PC-Compound ::= { id { id cid 4514043 }, 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 { br, cl, o, o, n, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21 }, aid2 { 19, 10, 7, 13, 15, 15, 16, 32, 7, 9, 12, 10, 9, 11, 14, 22, 11, 23, 24, 25, 26, 15, 27, 28, 29, 30, 31, 17, 18, 19, 33, 20, 34, 21, 21, 35, 36 }, order { single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 { { 68579, 10, -4 }, { -26791, 10, -4 }, { -14875, 10, -4 }, { 9476, 10, -4 }, { 19381, 10, -4 }, { -34151, 10, -4 }, { -27735, 10, -4 }, { -54023, 10, -4 }, { -47295, 10, -4 }, { -34461, 10, -4 }, { -47605, 10, -4 }, { -27125, 10, -4 }, { -4541, 10, -4 }, { -68077, 10, -4 }, { 8864, 10, -4 }, { 33237, 10, -4 }, { 42335, 10, -4 }, { 37406, 10, -4 }, { 55989, 10, -4 }, { 5106, 10, -3 }, { 60353, 10, -4 }, { -52322, 10, -4 }, { -52887, 10, -4 }, { -21158, 10, -4 }, { -34248, 10, -4 }, { -20591, 10, -4 }, { -5223, 10, -4 }, { -5246, 10, -4 }, { -75052, 10, -4 }, { -70173, 10, -4 }, { -69971, 10, -4 }, { 17004, 10, -4 }, { 38874, 10, -4 }, { 30852, 10, -4 }, { 54472, 10, -4 }, { 70956, 10, -4 } }, y { { -2422, 10, -4 }, { 27434, 10, -4 }, { 864, 10, -4 }, { 1713, 10, -4 }, { -375, 10, -4 }, { -12001, 10, -4 }, { 34, 10, -3 }, { -974, 10, -4 }, { -12657, 10, -4 }, { 12024, 10, -4 }, { 11367, 10, -4 }, { -24626, 10, -4 }, { -84, 10, -4 }, { -1674, 10, -4 }, { 561, 10, -4 }, { -14, 10, -3 }, { -1211, 10, -4 }, { 1151, 10, -4 }, { -982, 10, -4 }, { 1379, 10, -4 }, { 313, 10, -4 }, { -22265, 10, -4 }, { 20461, 10, -4 }, { -23288, 10, -4 }, { -32683, 10, -4 }, { -27913, 10, -4 }, { 8229, 10, -4 }, { -9589, 10, -4 }, { -845, 10, -4 }, { 6385, 10, -4 }, { -11117, 10, -4 }, { -1334, 10, -4 }, { -2218, 10, -4 }, { 2032, 10, -4 }, { 2389, 10, -4 }, { 51, 10, -3 } }, z { { -22679, 10, -4 }, { 934, 10, -4 }, { 784, 10, -3 }, { 17262, 10, -4 }, { -3967, 10, -4 }, { 2265, 10, -4 }, { 331, 10, -3 }, { -5935, 10, -4 }, { -2358, 10, -4 }, { -267, 10, -4 }, { -489, 10, -3 }, { 6041, 10, -4 }, { -1931, 10, -4 }, { -10873, 10, -4 }, { 5059, 10, -4 }, { -1105, 10, -4 }, { -11493, 10, -4 }, { 12041, 10, -4 }, { -8657, 10, -4 }, { 14877, 10, -4 }, { 4527, 10, -4 }, { -3185, 10, -4 }, { -7668, 10, -4 }, { 15126, 10, -4 }, { 8137, 10, -4 }, { -2099, 10, -4 }, { -9037, 10, -4 }, { -7333, 10, -4 }, { -2479, 10, -4 }, { -17989, 10, -4 }, { -1609, 10, -3 }, { -13818, 10, -4 }, { -21752, 10, -4 }, { 20577, 10, -4 }, { 2514, 10, -3 }, { 6909, 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 "0044E0FB00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 646078, 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 { 30457, 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 { "10 15 17917132993245480648", "10912923 1 17530964683542672088", "11315181 36 18113058250699545457", "12107183 9 17467336834337619352", "12166972 35 16415479367823091648", "12236239 1 17240480316574300291", "12516196 113 15482667987789430242", "12616971 3 16298657352683575370", "13167372 99 16009019545544593300", "13533116 47 18336253540391807626", "13631057 29 16081944787991680027", "13668630 136 16630527336266413983", "13685833 64 16558751230306330439", "13862211 1 16056887901489317022", "1420 363 17489870444622361862", "14528608 73 17749394797445962612", "14573314 32 18271808995176700006", "14848160 23 17561363989285047926", "15183329 4 18187366519137735118", "15419008 47 17988921171636719240", "15716309 27 14620795998420723919", "17844677 252 16630532825630374048", "17870717 6 18343026596812317991", "1813 80 14979688718520194864", "18927931 339 18411702110616413159", "19489759 90 18412261727147614113", "20281389 69 13767921321371450670", "20645477 70 16630249121897705638", "21033648 29 17202749441317276520", "21033650 10 18118706339237525940", "21150785 3 17385446552641456607", "21267235 1 18409732898450079843", "21623969 137 16056884636860498180", "21682296 61 16630260121076881222", "220451 1 18187086143651683250", "22061861 79 17346600755545607292", "22122407 14 15647344000524096381", "2297311 6 18342461443683066097", "2303208 19 17632302280733806990", "23081809 10 17313100865219248034", "23402539 116 18260261962516074455", "23557571 272 18272660008402541508", "23559900 14 18339916138525913065", "300161 21 17167861984965673650", "3004659 81 18261393377192859716", "34797466 226 18201440315634970640", "465052 167 15339123433880582756", "542803 24 17313103055520622106", "59755656 215 18343302548239767598", "59755656 520 15864066590239171923" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42326, 10, -2 }, { 1862, 10, -2 }, { 16, 10, -1 }, { 148, 10, -2 }, { 1048, 10, -2 }, { 32, 10, -2 }, { -26, 10, -2 }, { -137, 10, -2 }, { -788, 10, -2 }, { -3, 10, 0 }, { 16, 10, -2 }, { 275, 10, -2 }, { -9, 10, -2 }, { 68, 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 { 874067, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2496, 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 { 3, 57, 103, 60, 98, 19, 84, 107, 51, 56, 2, 99, 80, 73, 18, 64, 24, 79, 25, 74, 15, 63, 85, 59, 58, 1, 86, 67, 29, 47, 97, 109, 71, 87, 68, 5, 95, 50, 22, 76, 28, 72, 4, 66, 104, 101, 83, 53, 32, 21, 52, 16, 96, 81, 89, 69, 38, 82, 106, 92, 93, 46, 20, 33, 34, 91, 105, 77, 26, 49, 102, 75, 7, 12, 45, 30, 44, 11, 62, 48, 78, 94, 6, 108, 65, 10, 88, 39, 8, 9, 70, 90, 37, 100, 41, 35, 14, 43, 54, 40, 31, 23, 42, 61, 13, 55, 36, 17, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "28", "1 -0.11", "10 0.18", "11 -0.15", "12 0.14", "13 0.34", "14 0.14", "15 0.57", "16 0.12", "17 -0.15", "18 -0.15", "19 0.11", "2 -0.18", "20 -0.15", "21 -0.15", "22 0.15", "23 0.15", "3 -0.36", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "5 -0.55", "6 -0.14", "7 0.08", "8 -0.14", "9 -0.15" } }, { 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 { 5, 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 { "6", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "6 16 17 18 19 20 21 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 21, 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 } }