554, 10, -4 }, { 259, 10, -4 }, { 7887, 10, -4 }, { -5059, 10, -4 }, { -6483, 10, -4 }, { -6042, 10, -4 }, { 10487, 10, -4 }, { -3692, 10, -4 }, { 10117, 10, -4 }, { 1479, 10, -3 }, { 1605, 10, -4 }, { -13671, 10, -4 }, { 3537, 10, -4 }, { -3122, 10, -4 }, { -18807, 10, -4 }, { -3889, 10, -4 }, { -7862, 10, -4 }, { 1009, 10, -4 }, { 14566, 10, -4 }, { -371, 10, -3 }, { 987, 10, -3 }, { 2153, 10, -4 }, { -13524, 10, -4 }, { -10242, 10, -4 }, { 3243, 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 "00010D0100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 505716, 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 { 25371, 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 { "10366900 7 17095235939126934945", "11045977 3 8142078758737715276", "11089746 13 14345792790043204191", "12236239 1 16988569021464785267", "12403259 415 18272643571900089193", "12616971 3 14405182906612331489", "12670543 26 18411705344631653078", "13533116 47 14117528606372103174", "13631057 29 15936982967483148387", "13668630 136 17131841983828937166", "14251718 22 18411139147181984423", "14251752 14 18337952290662793492", "14350574 20 18202003265482585299", "14573314 32 18409168787895444918", "14911166 2 18342742940261051610", "15048467 5 18113338583025135948", "15183329 4 18202285758065903656", "15348495 7 8934990465154141702", "15778101 99 18338800010181481849", "17834072 33 18341611529415451735", "17834072 8 18131349691652998512", "200 152 17203331095937388216", "20281389 69 16732979825779981900", "20645477 70 17775010080988654990", "21150785 3 18272938267012729980", "21267235 1 18201726188642088955", "21637258 2 14836124300439700932", "21709351 56 18341607140111895365", "221357 26 18342452656180141049", "22224240 67 10881682446878648192", "2297311 6 18410576219420661915", "23198884 109 18040437693643738545", "23402539 116 18113897160949542388", "23402655 69 18340201895479373145", "23536379 177 18187083936576342170", "23557571 272 18411140238414810197", "23559900 14 18339354266888435569", "26918003 58 8430317944015004911", "300161 21 8286211539268562787", "3004659 81 18335704893655277994", "3545911 37 18411417294186833657", "4214541 1 18412823578048311073", "465052 167 17275110543988734566", "542803 24 17530965778263408216", "54446538 1 18114181964309993621" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36344, 10, -2 }, { 154, 10, -1 }, { 169, 10, -2 }, { 96, 10, -2 }, { 39, 10, -1 }, { 44, 10, -2 }, { 4, 10, -2 }, { 19, 10, -2 }, { -517, 10, -2 }, { -209, 10, -2 }, { -2, 10, -1 }, { 18, 10, -2 }, { 11, 10, -2 }, { 67, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 73577, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2116, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 46, 67, 51, 11, 104, 81, 80, 64, 75, 91, 111, 102, 115, 93, 98, 112, 105, 23, 70, 22, 87, 101, 97, 36, 79, 49, 18, 90, 110, 109, 48, 86, 83, 95, 12, 59, 14, 117, 69, 82, 106, 68, 99, 71, 19, 62, 35, 89, 88, 44, 53, 43, 74, 66, 56, 113, 32, 103, 10, 100, 30, 20, 65, 42, 54, 61, 34, 37, 16, 13, 63, 17, 55, 96, 92, 28, 108, 33, 8, 58, 26, 77, 25, 57, 5, 40, 3, 73, 76, 27, 85, 52, 24, 116, 84, 21, 60, 72, 31, 47, 9, 94, 45, 7, 114, 29, 107, 78, 41, 38, 39, 6, 2, 4, 50, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "22", "1 -0.23", "11 0.66", "12 0.08", "13 0.12", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.57", "19 0.06", "2 -0.57", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "4 -0.81", "5 -0.55", "6 0.27", "7 0.27", "8 0.33" } }, { 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 { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "5", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "6 12 13 14 15 16 17 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 2 } }