PC-Compound ::= { id { id cid 290 }, 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 }, element { p, p, o, o, o, o, o, o, o, o, o, o, o, n, n, n, 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, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 9, 11, 12, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 24, 24 }, aid2 { 6, 8, 9, 10, 8, 11, 12, 13, 19, 20, 17, 32, 18, 33, 21, 23, 36, 39, 40, 20, 22, 23, 23, 25, 25, 37, 38, 18, 19, 26, 20, 27, 21, 28, 29, 30, 31, 24, 34, 25, 35 }, order { single, single, single, double, single, single, single, double, single, single, single, single, 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, double, single, single, single } }, stereo { tetrahedral { center 17, above 4, top 18, bottom 19, below 26, parity any, type tetrahedral }, tetrahedral { center 18, above 5, top 17, bottom 20, below 27, parity any, type tetrahedral }, tetrahedral { center 19, above 3, top 17, bottom 21, below 28, parity any, type tetrahedral }, tetrahedral { center 20, above 3, top 14, bottom 18, below 29, 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 }, conformers { { x { { 36455, 10, -4 }, { 55294, 10, -4 }, { -6805, 10, -4 }, { -10215, 10, -4 }, { -33369, 10, -4 }, { 20635, 10, -4 }, { -44768, 10, -4 }, { 41148, 10, -4 }, { 37155, 10, -4 }, { 44482, 10, -4 }, { 65271, 10, -4 }, { 53203, 10, -4 }, { 59759, 10, -4 }, { -29066, 10, -4 }, { -48706, 10, -4 }, { -52673, 10, -4 }, { -10727, 10, -4 }, { -24143, 10, -4 }, { -1478, 10, -4 }, { -20623, 10, -4 }, { 12896, 10, -4 }, { -25249, 10, -4 }, { -41093, 10, -4 }, { -32423, 10, -4 }, { -44962, 10, -4 }, { -8295, 10, -4 }, { -28374, 10, -4 }, { -1701, 10, -4 }, { -21595, 10, -4 }, { 1352, 10, -3 }, { 17055, 10, -4 }, { -17138, 10, -4 }, { -29648, 10, -4 }, { -16119, 10, -4 }, { -29541, 10, -4 }, { 36226, 10, -4 }, { -61308, 10, -4 }, { -50036, 10, -4 }, { 74841, 10, -4 }, { 60267, 10, -4 } }, y { { -6631, 10, -4 }, { 15923, 10, -4 }, { -5037, 10, -4 }, { -35605, 10, -4 }, { -28696, 10, -4 }, { -6464, 10, -4 }, { -1047, 10, -4 }, { 8743, 10, -4 }, { -8941, 10, -4 }, { -16454, 10, -4 }, { 9131, 10, -4 }, { 30896, 10, -4 }, { 1508, 10, -3 }, { 3082, 10, -4 }, { 16798, 10, -4 }, { 35079, 10, -4 }, { -27174, 10, -4 }, { -20336, 10, -4 }, { -15252, 10, -4 }, { -8042, 10, -4 }, { -1822, 10, -3 }, { 11196, 10, -4 }, { 595, 10, -3 }, { 21678, 10, -4 }, { 24345, 10, -4 }, { -33111, 10, -4 }, { -17908, 10, -4 }, { -1137, 10, -3 }, { -9973, 10, -4 }, { -21169, 10, -4 }, { -26214, 10, -4 }, { -42348, 10, -4 }, { -30993, 10, -4 }, { 8732, 10, -4 }, { 28006, 10, -4 }, { -18045, 10, -4 }, { 37273, 10, -4 }, { 41122, 10, -4 }, { 11242, 10, -4 }, { 37551, 10, -4 } }, z { { -36, 10, -3 }, { -171, 10, -3 }, { -3445, 10, -4 }, { 14873, 10, -4 }, { -4616, 10, -4 }, { 3009, 10, -4 }, { -18926, 10, -4 }, { 137, 10, -3 }, { -16357, 10, -4 }, { 767, 10, -3 }, { 9039, 10, -4 }, { 4004, 10, -4 }, { -16007, 10, -4 }, { -2526, 10, -4 }, { -5464, 10, -4 }, { 8352, 10, -4 }, { 3528, 10, -4 }, { 214, 10, -3 }, { 513, 10, -3 }, { -612, 10, -3 }, { 126, 10, -3 }, { 805, 10, -3 }, { -9471, 10, -4 }, { 12049, 10, -4 }, { 4531, 10, -4 }, { -5367, 10, -4 }, { 11958, 10, -4 }, { 15395, 10, -4 }, { -16868, 10, -4 }, { -9267, 10, -4 }, { 7473, 10, -4 }, { 13799, 10, -4 }, { -133, 10, -2 }, { 13331, 10, -4 }, { 20336, 10, -4 }, { -19888, 10, -4 }, { 3504, 10, -4 }, { 16064, 10, -4 }, { 8632, 10, -4 }, { 2583, 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 "0000012200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 101333, 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 { 81298, 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 { "12107183 9 18191294989060387130", "12390115 104 18336839640271337499", "12788726 201 18191575565819655691", "14251764 38 18267308810254649348", "14251764 75 18335989700730032032", "14739800 52 18267847549851508952", "14790565 3 18195530294601615929", "14950920 106 13334740123932509670", "15342168 16 18192436264854592613", "17834072 32 18409170986971441384", "20238998 120 17833555974518610603", "21033648 144 18261666000194416510", "21401589 2 18334020484131354563", "22950370 63 9222938301066463690", "283562 15 18261953067878741291", "2838139 119 18271801337492935596", "312425 83 17703797981148043510", "314194 84 9798822922188234279", "3472631 163 18343022142614792725", "4258327 124 17459197428998529247", "441001 317 18411979199972513590", "474 4 18264768753763198843", "5104073 3 18040431092791130434", "633830 44 18268709403300277519", "7288768 16 18186809058432145267", "7808743 9 18410853248272979633", "7970288 3 9222643597760013961", "9981440 41 18410011069896210450" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44268, 10, -2 }, { 1466, 10, -2 }, { 394, 10, -2 }, { 123, 10, -2 }, { 1804, 10, -2 }, { 4, 10, -2 }, { 3, 10, -1 }, { -1421, 10, -2 }, { 165, 10, -2 }, { -265, 10, -2 }, { -137, 10, -2 }, { -18, 10, -2 }, { 0, 10, 0 }, { -105, 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 { 889618, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2613, 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, 225, 291, 132, 363, 319, 6, 229, 118, 11, 251, 96, 430, 327, 523, 26, 145, 22, 28, 51, 241, 515, 479, 388, 121, 186, 263, 39, 84, 494, 414, 44, 111, 365, 65, 384, 362, 5, 155, 68, 59, 101, 144, 284, 3, 320, 40, 395, 326, 117, 443, 7, 338, 217, 75, 29, 292, 88, 62, 530, 390, 52, 459, 235, 13, 444, 67, 406, 147, 81, 315, 149, 49, 317, 409, 518, 33, 140, 34, 428, 355, 4, 9, 70, 333, 336, 63, 55, 10, 73, 392, 448, 370, 258, 190, 86, 38, 335, 286, 314, 160, 35, 45, 423, 329, 90, 283, 203, 56, 247, 122, 36, 424, 426, 268, 223, 173, 367, 275, 102, 135, 47, 491, 139, 119, 172, 418, 97, 282, 2, 127, 215, 175, 80, 64, 236, 199, 25, 113, 156, 19, 231, 280, 432, 82, 285, 200, 126, 205, 182, 184, 410, 431, 402, 159 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "34", "1 1.51", "10 -0.7", "11 -0.77", "12 -0.77", "13 -0.7", "14 -0.47", "15 -0.66", "16 -0.85", "17 0.28", "18 0.28", "19 0.28", "2 1.51", "20 0.58", "21 0.28", "22 -0.04", "23 0.84", "24 -0.14", "25 0.49", "3 -0.56", "32 0.4", "33 0.4", "34 0.15", "35 0.15", "36 0.5", "37 0.4", "38 0.4", "39 0.5", "4 -0.68", "40 0.5", "5 -0.68", "6 -0.55", "7 -0.57", "8 -0.54", "9 -0.77" } }, { 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 { 7, 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 { "16", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 15 donor", "1 16 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 7 acceptor", "1 9 acceptor", "4 2 11 12 13 anion", "5 3 17 18 19 20 rings", "6 14 15 22 23 24 25 rings" } } }, count { heavy-atom 25, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }