PC-Compounds ::= { { id { id cid 70615132 }, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, element { o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 9, 16, 13, 20, 8, 30, 15, 33, 63, 33, 8, 12, 15, 11, 11, 14, 13, 18, 22, 34, 14, 35, 23, 36, 19, 17, 27, 26, 37, 38, 19, 39, 40, 21, 29, 28, 41, 42, 24, 43, 25, 44, 25, 45, 46, 47, 48, 49, 31, 50, 51, 52, 53, 32, 54, 33, 55, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, 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 } }, stereo { planar { left 16, ltop 1, lbottom 17, right 27, rtop 31, rbottom 50, parity any, type planar }, planar { left 18, ltop 10, lbottom 39, right 19, rtop 15, rbottom 40, parity any, type planar }, planar { left 20, ltop 2, lbottom 21, right 29, rtop 32, rbottom 54, parity any, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 55279, 10, -4 }, { -47792, 10, -4 }, { 11215, 10, -4 }, { -1281, 10, -4 }, { 337, 10, -3 }, { -10194, 10, -4 }, { 15543, 10, -4 }, { 19869, 10, -4 }, { 42225, 10, -4 }, { -33198, 10, -4 }, { 33209, 10, -4 }, { 2456, 10, -3 }, { -45616, 10, -4 }, { 379, 10, -2 }, { 1661, 10, -4 }, { 62356, 10, -4 }, { 68284, 10, -4 }, { -21986, 10, -4 }, { -9054, 10, -4 }, { -51484, 10, -4 }, { -41621, 10, -4 }, { -31242, 10, -4 }, { -56079, 10, -4 }, { -41706, 10, -4 }, { -54124, 10, -4 }, { 82225, 10, -4 }, { 63982, 10, -4 }, { -31617, 10, -4 }, { -63152, 10, -4 }, { 13872, 10, -4 }, { 71679, 10, -4 }, { -6804, 10, -3 }, { 957, 10, -4 }, { 36889, 10, -4 }, { 21318, 10, -4 }, { 44878, 10, -4 }, { 61766, 10, -4 }, { 68484, 10, -4 }, { -2481, 10, -3 }, { -5797, 10, -4 }, { -36083, 10, -4 }, { -46726, 10, -4 }, { -21777, 10, -4 }, { -6586, 10, -3 }, { -40203, 10, -4 }, { -6228, 10, -3 }, { 89218, 10, -4 }, { 82096, 10, -4 }, { 8609, 10, -3 }, { 59569, 10, -4 }, { -36606, 10, -4 }, { -25866, 10, -4 }, { -2455, 10, -3 }, { -69757, 10, -4 }, { 18585, 10, -4 }, { 20079, 10, -4 }, { 6482, 10, -3 }, { 78645, 10, -4 }, { 776, 10, -2 }, { -60493, 10, -4 }, { -71539, 10, -4 }, { -76506, 10, -4 }, { -4906, 10, -4 } }, y { { 8975, 10, -4 }, { 4289, 10, -4 }, { -9082, 10, -4 }, { 15346, 10, -4 }, { -29196, 10, -4 }, { -2003, 10, -3 }, { 12594, 10, -4 }, { 1086, 10, -4 }, { 10168, 10, -4 }, { 14262, 10, -4 }, { -127, 10, -4 }, { 2289, 10, -3 }, { 9106, 10, -4 }, { 21678, 10, -4 }, { 14062, 10, -4 }, { -1648, 10, -4 }, { -11276, 10, -4 }, { 14695, 10, -4 }, { 13665, 10, -4 }, { -8791, 10, -4 }, { -18992, 10, -4 }, { 19116, 10, -4 }, { 8804, 10, -4 }, { 18814, 10, -4 }, { 13658, 10, -4 }, { -7066, 10, -4 }, { -2964, 10, -4 }, { -23048, 10, -4 }, { -12159, 10, -4 }, { -16904, 10, -4 }, { -13831, 10, -4 }, { -26106, 10, -4 }, { -2199, 10, -3 }, { -9062, 10, -4 }, { 31917, 10, -4 }, { 29728, 10, -4 }, { -11694, 10, -4 }, { -21518, 10, -4 }, { 15741, 10, -4 }, { 12424, 10, -4 }, { -1519, 10, -3 }, { -27909, 10, -4 }, { 23384, 10, -4 }, { 4935, 10, -4 }, { 22637, 10, -4 }, { 13457, 10, -4 }, { -6903, 10, -4 }, { 2911, 10, -4 }, { -14089, 10, -4 }, { 4412, 10, -4 }, { -27561, 10, -4 }, { -14411, 10, -4 }, { -3038, 10, -3 }, { -4207, 10, -4 }, { -10931, 10, -4 }, { -25482, 10, -4 }, { -20307, 10, -4 }, { -9372, 10, -4 }, { -20059, 10, -4 }, { -33842, 10, -4 }, { -27081, 10, -4 }, { -28162, 10, -4 }, { -32637, 10, -4 } }, z { { -3978, 10, -4 }, { 11346, 10, -4 }, { -1727, 10, -4 }, { 23706, 10, -4 }, { -3037, 10, -3 }, { -14533, 10, -4 }, { 7586, 10, -4 }, { 998, 10, -4 }, { -189, 10, -4 }, { -4935, 10, -4 }, { -289, 10, -3 }, { 10289, 10, -4 }, { -1225, 10, -4 }, { 6401, 10, -4 }, { 11735, 10, -4 }, { 1321, 10, -4 }, { -8616, 10, -4 }, { 4618, 10, -4 }, { 1217, 10, -4 }, { 12648, 10, -4 }, { 7623, 10, -4 }, { -17864, 10, -4 }, { -10445, 10, -4 }, { -27084, 10, -4 }, { -23375, 10, -4 }, { -13046, 10, -4 }, { 14584, 10, -4 }, { 18354, 10, -4 }, { 18374, 10, -4 }, { -13352, 10, -4 }, { 21364, 10, -4 }, { 20596, 10, -4 }, { -1913, 10, -3 }, { -7849, 10, -4 }, { 15405, 10, -4 }, { 8535, 10, -4 }, { -17436, 10, -4 }, { -4745, 10, -4 }, { 15063, 10, -4 }, { -9054, 10, -4 }, { -1027, 10, -4 }, { 3819, 10, -4 }, { -21074, 10, -4 }, { -7716, 10, -4 }, { -37139, 10, -4 }, { -30544, 10, -4 }, { -4622, 10, -4 }, { -17563, 10, -4 }, { -20501, 10, -4 }, { 21249, 10, -4 }, { 26992, 10, -4 }, { 21861, 10, -4 }, { 14335, 10, -4 }, { 21762, 10, -4 }, { -21258, 10, -4 }, { -10564, 10, -4 }, { 26913, 10, -4 }, { 28543, 10, -4 }, { 14632, 10, -4 }, { 19066, 10, -4 }, { 30928, 10, -4 }, { 13973, 10, -4 }, { -34357, 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 "0435805C00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 991789, 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 { 66037, 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 { "11135926 11 18131634448011149455", "11646440 116 17632579340716376168", "11991303 11 18335983151131980462", "12106331 60 18200879474531435320", "12128747 34 18113337479377303410", "13402501 40 18339370755410647675", "13690498 29 17531245093594534777", "13782708 43 18333168384015452240", "13947920 75 14333129654913043855", "14040222 275 16630537258844004488", "15183329 4 18131346398066860012", "15876981 60 16732986397111678565", "16067689 68 14333131811223913468", "16994733 274 13398620663581799746", "17980427 23 15213027020432040605", "18643901 69 18041285439548863625", "20028762 73 17203601567688084356", "21033650 10 17095809828314898241", "21623969 137 18202010936278208603", "21781051 124 18270420368253012670", "22223350 30 17345176999662503674", "23559900 14 18261384555245988577", "23569943 247 16700901462861475030", "3178227 256 18130796676201383584", "3383291 50 17988920068336343958", "531348 171 17386279892245342657", "563151 248 15697731345321996790", "6691757 9 17560503085093357142", "77296 10 17821727208976443090" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64391, 10, -2 }, { 2004, 10, -2 }, { 297, 10, -2 }, { 253, 10, -2 }, { 1973, 10, -2 }, { 86, 10, -2 }, { 162, 10, -2 }, { 738, 10, -2 }, { -127, 10, -2 }, { -527, 10, -2 }, { 4, 10, -2 }, { 26, 10, -2 }, { 58, 10, -2 }, { 333, 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 { 1343853, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 365, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 5, 32, 70, 105, 24, 124, 125, 111, 61, 50, 77, 71, 103, 79, 28, 83, 46, 35, 122, 33, 86, 52, 56, 96, 113, 89, 60, 108, 97, 92, 45, 109, 95, 120, 63, 98, 82, 51, 87, 62, 100, 69, 104, 21, 27, 42, 73, 64, 114, 81, 2, 112, 102, 84, 106, 88, 107, 11, 74, 53, 123, 118, 43, 66, 110, 101, 72, 99, 15, 80, 93, 31, 34, 49, 76, 6, 59, 91, 40, 121, 117, 19, 115, 48, 65, 47, 8, 75, 78, 119, 25, 90, 39, 16, 13, 58, 20, 36, 17, 126, 38, 44, 7, 14, 55, 68, 94, 41, 116, 23, 9, 57, 4, 67, 22, 10, 12, 30, 1, 54, 85, 37, 26, 3, 18, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.16", "10 0.03", "11 -0.15", "12 -0.15", "13 0.08", "14 -0.15", "15 0.47", "16 -0.06", "17 0.14", "18 -0.18", "19 -0.14", "2 -0.16", "20 -0.06", "21 0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "27 -0.29", "29 -0.29", "3 -0.36", "30 0.34", "31 0.14", "32 0.14", "33 0.66", "34 0.15", "35 0.15", "36 0.15", "39 0.15", "4 -0.57", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.65", "50 0.15", "54 0.15", "6 -0.57", "63 0.5", "7 0.09", "8 0.08", "9 0.08" } }, { 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 { 12, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 26 hydrophobe", "1 28 hydrophobe", "1 3 acceptor", "1 31 hydrophobe", "1 32 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 5 6 33 anion", "6 10 13 22 23 24 25 rings", "6 7 8 9 11 12 14 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 0, bond-chiral-undef 3, isotope-atom 0, covalent-unit 1, tautomers 1 } } }