PC-Compounds ::= { { id { id cid 67132630 }, 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, 64, 65, 66, 67, 68, 69, 70, 71 }, element { 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36, 36, 37 }, aid2 { 17, 18, 7, 9, 10, 8, 11, 47, 12, 17, 19, 18, 20, 52, 8, 38, 39, 13, 40, 11, 41, 42, 12, 43, 44, 45, 46, 14, 48, 49, 50, 15, 18, 16, 21, 17, 22, 25, 26, 23, 24, 51, 27, 53, 28, 54, 29, 55, 56, 32, 33, 30, 57, 31, 58, 28, 59, 60, 61, 62, 63, 34, 64, 34, 65, 35, 66, 36, 67, 68, 37, 69, 37, 70, 71 }, order { 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, double, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 7, bottom 13, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 6, top 23, bottom 24, below 51, parity clockwise, 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, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 20923, 10, -4 }, { -15968, 10, -4 }, { 23951, 10, -4 }, { 40289, 10, -4 }, { 16532, 10, -4 }, { -21974, 10, -4 }, { 32007, 10, -4 }, { 44296, 10, -4 }, { 19889, 10, -4 }, { 12274, 10, -4 }, { 3213, 10, -3 }, { 7161, 10, -4 }, { 52359, 10, -4 }, { -5547, 10, -4 }, { -973, 10, -3 }, { -384, 10, -4 }, { 13343, 10, -4 }, { -14984, 10, -4 }, { 29669, 10, -4 }, { -318, 10, -2 }, { -22828, 10, -4 }, { -3938, 10, -4 }, { -3205, 10, -3 }, { -45477, 10, -4 }, { 41028, 10, -4 }, { 30995, 10, -4 }, { -26387, 10, -4 }, { -16925, 10, -4 }, { -18374, 10, -4 }, { 53714, 10, -4 }, { 4368, 10, -3 }, { -54294, 10, -4 }, { -49248, 10, -4 }, { 5504, 10, -3 }, { -66883, 10, -4 }, { -61836, 10, -4 }, { -70654, 10, -4 }, { 25933, 10, -4 }, { 35495, 10, -4 }, { 5083, 10, -3 }, { 13137, 10, -4 }, { 14503, 10, -4 }, { 4706, 10, -4 }, { 14644, 10, -4 }, { 28864, 10, -4 }, { 38247, 10, -4 }, { 34792, 10, -4 }, { 46414, 10, -4 }, { 55776, 10, -4 }, { 61227, 10, -4 }, { -28741, 10, -4 }, { -20529, 10, -4 }, { -30478, 10, -4 }, { 3264, 10, -4 }, { -39209, 10, -4 }, { -35533, 10, -4 }, { 4018, 10, -3 }, { 22276, 10, -4 }, { -36553, 10, -4 }, { -19659, 10, -4 }, { -14409, 10, -4 }, { -19169, 10, -4 }, { -11151, 10, -4 }, { 62559, 10, -4 }, { 44713, 10, -4 }, { -51482, 10, -4 }, { -42684, 10, -4 }, { 64917, 10, -4 }, { -73751, 10, -4 }, { -64789, 10, -4 }, { -80458, 10, -4 } }, y { { 36308, 10, -4 }, { -11328, 10, -4 }, { -1337, 10, -3 }, { -28613, 10, -4 }, { 13226, 10, -4 }, { -8542, 10, -4 }, { -2476, 10, -3 }, { -26777, 10, -4 }, { -15263, 10, -4 }, { -11451, 10, -4 }, { -17317, 10, -4 }, { 285, 10, -3 }, { -38946, 10, -4 }, { 5577, 10, -4 }, { 19478, 10, -4 }, { 2978, 10, -3 }, { 26773, 10, -4 }, { -5661, 10, -4 }, { 10811, 10, -4 }, { -19114, 10, -4 }, { 22916, 10, -4 }, { 43113, 10, -4 }, { -2545, 10, -3 }, { -14037, 10, -4 }, { 14631, 10, -4 }, { 4661, 10, -4 }, { 36178, 10, -4 }, { 46272, 10, -4 }, { -30589, 10, -4 }, { 12298, 10, -4 }, { 2328, 10, -4 }, { -22446, 10, -4 }, { -953, 10, -4 }, { 6146, 10, -4 }, { -17769, 10, -4 }, { 3725, 10, -4 }, { -4684, 10, -4 }, { -33917, 10, -4 }, { -22957, 10, -4 }, { -17978, 10, -4 }, { -23869, 10, -4 }, { -6442, 10, -4 }, { -19007, 10, -4 }, { -13549, 10, -4 }, { -1918, 10, -3 }, { -8211, 10, -4 }, { -37173, 10, -4 }, { -48139, 10, -4 }, { -37686, 10, -4 }, { -4032, 10, -3 }, { -26817, 10, -4 }, { -2748, 10, -4 }, { 15292, 10, -4 }, { 51195, 10, -4 }, { -33761, 10, -4 }, { -18143, 10, -4 }, { 19306, 10, -4 }, { 1899, 10, -4 }, { 38563, 10, -4 }, { 56582, 10, -4 }, { -37768, 10, -4 }, { -35644, 10, -4 }, { -22442, 10, -4 }, { 15237, 10, -4 }, { -2403, 10, -4 }, { -32666, 10, -4 }, { 5774, 10, -4 }, { 433, 10, -3 }, { -24317, 10, -4 }, { 13901, 10, -4 }, { -1044, 10, -4 } }, z { { 2842, 10, -4 }, { -14909, 10, -4 }, { -6259, 10, -4 }, { -24696, 10, -4 }, { 3646, 10, -4 }, { 7449, 10, -4 }, { -1643, 10, -4 }, { -1068, 10, -3 }, { -20239, 10, -4 }, { 232, 10, -3 }, { -29183, 10, -4 }, { 149, 10, -3 }, { -6168, 10, -4 }, { -2344, 10, -4 }, { -4889, 10, -4 }, { -3593, 10, -4 }, { 1044, 10, -4 }, { -4093, 10, -4 }, { 9147, 10, -4 }, { 8256, 10, -4 }, { -8666, 10, -4 }, { -6231, 10, -4 }, { 22271, 10, -4 }, { 4157, 10, -4 }, { 2009, 10, -4 }, { 21595, 10, -4 }, { -11273, 10, -4 }, { -10106, 10, -4 }, { 26603, 10, -4 }, { 7318, 10, -4 }, { 26905, 10, -4 }, { -2634, 10, -4 }, { 7176, 10, -4 }, { 19767, 10, -4 }, { -6407, 10, -4 }, { 3405, 10, -4 }, { -3388, 10, -4 }, { -1415, 10, -4 }, { 8596, 10, -4 }, { -998, 10, -3 }, { -21256, 10, -4 }, { -23894, 10, -4 }, { -65, 10, -4 }, { 12815, 10, -4 }, { -39474, 10, -4 }, { -2944, 10, -3 }, { -25495, 10, -4 }, { -6645, 10, -4 }, { 4162, 10, -4 }, { -12455, 10, -4 }, { 1047, 10, -4 }, { 15678, 10, -4 }, { -9867, 10, -4 }, { -5258, 10, -4 }, { 2245, 10, -3 }, { 29684, 10, -4 }, { -7768, 10, -4 }, { 27465, 10, -4 }, { -1426, 10, -3 }, { -12136, 10, -4 }, { 19353, 10, -4 }, { 36281, 10, -4 }, { 27708, 10, -4 }, { 1744, 10, -4 }, { 36627, 10, -4 }, { -5028, 10, -4 }, { 12625, 10, -4 }, { 23902, 10, -4 }, { -1169, 10, -3 }, { 579, 10, -3 }, { -6316, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04005CD600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1191059, 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 { 60921, 10, -3 } }, { urn { label "Fingerprint", name 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16916768696046892362", "6004065 56 18264479775732284283", "613672 6 18261960742720834115" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 72978, 10, -2 }, { 1374, 10, -2 }, { 538, 10, -2 }, { 22, 10, -1 }, { 1166, 10, -2 }, { 393, 10, -2 }, { -24, 10, -2 }, { -938, 10, -2 }, { -141, 10, -2 }, { -63, 10, -2 }, { 158, 10, -2 }, { -265, 10, -2 }, { -172, 10, -2 }, { 418, 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 { 1581346, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3969, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 26, 48, 62, 74, 30, 52, 63, 25, 53, 66, 61, 88, 59, 80, 4, 70, 37, 22, 50, 60, 47, 82, 27, 43, 87, 14, 2, 67, 9, 44, 42, 35, 58, 18, 78, 76, 29, 73, 71, 10, 65, 84, 86, 81, 56, 41, 77, 51, 38, 69, 6, 24, 54, 55, 36, 72, 45, 13, 46, 20, 15, 34, 85, 8, 12, 39, 75, 19, 3, 89, 21, 32, 64, 31, 5, 16, 49, 7, 11, 83, 33, 57, 17, 79, 40, 28, 68, 23 } } } } }, 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 0.41", "11 0.27", "12 -0.03", "14 -0.01", "15 0.03", "16 0.09", "17 0.54", "18 0.62", "19 0.12", "2 -0.57", "20 0.44", "21 -0.15", "22 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.81", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "4 -0.9", "47 0.36", "5 -0.29", "52 0.37", "53 0.15", "54 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 0.27", "70 0.15", "71 0.15", "8 0.27", "9 0.27" } }, { 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 { 92, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 29 hydrophobe", "1 3 cation", "1 4 cation", "1 4 donor", "1 6 donor", "6 15 16 21 22 27 28 rings", "6 19 25 26 30 31 34 rings", "6 24 32 33 35 36 37 rings", "6 3 4 7 8 9 11 rings", "6 5 12 14 15 16 17 rings" } } }, count { heavy-atom 37, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }