PC-Compounds ::= { { id { id cid 6419429 }, 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 }, element { o, o, o, o, o, o, o, o, o, n, 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, 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, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 17, 18, 18, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35 }, aid2 { 16, 19, 46, 19, 20, 26, 56, 31, 32, 12, 59, 36, 60, 36, 15, 16, 17, 14, 20, 41, 23, 33, 57, 58, 15, 16, 37, 38, 39, 18, 19, 40, 21, 22, 23, 24, 42, 25, 43, 27, 26, 44, 26, 45, 28, 29, 34, 47, 35, 48, 32, 33, 49, 50, 34, 35, 51, 52, 36, 53, 54, 55 }, order { double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 11, top 15, bottom 16, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 10, top 19, bottom 18, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 33, above 13, top 36, bottom 30, below 53, parity counterclockwise, type tetrahedral }, planar { left 12, ltop -1, lbottom 7, right 23, rtop 27, rbottom 20, parity opposite, 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 }, conformers { { x { { -22429, 10, -4 }, { -54858, 10, -4 }, { -53796, 10, -4 }, { -5906, 10, -4 }, { -26232, 10, -4 }, { 45845, 10, -4 }, { 27221, 10, -4 }, { 24537, 10, -4 }, { 27887, 10, -4 }, { -30133, 10, -4 }, { -10599, 10, -4 }, { 14278, 10, -4 }, { 54545, 10, -4 }, { -24283, 10, -4 }, { -30009, 10, -4 }, { -25113, 10, -4 }, { -34121, 10, -4 }, { -32011, 10, -4 }, { -484, 10, -2 }, { -2988, 10, -4 }, { -42451, 10, -4 }, { -1963, 10, -3 }, { 10889, 10, -4 }, { -40508, 10, -4 }, { -17688, 10, -4 }, { -28128, 10, -4 }, { 19951, 10, -4 }, { 24685, 10, -4 }, { 23903, 10, -4 }, { 48406, 10, -4 }, { 37323, 10, -4 }, { 44512, 10, -4 }, { 46962, 10, -4 }, { 3337, 10, -3 }, { 32589, 10, -4 }, { 3238, 10, -3 }, { -31007, 10, -4 }, { -39989, 10, -4 }, { -23417, 10, -4 }, { -27974, 10, -4 }, { -6535, 10, -4 }, { -5215, 10, -3 }, { -11415, 10, -4 }, { -48706, 10, -4 }, { -8018, 10, -4 }, { -64134, 10, -4 }, { 21591, 10, -4 }, { 20354, 10, -4 }, { 42484, 10, -4 }, { 58807, 10, -4 }, { 34143, 10, -4 }, { 50971, 10, -4 }, { 5035, 10, -3 }, { 36996, 10, -4 }, { 35644, 10, -4 }, { -34486, 10, -4 }, { 54057, 10, -4 }, { 64395, 10, -4 }, { 27933, 10, -4 }, { 1511, 10, -3 } }, y { { -19659, 10, -4 }, { -5773, 10, -4 }, { 15776, 10, -4 }, { -45289, 10, -4 }, { 434, 10, -2 }, { 3098, 10, -4 }, { -53241, 10, -4 }, { 43063, 10, -4 }, { 38971, 10, -4 }, { -7256, 10, -4 }, { -29693, 10, -4 }, { -52723, 10, -4 }, { 36246, 10, -4 }, { -26129, 10, -4 }, { -13603, 10, -4 }, { -17901, 10, -4 }, { 5865, 10, -4 }, { 15879, 10, -4 }, { 5979, 10, -4 }, { -38893, 10, -4 }, { 18882, 10, -4 }, { 22124, 10, -4 }, { -40711, 10, -4 }, { 28129, 10, -4 }, { 31371, 10, -4 }, { 34373, 10, -4 }, { -29371, 10, -4 }, { -25191, 10, -4 }, { -22669, 10, -4 }, { 2686, 10, -3 }, { -7611, 10, -4 }, { 1316, 10, -3 }, { 38485, 10, -4 }, { -14312, 10, -4 }, { -1179, 10, -3 }, { 40153, 10, -4 }, { -34775, 10, -4 }, { -14858, 10, -4 }, { -8677, 10, -4 }, { 8519, 10, -4 }, { -25336, 10, -4 }, { 14056, 10, -4 }, { 19851, 10, -4 }, { 30352, 10, -4 }, { 36199, 10, -4 }, { -543, 10, -3 }, { -30201, 10, -4 }, { -25878, 10, -4 }, { 28834, 10, -4 }, { 26357, 10, -4 }, { 13835, 10, -4 }, { 10521, 10, -4 }, { 47838, 10, -4 }, { -11074, 10, -4 }, { -7043, 10, -4 }, { 44256, 10, -4 }, { 44557, 10, -4 }, { 3494, 10, -3 }, { -62603, 10, -4 }, { 44043, 10, -4 } }, z { { -24256, 10, -4 }, { -12989, 10, -4 }, { -19949, 10, -4 }, { -12408, 10, -4 }, { 3187, 10, -3 }, { 7028, 10, -4 }, { 12986, 10, -4 }, { -552, 10, -4 }, { -22601, 10, -4 }, { -5797, 10, -4 }, { 4473, 10, -4 }, { 7746, 10, -4 }, { -19647, 10, -4 }, { 377, 10, -4 }, { 7281, 10, -4 }, { -12592, 10, -4 }, { -9769, 10, -4 }, { 1341, 10, -4 }, { -14944, 10, -4 }, { -243, 10, -3 }, { 10092, 10, -4 }, { 2851, 10, -4 }, { 3562, 10, -4 }, { 20352, 10, -4 }, { 13111, 10, -4 }, { 21862, 10, -4 }, { 4461, 10, -4 }, { 16897, 10, -4 }, { -7117, 10, -4 }, { 2602, 10, -4 }, { 618, 10, -3 }, { -2903, 10, -4 }, { -7342, 10, -4 }, { 17758, 10, -4 }, { -6258, 10, -4 }, { -11275, 10, -4 }, { 458, 10, -4 }, { 11575, 10, -4 }, { 14487, 10, -4 }, { -18474, 10, -4 }, { 12719, 10, -4 }, { 9302, 10, -4 }, { -3892, 10, -4 }, { 2713, 10, -3 }, { 14237, 10, -4 }, { -16159, 10, -4 }, { 26036, 10, -4 }, { -16878, 10, -4 }, { 11633, 10, -4 }, { 6091, 10, -4 }, { -6423, 10, -4 }, { -11353, 10, -4 }, { -2748, 10, -4 }, { 27476, 10, -4 }, { -15536, 10, -4 }, { 36945, 10, -4 }, { -2553, 10, -3 }, { -17378, 10, -4 }, { 15505, 10, -4 }, { -3079, 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 "0061F3E500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 913028, 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 { 91473, 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 { "10439779 11 18125422134706226178", "10653451 467 16604641220788396373", "10937287 8 18263076764250745086", "11059048 146 18341345443586339024", "12786520 15 16828719529869237377", "12788726 201 18130790096375166081", "12978246 48 18263924517716812248", "13590594 115 17398949375923047050", "13761468 95 17910142383777790562", "14932702 115 17984141732356511632", "15320291 9 18051694343402782944", "15351339 4 18049707817953675730", "15406563 228 18118405275211072644", "16067690 210 17912937359373360340", "161222 10 18119840090302693868", "16991981 162 18127416867367238702", "20764821 26 18197762483219600995", "245318 6 18259993694643044324", "3525247 154 16755508028696865512", "463206 1 17619354646179156032", "50080093 196 18337954489390929912", "50150288 127 17914069825868330324", "6371009 1 18268409288065138994", "6700243 42 15338248226798521109", "9980921 221 17687493538823719388" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66812, 10, -2 }, { 116, 10, -1 }, { 872, 10, -2 }, { 219, 10, -2 }, { 42, 10, -2 }, { 16, 10, -1 }, { 28, 10, -2 }, { -1071, 10, -2 }, { -229, 10, -2 }, { -766, 10, -2 }, { 108, 10, -2 }, { 156, 10, -2 }, { -176, 10, -2 }, { -611, 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 { 1421126, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3692, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 58, 20, 28, 44, 61, 68, 35, 43, 41, 26, 25, 33, 3, 23, 30, 48, 2, 40, 29, 11, 49, 51, 69, 17, 32, 34, 62, 60, 55, 31, 65, 63, 10, 22, 9, 64, 27, 46, 13, 18, 8, 6, 24, 52, 21, 19, 42, 4, 5, 12, 36, 50, 66, 67, 14, 45, 47, 39, 57, 59, 37, 54, 38, 53, 16, 7, 15, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "50", "1 -0.57", "10 -0.59", "11 -0.65", "12 -0.51", "13 -0.99", "14 0.28", "15 0.22", "16 0.58", "17 0.5", "18 -0.14", "19 0.66", "2 -0.65", "20 0.63", "21 -0.15", "22 -0.15", "23 0.36", "24 -0.15", "25 -0.15", "26 0.08", "27 0.09", "28 -0.15", "29 -0.15", "3 -0.57", "31 0.08", "32 0.28", "33 0.33", "34 -0.15", "35 -0.15", "36 0.66", "4 -0.57", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.5", "47 0.15", "48 0.15", "5 -0.53", "54 0.15", "55 0.15", "56 0.45", "57 0.36", "58 0.36", "59 0.4", "6 -0.36", "60 0.5", "7 -0.34", "8 -0.65", "9 -0.57" } }, { 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 { 126, 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 { "18", "1 1 acceptor", "1 11 donor", "1 12 acceptor", "1 13 cation", "1 13 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "1 7 anion", "1 8 acceptor", "1 9 acceptor", "3 2 3 19 anion", "3 8 9 36 anion", "4 10 14 15 16 rings", "6 18 21 22 24 25 26 rings", "6 27 28 29 31 34 35 rings" } } }, count { heavy-atom 36, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }