PC-Compounds ::= { { id { id cid 43955015 }, 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 }, element { s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28 }, aid2 { 2, 3, 14, 16, 21, 28, 19, 20, 9, 19, 39, 17, 18, 20, 10, 11, 29, 12, 30, 31, 13, 32, 33, 13, 34, 35, 36, 37, 15, 21, 38, 20, 40, 41, 18, 22, 19, 42, 43, 23, 24, 25, 44, 26, 45, 27, 46, 26, 47, 48, 28, 49, 50 }, order { double, double, single, 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, double, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 1, top 15, bottom 21, below 38, 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 }, conformers { { x { { 25536, 10, -4 }, { 35392, 10, -4 }, { 22435, 10, -4 }, { 39632, 10, -4 }, { -2159, 10, -3 }, { 8249, 10, -4 }, { -36423, 10, -4 }, { -1455, 10, -4 }, { -48644, 10, -4 }, { -54322, 10, -4 }, { -59856, 10, -4 }, { -61855, 10, -4 }, { -65773, 10, -4 }, { 30091, 10, -4 }, { 18357, 10, -4 }, { 10226, 10, -4 }, { -12933, 10, -4 }, { -1379, 10, -4 }, { -23831, 10, -4 }, { 817, 10, -3 }, { 41982, 10, -4 }, { 979, 10, -3 }, { -13522, 10, -4 }, { 55193, 10, -4 }, { -2318, 10, -4 }, { -13977, 10, -4 }, { 61355, 10, -4 }, { 51471, 10, -4 }, { -46597, 10, -4 }, { -61426, 10, -4 }, { -46706, 10, -4 }, { -56483, 10, -4 }, { -67558, 10, -4 }, { -70589, 10, -4 }, { -55349, 10, -4 }, { -61645, 10, -4 }, { -76639, 10, -4 }, { 33811, 10, -4 }, { -37182, 10, -4 }, { 22073, 10, -4 }, { 12972, 10, -4 }, { -10021, 10, -4 }, { -1639, 10, -3 }, { 18674, 10, -4 }, { -22953, 10, -4 }, { 59822, 10, -4 }, { -2677, 10, -4 }, { -23456, 10, -4 }, { 71704, 10, -4 }, { 51251, 10, -4 } }, y { { -11903, 10, -4 }, { -22504, 10, -4 }, { -366, 10, -3 }, { 16304, 10, -4 }, { 14098, 10, -4 }, { 23796, 10, -4 }, { 11366, 10, -4 }, { 2991, 10, -4 }, { 13257, 10, -4 }, { 16, 10, -4 }, { 18662, 10, -4 }, { -5654, 10, -4 }, { 6361, 10, -4 }, { -1761, 10, -4 }, { 5609, 10, -4 }, { -19158, 10, -4 }, { 9031, 10, -4 }, { -11309, 10, -4 }, { 1195, 10, -3 }, { 11589, 10, -4 }, { 6701, 10, -4 }, { -33071, 10, -4 }, { -18017, 10, -4 }, { 6816, 10, -4 }, { -39394, 10, -4 }, { -31892, 10, -4 }, { 17156, 10, -4 }, { 22621, 10, -4 }, { 2001, 10, -3 }, { 1866, 10, -4 }, { -692, 10, -3 }, { 26155, 10, -4 }, { 23296, 10, -4 }, { -11461, 10, -4 }, { -12355, 10, -4 }, { 5224, 10, -4 }, { 7253, 10, -4 }, { -8849, 10, -4 }, { 9029, 10, -4 }, { 13689, 10, -4 }, { -1149, 10, -4 }, { 18552, 10, -4 }, { 2439, 10, -4 }, { -39226, 10, -4 }, { -12793, 10, -4 }, { 275, 10, -4 }, { -50183, 10, -4 }, { -36812, 10, -4 }, { 20239, 10, -4 }, { 30623, 10, -4 } }, z { { -6335, 10, -4 }, { -7409, 10, -4 }, { -17857, 10, -4 }, { -5789, 10, -4 }, { 1413, 10, -3 }, { 2513, 10, -4 }, { -3554, 10, -4 }, { -1062, 10, -4 }, { 3864, 10, -4 }, { 8814, 10, -4 }, { -4932, 10, -4 }, { -3187, 10, -4 }, { -11793, 10, -4 }, { 7596, 10, -4 }, { 13978, 10, -4 }, { -1077, 10, -4 }, { -785, 10, -3 }, { 167, 10, -4 }, { 2244, 10, -4 }, { 4418, 10, -4 }, { 3536, 10, -4 }, { 46, 10, -3 }, { 2532, 10, -4 }, { 7369, 10, -4 }, { 3141, 10, -4 }, { 4089, 10, -4 }, { -77, 10, -4 }, { -7931, 10, -4 }, { 12242, 10, -4 }, { 16967, 10, -4 }, { 1251, 10, -3 }, { -12164, 10, -4 }, { 1359, 10, -4 }, { -57, 10, -4 }, { -8929, 10, -4 }, { -21883, 10, -4 }, { -12795, 10, -4 }, { 15136, 10, -4 }, { -13413, 10, -4 }, { 20415, 10, -4 }, { 2075, 10, -3 }, { -12426, 10, -4 }, { -15895, 10, -4 }, { -563, 10, -4 }, { 357, 10, -3 }, { 14618, 10, -4 }, { 4323, 10, -4 }, { 6074, 10, -4 }, { 239, 10, -4 }, { -15182, 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 "029EB34700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 681828, 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 { 50778, 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 { "10090160 65 18408881811361189429", "10319688 67 18128232628397450432", "10411042 1 17473825026605154586", "10493431 412 18410293631166531488", "10835480 77 18261948536977998117", "10906281 52 18270411593059573476", "1100329 8 18267584787187879033", "11135609 187 18412542111229609745", "11136131 41 18261100838275705538", "11719270 70 18338226090211290523", "12107183 9 18261944177680755138", "12597179 24 18272937141320264486", "12925494 130 17840293747419295232", "13631057 29 18200305646058914111", "13692114 37 18057868333231566823", "13911987 19 18409174328541166829", "14765038 42 18059029319590946523", "14767858 380 18271796952489478325", "14787075 74 18202565064379522617", "14790565 3 18409450301680368045", "15131766 46 16517670298266076948", "15849732 13 17894630374569174964", "15927050 60 18410853278539165294", "16728300 4 17172334652581522706", "173720 79 18113896074365098906", "18608769 82 18267306607337372587", "19319366 153 18342449309883873871", "20567600 254 18410851057802553204", "20715895 44 18409449206880218268", "20775438 99 18202561761175951470", "21049683 118 18194374871110160920", "21054139 6 18341321284716851303", "21236236 1 18339641269082322231", "21360443 126 18334291003068791175", "21521721 280 18413114952755808313", "22149856 69 18264513736354679433", "22393880 68 18125161533428231517", "23559900 14 17902788557921786891", "23569917 315 18413110541693610990", "249057 3 18408041828134129812", "27425 322 17531533204316634872", "3178227 256 18337400421930991153", "335352 9 18411420593032908150", "350125 39 18266180715455448993", "4073 2 18335423431736977705", "4258327 124 17970362614082925588", "4340502 62 18411419505519887332", "474229 33 18408602574246887523", "484989 97 18338250296452551742", "5171179 24 17483949746600944515", "5486654 2 18412263956156831169", "59755656 215 18272931630676600885", "59755656 520 18335976545065810991", "6669772 16 18343585118538848406" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54077, 10, -2 }, { 1409, 10, -2 }, { 354, 10, -2 }, { 108, 10, -2 }, { 1078, 10, -2 }, { 372, 10, -2 }, { -4, 10, -2 }, { -107, 10, -1 }, { -181, 10, -2 }, { -96, 10, -2 }, { 1, 10, -2 }, { -5, 10, -2 }, { -17, 10, -2 }, { 29, 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 { 1156013, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2981, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 112, 146, 178, 70, 160, 142, 143, 184, 119, 170, 77, 87, 129, 117, 175, 94, 38, 110, 89, 134, 31, 148, 86, 90, 149, 10, 108, 88, 101, 150, 47, 107, 49, 36, 168, 165, 99, 44, 114, 135, 147, 136, 151, 56, 174, 139, 68, 140, 171, 144, 29, 98, 18, 96, 109, 181, 162, 133, 30, 113, 169, 60, 48, 104, 14, 85, 26, 179, 97, 166, 59, 76, 57, 182, 13, 128, 92, 173, 19, 45, 153, 52, 79, 9, 65, 177, 154, 66, 58, 186, 122, 21, 132, 80, 71, 164, 180, 6, 102, 4, 62, 123, 111, 155, 74, 69, 28, 116, 138, 145, 61, 73, 172, 5, 103, 24, 23, 120, 91, 137, 25, 27, 158, 12, 131, 84, 83, 176, 183, 141, 156, 50, 105, 46, 72, 64, 2, 161, 54, 34, 81, 118, 127, 100, 126, 159, 152, 20, 7, 51, 163, 185, 78, 125, 115, 167, 63, 93, 42, 124, 33, 16, 75, 82, 106, 32, 39, 157, 37, 41, 3, 67, 130, 22, 53, 8, 121, 40, 95, 15, 55, 43, 35, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 1.2", "14 0.29", "15 0.06", "16 -0.01", "17 0.36", "18 0.12", "19 0.57", "2 -0.65", "20 0.57", "21 -0.04", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.01", "3 -0.65", "39 0.37", "4 -0.28", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "6 -0.57", "7 -0.73", "8 -0.48", "9 0.3" } }, { 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 { 66, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "5 4 21 24 27 28 rings", "5 9 10 11 12 13 rings", "6 16 18 22 23 25 26 rings", "7 1 8 14 15 16 18 20 rings" } } }, count { heavy-atom 28, 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 4 } } }