PC-Compound ::= { id { id cid 60193999 }, 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 { br, s, o, o, o, o, n, n, n, 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, 2, 2, 2, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33 }, aid2 { 31, 3, 7, 15, 18, 57, 29, 30, 24, 10, 12, 16, 19, 24, 25, 26, 11, 14, 34, 13, 16, 13, 35, 36, 17, 18, 37, 38, 20, 21, 22, 23, 19, 39, 40, 41, 24, 42, 43, 49, 44, 45, 46, 47, 48, 50, 27, 28, 30, 51, 52, 29, 53, 54, 31, 55, 32, 56, 60, 61, 58, 59, 33, 33, 62, 63 }, order { single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 15, bottom 7, below -1, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 7, top 14, bottom 11, below 34, parity counterclockwise, type tetrahedral } }, 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 { { 8524, 10, -4 }, { 43987, 10, -4 }, { 47971, 10, -4 }, { 38649, 10, -4 }, { -61933, 10, -4 }, { -34378, 10, -4 }, { 27562, 10, -4 }, { -18091, 10, -4 }, { -4106, 10, -3 }, { 20103, 10, -4 }, { 5718, 10, -4 }, { 18435, 10, -4 }, { 4765, 10, -4 }, { 23265, 10, -4 }, { 46473, 10, -4 }, { -5834, 10, -4 }, { -7484, 10, -4 }, { 3643, 10, -3 }, { -18584, 10, -4 }, { 60424, 10, -4 }, { 35755, 10, -4 }, { 45279, 10, -4 }, { -6012, 10, -4 }, { -32058, 10, -4 }, { -5454, 10, -3 }, { -38112, 10, -4 }, { 235, 10, -4 }, { -12442, 10, -4 }, { -49211, 10, -4 }, { -6489, 10, -3 }, { 54, 10, -4 }, { -12625, 10, -4 }, { -6375, 10, -4 }, { 22809, 10, -4 }, { 20621, 10, -4 }, { 18526, 10, -4 }, { 15714, 10, -4 }, { 22719, 10, -4 }, { -8302, 10, -4 }, { 36147, 10, -4 }, { 45068, 10, -4 }, { 68262, 10, -4 }, { 61509, 10, -4 }, { 254, 10, -2 }, { 36545, 10, -4 }, { 37973, 10, -4 }, { 53558, 10, -4 }, { 36117, 10, -4 }, { 62417, 10, -4 }, { 45901, 10, -4 }, { -56574, 10, -4 }, { -5486, 10, -3 }, { -37846, 10, -4 }, { -28394, 10, -4 }, { 5169, 10, -4 }, { -17338, 10, -4 }, { 46995, 10, -4 }, { -74848, 10, -4 }, { -6521, 10, -3 }, { -49382, 10, -4 }, { -47629, 10, -4 }, { -17624, 10, -4 }, { -6606, 10, -4 } }, y { { -54368, 10, -4 }, { 11014, 10, -4 }, { 18062, 10, -4 }, { -25209, 10, -4 }, { 8521, 10, -4 }, { 23386, 10, -4 }, { 10072, 10, -4 }, { -775, 10, -4 }, { 17147, 10, -4 }, { -2803, 10, -4 }, { 1165, 10, -4 }, { 20677, 10, -4 }, { 14751, 10, -4 }, { -1062, 10, -3 }, { 22431, 10, -4 }, { -6262, 10, -4 }, { 20812, 10, -4 }, { -18059, 10, -4 }, { 12569, 10, -4 }, { 19977, 10, -4 }, { 196, 10, -2 }, { 36839, 10, -4 }, { -20521, 10, -4 }, { 18139, 10, -4 }, { 22641, 10, -4 }, { 11554, 10, -4 }, { -29032, 10, -4 }, { -25802, 10, -4 }, { 2032, 10, -4 }, { 12583, 10, -4 }, { -42824, 10, -4 }, { -39593, 10, -4 }, { -48106, 10, -4 }, { -8494, 10, -4 }, { 23275, 10, -4 }, { 29671, 10, -4 }, { -18269, 10, -4 }, { -448, 10, -3 }, { 31395, 10, -4 }, { -25249, 10, -4 }, { -11588, 10, -4 }, { 21632, 10, -4 }, { 9692, 10, -4 }, { 22161, 10, -4 }, { 9432, 10, -4 }, { 2591, 10, -3 }, { 39317, 10, -4 }, { 39136, 10, -4 }, { 26706, 10, -4 }, { 43878, 10, -4 }, { 25567, 10, -4 }, { 31667, 10, -4 }, { 20134, 10, -4 }, { 6692, 10, -4 }, { -24978, 10, -4 }, { -19322, 10, -4 }, { -30089, 10, -4 }, { 17122, 10, -4 }, { 3741, 10, -4 }, { -696, 10, -3 }, { -1142, 10, -4 }, { -43703, 10, -4 }, { -58827, 10, -4 } }, z { { -21348, 10, -4 }, { -5909, 10, -4 }, { -18535, 10, -4 }, { 20025, 10, -4 }, { 17259, 10, -4 }, { -21088, 10, -4 }, { -3507, 10, -4 }, { -5789, 10, -4 }, { 415, 10, -4 }, { -3638, 10, -4 }, { -4906, 10, -4 }, { -8372, 10, -4 }, { -7629, 10, -4 }, { 9125, 10, -4 }, { 7911, 10, -4 }, { -4123, 10, -4 }, { -9482, 10, -4 }, { 7949, 10, -4 }, { -8407, 10, -4 }, { 13737, 10, -4 }, { 18483, 10, -4 }, { 285, 10, -3 }, { -1971, 10, -4 }, { -10206, 10, -4 }, { -954, 10, -4 }, { 13664, 10, -4 }, { -11087, 10, -4 }, { 9225, 10, -4 }, { 17955, 10, -4 }, { 3868, 10, -4 }, { -9008, 10, -4 }, { 11304, 10, -4 }, { 2189, 10, -4 }, { -12629, 10, -4 }, { -18794, 10, -4 }, { -2211, 10, -4 }, { 11106, 10, -4 }, { 1815, 10, -3 }, { -11647, 10, -4 }, { -304, 10, -4 }, { 6705, 10, -4 }, { 625, 10, -3 }, { 17382, 10, -4 }, { 16266, 10, -4 }, { 22384, 10, -4 }, { 27225, 10, -4 }, { -3912, 10, -4 }, { -2558, 10, -4 }, { 22153, 10, -4 }, { 11237, 10, -4 }, { -11299, 10, -4 }, { 5262, 10, -4 }, { 20497, 10, -4 }, { 14318, 10, -4 }, { -19898, 10, -4 }, { 16458, 10, -4 }, { 18976, 10, -4 }, { 385, 10, -3 }, { -2608, 10, -4 }, { 11681, 10, -4 }, { 28309, 10, -4 }, { 20026, 10, -4 }, { 396, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03967CCF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1114824, 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 { 55903, 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 { "10074138 170 18116993497399692931", "11115154 58 17266913873957150791", "11488393 25 18121231878348833523", "11578080 2 18057604472311123200", "12422481 6 18186809109713244185", "12553582 1 17541941331530235142", "12788726 201 17913184731977593863", "13004483 165 17618227651287923691", "13140716 1 18337382751860366023", "13383668 362 18261383447782684794", "13540713 4 17898857838645224045", "13583140 156 16298925637462746820", "13692114 37 18269274732865897863", "13965767 371 17908184088606623371", "14178342 30 18118390977100322368", "14790565 3 18411138052023339949", "14955137 171 17977380543310063890", "15775530 1 17394442503524958909", "16112460 7 18413383241850708067", "16114785 44 17915173748612285063", "17913733 40 18411986832351211273", "19301679 30 17904208375310591178", "20028762 73 18341604889876580223", "20739085 24 18189344467552807380", "21033648 29 18059009613484725744", "21197605 99 18408893945229896019", "22224240 67 18412268354994639697", "23559900 14 17607830309074892591", "238918 7 18264229018271932675", "255183 313 18337103574738878445", "283562 15 17687169203845075642", "3178227 256 18192992625975098530", "4403749 210 18336262470377921177", "5104073 3 18189616043015224097", "563151 40 18116731775525812344", "653340 110 18122904502049155906", "6669772 16 18341907242277639758", "6691757 9 18267562754643733080", "9658208 31 18341620364506175164", "9777508 108 18196933494312461040", "9896288 288 18122906701452654914" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6505, 10, -1 }, { 1184, 10, -2 }, { 647, 10, -2 }, { 182, 10, -2 }, { 518, 10, -2 }, { 1127, 10, -2 }, { 11, 10, -2 }, { -155, 10, -1 }, { 506, 10, -2 }, { -121, 10, -2 }, { -172, 10, -2 }, { -6, 10, -2 }, { 37, 10, -2 }, { 59, 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 { 1363243, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3756, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 21, 16, 19, 9, 12, 14, 13, 4, 20, 15, 11, 22, 6, 18, 5, 2, 17, 3, 8, 7, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "34", "1 -0.11", "10 0.41", "11 -0.14", "12 0.41", "13 -0.14", "15 0.19", "16 0.31", "17 -0.15", "18 0.28", "19 0.4", "2 0.37", "24 0.54", "25 0.3", "26 0.3", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.5", "30 0.28", "31 0.11", "32 -0.15", "33 -0.15", "39 0.15", "4 -0.68", "5 -0.56", "55 0.15", "56 0.15", "57 0.4", "6 -0.57", "62 0.15", "63 0.15", "7 -0.6", "8 -0.62", "9 -0.66" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 88, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "11", "1 1 hydrophobe", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 8 acceptor", "4 15 20 21 22 hydrophobe", "5 7 10 11 12 13 rings", "6 23 27 28 31 32 33 rings", "6 5 9 25 26 29 30 rings", "6 8 11 13 16 17 19 rings" } } }, count { heavy-atom 33, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }