PC-Compound ::= { id { id cid 5080386 }, 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 { s, f, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 34, 34, 35 }, aid2 { 20, 25, 33, 15, 23, 8, 11, 13, 12, 15, 47, 17, 22, 23, 9, 12, 36, 10, 37, 38, 11, 39, 40, 41, 42, 43, 44, 14, 45, 46, 48, 49, 50, 16, 18, 19, 18, 20, 51, 21, 52, 21, 55, 26, 53, 54, 24, 25, 27, 28, 29, 30, 31, 56, 32, 57, 33, 58, 34, 59, 32, 60, 61, 35, 35, 62, 63 }, order { single, 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, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, below 36, parity any, 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 { { -38263, 10, -4 }, { 24432, 10, -4 }, { 21501, 10, -4 }, { -43105, 10, -4 }, { 61701, 10, -4 }, { 24056, 10, -4 }, { -23761, 10, -4 }, { 47867, 10, -4 }, { 46504, 10, -4 }, { 60695, 10, -4 }, { 69499, 10, -4 }, { 37525, 10, -4 }, { 6677, 10, -3 }, { 81301, 10, -4 }, { 16821, 10, -4 }, { 3452, 10, -4 }, { -16905, 10, -4 }, { -3841, 10, -4 }, { -207, 10, -3 }, { -22308, 10, -4 }, { -14856, 10, -4 }, { -15461, 10, -4 }, { -37542, 10, -4 }, { -46195, 10, -4 }, { -47855, 10, -4 }, { -848, 10, -3 }, { -53716, 10, -4 }, { -56982, 10, -4 }, { 4973, 10, -4 }, { -15537, 10, -4 }, { -62722, 10, -4 }, { -64371, 10, -4 }, { 11465, 10, -4 }, { -9047, 10, -4 }, { 4453, 10, -4 }, { 4664, 10, -3 }, { 40013, 10, -4 }, { 42322, 10, -4 }, { 63413, 10, -4 }, { 61649, 10, -4 }, { 71113, 10, -4 }, { 79202, 10, -4 }, { 38524, 10, -4 }, { 38704, 10, -4 }, { 65706, 10, -4 }, { 61006, 10, -4 }, { 20176, 10, -4 }, { 8436, 10, -3 }, { 82908, 10, -4 }, { 88003, 10, -4 }, { 372, 10, -4 }, { 3428, 10, -4 }, { -21636, 10, -4 }, { -8601, 10, -4 }, { -18921, 10, -4 }, { -52653, 10, -4 }, { -58397, 10, -4 }, { 10546, 10, -4 }, { -26091, 10, -4 }, { -68496, 10, -4 }, { -71405, 10, -4 }, { -14512, 10, -4 }, { 9509, 10, -4 } }, y { { 1985, 10, -4 }, { -39697, 10, -4 }, { 30515, 10, -4 }, { -14869, 10, -4 }, { 9893, 10, -4 }, { 11339, 10, -4 }, { -6072, 10, -4 }, { 8297, 10, -4 }, { -6886, 10, -4 }, { -12027, 10, -4 }, { 358, 10, -4 }, { 14083, 10, -4 }, { 23482, 10, -4 }, { 24468, 10, -4 }, { 19839, 10, -4 }, { 15555, 10, -4 }, { 2927, 10, -4 }, { 712, 10, -3 }, { 19865, 10, -4 }, { 7255, 10, -4 }, { 15689, 10, -4 }, { -15829, 10, -4 }, { -6133, 10, -4 }, { 521, 10, -3 }, { 9237, 10, -4 }, { -25223, 10, -4 }, { 11292, 10, -4 }, { 19422, 10, -4 }, { -28131, 10, -4 }, { -30905, 10, -4 }, { 21478, 10, -4 }, { 25525, 10, -4 }, { -36849, 10, -4 }, { -39622, 10, -4 }, { -42594, 10, -4 }, { 12753, 10, -4 }, { -9572, 10, -4 }, { -11505, 10, -4 }, { -18895, 10, -4 }, { -17454, 10, -4 }, { 3931, 10, -4 }, { -1989, 10, -4 }, { 9737, 10, -4 }, { 24928, 10, -4 }, { 27096, 10, -4 }, { 30258, 10, -4 }, { 2378, 10, -4 }, { 34985, 10, -4 }, { 20314, 10, -4 }, { 19392, 10, -4 }, { 4453, 10, -4 }, { 26365, 10, -4 }, { -22005, 10, -4 }, { -10645, 10, -4 }, { 19049, 10, -4 }, { 8172, 10, -4 }, { 2278, 10, -3 }, { -23709, 10, -4 }, { -28856, 10, -4 }, { 26199, 10, -4 }, { 33439, 10, -4 }, { -44121, 10, -4 }, { -49383, 10, -4 } }, z { { 194, 10, -2 }, { -572, 10, -4 }, { 6721, 10, -4 }, { -17518, 10, -4 }, { -5642, 10, -4 }, { -6061, 10, -4 }, { -7874, 10, -4 }, { -952, 10, -4 }, { 376, 10, -4 }, { 2537, 10, -4 }, { 2289, 10, -4 }, { -10526, 10, -4 }, { -4158, 10, -4 }, { -8319, 10, -4 }, { 2382, 10, -4 }, { 6183, 10, -4 }, { 1025, 10, -4 }, { -2225, 10, -4 }, { 18159, 10, -4 }, { 13298, 10, -4 }, { 21735, 10, -4 }, { -15019, 10, -4 }, { -10805, 10, -4 }, { -6897, 10, -4 }, { 6371, 10, -4 }, { -5614, 10, -4 }, { -17048, 10, -4 }, { 9396, 10, -4 }, { -7539, 10, -4 }, { 4925, 10, -4 }, { -13963, 10, -4 }, { -745, 10, -4 }, { 1203, 10, -4 }, { 13666, 10, -4 }, { 11807, 10, -4 }, { 9026, 10, -4 }, { 8784, 10, -4 }, { -8651, 10, -4 }, { -5566, 10, -4 }, { 11996, 10, -4 }, { 12544, 10, -4 }, { -2199, 10, -4 }, { -20539, 10, -4 }, { -11476, 10, -4 }, { 6149, 10, -4 }, { -10554, 10, -4 }, { -8808, 10, -4 }, { -8604, 10, -4 }, { -18328, 10, -4 }, { -131, 10, -3 }, { -11856, 10, -4 }, { 24911, 10, -4 }, { -21656, 10, -4 }, { -21797, 10, -4 }, { 31255, 10, -4 }, { -27409, 10, -4 }, { 19645, 10, -4 }, { -1575, 10, -3 }, { 6471, 10, -4 }, { -21856, 10, -4 }, { 1678, 10, -4 }, { 21904, 10, -4 }, { 18609, 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 "004D854200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 108129, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4569, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 18342457024816366245", "10906281 52 18130522893706395596", "11007060 377 18268989963053159256", "11135609 187 18411978070512341304", "11227688 84 17695323152477311463", "11578080 2 17751387022637625713", "12597179 24 18040721338259617403", "12660671 118 18053945048485344910", "12788726 201 17989214737415405096", "13947920 75 16845567591734371341", "14117953 113 18337391535833267342", "14394314 77 18413389826262991440", "14856354 85 15791733035625261937", "15183329 4 18341889688546074029", "15351339 4 18341039787558818771", "15420108 30 17197719012517406977", "15439362 3 18190175690502291045", "15927050 60 18411134749447521671", "16112460 7 18413674608775515456", "16628084 112 18266176137099634048", "20511986 3 17988912341062099692", "22440779 20 17102304875064096986", "22899556 105 17914311706206873479", "23559900 14 17560230448489598152", "3298306 158 18410011018392772107", "3383291 50 18059294399934352094", "4015057 19 17059776753065435433", "4058900 60 18262239919752559849", "4073 2 18195807603971895440", "504579 68 18341625832633000844", "5265222 85 18337109063760141924", "563151 97 18268158560469806313", "6036956 94 18410865338864906680", "6371380 46 18341325673852122472", "6669772 16 17895196541880531755", "7226269 152 18059861674719016457", "9961470 85 18410575072707404266" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69018, 10, -2 }, { 1704, 10, -2 }, { 483, 10, -2 }, { 164, 10, -2 }, { 2096, 10, -2 }, { 599, 10, -2 }, { -31, 10, -2 }, { -1652, 10, -2 }, { 5, 10, 0 }, { 148, 10, -2 }, { -89, 10, -2 }, { -214, 10, -2 }, { -2, 10, -1 }, { -85, 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 { 149083, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3822, 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, 188, 347, 10, 216, 236, 226, 258, 279, 54, 211, 476, 86, 113, 314, 254, 200, 89, 519, 37, 41, 136, 284, 545, 42, 386, 315, 281, 155, 6, 121, 546, 195, 233, 286, 14, 466, 149, 130, 541, 271, 419, 524, 468, 440, 112, 289, 78, 243, 429, 343, 385, 169, 185, 479, 431, 35, 207, 369, 338, 274, 25, 177, 448, 15, 421, 213, 513, 34, 548, 137, 393, 83, 529, 526, 173, 182, 140, 564, 63, 70, 523, 30, 278, 267, 4, 43, 263, 379, 269, 40, 47, 62, 23, 123, 235, 420, 32, 237, 31, 277, 358, 556, 102, 69, 241, 309, 302, 397, 244, 376, 28, 16, 189, 26, 388, 414, 573, 516, 20, 50, 203, 67, 192, 341, 7, 399, 234, 46, 2, 364, 58, 488, 368, 221, 3, 11, 68, 501, 319, 437, 133, 17, 48, 128, 504, 56, 5, 561, 371, 224, 33, 515, 27, 49, 392, 53, 175, 94, 45, 60, 24, 174, 19, 197, 430, 57, 71, 153, 262, 295, 95, 108, 126, 270, 90, 93, 238, 165, 21, 51, 44, 186, 212 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "44", "1 -0.2", "11 0.27", "12 0.3", "13 0.27", "15 0.54", "16 0.09", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.19", "20 0.1", "21 -0.15", "22 0.44", "23 0.54", "24 0.09", "25 0.1", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.19", "34 -0.15", "35 -0.15", "4 -0.57", "47 0.37", "5 -0.81", "51 0.15", "52 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.48", "8 0.27" } }, { 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 { 84, 10, -1 } }, { 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "5 5 8 9 10 11 rings", "6 16 17 18 19 20 21 rings", "6 24 25 27 28 31 32 rings", "6 26 29 30 33 34 35 rings", "7 1 7 17 20 23 24 25 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }