PC-Compounds ::= { { id { id cid 5307805 }, 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 }, element { o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 13, 13, 14, 15, 16, 16, 16, 17, 17, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 14, 20, 12, 18, 21, 18, 22, 23, 9, 15, 31, 8, 10, 14, 26, 9, 27, 28, 11, 12, 29, 30, 12, 13, 15, 16, 17, 18, 32, 33, 34, 19, 35, 20, 36, 37, 22, 38, 39, 40, 41, 24, 25, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 14, below 26, 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 }, conformers { { x { { 44764, 10, -4 }, { 29633, 10, -4 }, { -31128, 10, -4 }, { -28996, 10, -4 }, { -48671, 10, -4 }, { -4414, 10, -4 }, { 32658, 10, -4 }, { 18461, 10, -4 }, { 9144, 10, -4 }, { 36596, 10, -4 }, { 12554, 10, -4 }, { 26361, 10, -4 }, { 594, 10, -4 }, { 43031, 10, -4 }, { -9734, 10, -4 }, { -678, 10, -4 }, { 51217, 10, -4 }, { -23719, 10, -4 }, { 58619, 10, -4 }, { 54328, 10, -4 }, { -45305, 10, -4 }, { -51438, 10, -4 }, { -54202, 10, -4 }, { -69287, 10, -4 }, { -5039, 10, -3 }, { 32441, 10, -4 }, { 18394, 10, -4 }, { 15251, 10, -4 }, { 46305, 10, -4 }, { 37519, 10, -4 }, { -9683, 10, -4 }, { -3653, 10, -4 }, { -8255, 10, -4 }, { 8573, 10, -4 }, { 51857, 10, -4 }, { 6614, 10, -3 }, { 56943, 10, -4 }, { -47477, 10, -4 }, { -49285, 10, -4 }, { -62166, 10, -4 }, { -47112, 10, -4 }, { -49911, 10, -4 }, { -73578, 10, -4 }, { -72118, 10, -4 }, { -74086, 10, -4 }, { -5425, 10, -3 }, { -39496, 10, -4 }, { -54245, 10, -4 } }, y { { 19505, 10, -4 }, { -3247, 10, -3 }, { -6905, 10, -4 }, { -29597, 10, -4 }, { 13731, 10, -4 }, { -2936, 10, -4 }, { 2664, 10, -4 }, { 7913, 10, -4 }, { -3662, 10, -4 }, { -9419, 10, -4 }, { -16845, 10, -4 }, { -20761, 10, -4 }, { -24398, 10, -4 }, { 13762, 10, -4 }, { -1555, 10, -3 }, { -39015, 10, -4 }, { 1932, 10, -3 }, { -1828, 10, -3 }, { 29295, 10, -4 }, { 29013, 10, -4 }, { -834, 10, -3 }, { 5306, 10, -4 }, { 26695, 10, -4 }, { 25531, 10, -4 }, { 35443, 10, -4 }, { -936, 10, -4 }, { 13048, 10, -4 }, { 15157, 10, -4 }, { -13365, 10, -4 }, { -6414, 10, -4 }, { 552, 10, -3 }, { -43745, 10, -4 }, { -41347, 10, -4 }, { -43773, 10, -4 }, { 16614, 10, -4 }, { 35867, 10, -4 }, { 34624, 10, -4 }, { -15039, 10, -4 }, { -12602, 10, -4 }, { 3748, 10, -4 }, { 9743, 10, -4 }, { 31226, 10, -4 }, { 18611, 10, -4 }, { 22041, 10, -4 }, { 35298, 10, -4 }, { 31241, 10, -4 }, { 35925, 10, -4 }, { 45621, 10, -4 } }, z { { 8547, 10, -4 }, { 5679, 10, -4 }, { -4401, 10, -4 }, { -1177, 10, -4 }, { 2839, 10, -4 }, { -191, 10, -3 }, { -4195, 10, -4 }, { -859, 10, -4 }, { -31, 10, -3 }, { 467, 10, -3 }, { 1874, 10, -4 }, { 3959, 10, -4 }, { 148, 10, -3 }, { -3571, 10, -4 }, { -856, 10, -4 }, { 3258, 10, -4 }, { -12981, 10, -4 }, { -2075, 10, -4 }, { -6197, 10, -4 }, { 6868, 10, -4 }, { -58, 10, -2 }, { -8282, 10, -4 }, { 1052, 10, -4 }, { -51, 10, -3 }, { 12899, 10, -4 }, { -14599, 10, -4 }, { 8834, 10, -4 }, { -8438, 10, -4 }, { 1442, 10, -4 }, { 15178, 10, -4 }, { -3632, 10, -4 }, { -616, 10, -3 }, { 10816, 10, -4 }, { 6562, 10, -4 }, { -23422, 10, -4 }, { -10315, 10, -4 }, { 1572, 10, -3 }, { -14189, 10, -4 }, { 3478, 10, -4 }, { -9671, 10, -4 }, { -17323, 10, -4 }, { -7974, 10, -4 }, { 682, 10, -3 }, { -10493, 10, -4 }, { 758, 10, -4 }, { 22252, 10, -4 }, { 13931, 10, -4 }, { 11766, 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 "0050FD9D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 369038, 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 { 50832, 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 { "10050765 1 18409730672756031803", "100830 2 17914347775268339473", "10411042 1 17328863197464743795", "10595046 47 18411973689962464071", "10917259 69 18269564845438942372", "11135609 201 18341339980614409147", "12107183 9 18264198115465370890", "12293681 160 18060706108170109193", "12390115 104 18337963384136044847", "12422481 6 17168134637784387484", "13073987 5 18334856164323883779", "13540713 5 18337934762464350607", "13944108 23 17982454789319438073", "14251764 75 18411142415952984961", "14347332 77 9727637206843580187", "14429114 114 18412539890932120505", "14739800 52 18271228513219790824", "14790565 3 18410575093258307757", "14849402 71 18120656829604551387", "15475509 35 15864908699849589826", "15475509 8 17839470985776429774", "17980427 26 18336530651845724150", "20691028 202 18339922619985457969", "20739085 24 18041567922903970143", "21033648 144 18186792574680102655", "21304253 335 18334017198138429862", "21315764 268 18045498617434973429", "21421861 104 17895459342381247506", "21774942 28 18059857260231387320", "23559900 14 18341326726520348234", "23569914 152 17413613661513147908", "268830 7 18188758475410851791", "270888 7 18410009940409007701", "2748736 6 18337098038478853501", "2838139 119 18200306740521090124", "350125 39 18335417912208214470", "4058900 60 18187650227983061338", "5104073 3 18040711476329196139", "5283173 99 18199471137432886344", "6058803 2 18267001934905244751", "633830 44 18340763763022389319", "636775 72 18052253192411873392", "7288768 16 18113338626597203979", "7808743 9 18410570717129887801" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48016, 10, -2 }, { 157, 10, -1 }, { 504, 10, -2 }, { 9, 10, -1 }, { 1152, 10, -2 }, { 37, 10, -2 }, { 0, 10, 0 }, { -2168, 10, -2 }, { -74, 10, -2 }, { 48, 10, -2 }, { 108, 10, -2 }, { -17, 10, -2 }, { -46, 10, -2 }, { -185, 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 { 1021726, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2691, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 104, 61, 59, 130, 17, 498, 345, 108, 322, 417, 40, 444, 420, 161, 386, 58, 429, 123, 456, 335, 298, 486, 422, 297, 360, 440, 45, 402, 314, 290, 78, 51, 372, 116, 133, 178, 127, 377, 185, 378, 2, 287, 301, 368, 466, 94, 159, 137, 67, 86, 479, 245, 240, 10, 482, 433, 463, 296, 230, 145, 170, 9, 293, 141, 256, 35, 313, 6, 206, 122, 257, 38, 326, 120, 278, 113, 186, 261, 150, 266, 225, 361, 163, 477, 382, 79, 71, 407, 352, 41, 37, 160, 34, 24, 5, 286, 228, 202, 3, 89, 152, 111, 142, 204, 56, 349, 19, 14, 60, 121, 353, 432, 32, 12, 69, 7, 203, 131, 448, 147, 154, 144, 239, 194, 138, 81, 199, 260, 337, 4, 305, 31, 462, 238, 55, 64, 263, 8, 384, 80, 47, 57, 391, 191, 30, 112, 54, 39, 26, 385, 29, 187, 166, 11, 20, 496, 23, 50, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.28", "10 0.06", "11 -0.09", "12 0.6", "13 -0.18", "14 -0.04", "15 -0.24", "16 0.18", "17 -0.15", "18 0.81", "19 -0.15", "2 -0.57", "20 -0.01", "21 0.28", "22 0.28", "23 0.28", "3 -0.43", "31 0.27", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "5 -0.56", "6 0.03", "7 0.18", "8 0.18", "9 -0.33" } }, { 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 { 76, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "3 23 24 25 hydrophobe", "5 1 14 17 19 20 rings", "5 6 9 11 13 15 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 25, 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 20 } } }