PC-Compounds ::= { { id { id cid 57998877 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17 }, aid2 { 10, 42, 10, 4, 5, 19, 20, 6, 21, 22, 7, 23, 24, 8, 25, 26, 9, 27, 28, 10, 29, 30, 13, 31, 32, 12, 14, 33, 34, 15, 35, 36, 16, 17, 37, 38, 39, 40, 41, 18, 18 }, order { single, single, 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, triple, single, single, single, single, single, single, single, triple } }, 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 }, conformers { { x { { 88215, 10, -4 }, { 72178, 10, -4 }, { 26929, 10, -4 }, { 41754, 10, -4 }, { 16989, 10, -4 }, { 51184, 10, -4 }, { 2335, 10, -4 }, { 65905, 10, -4 }, { -7453, 10, -4 }, { 7535, 10, -3 }, { -72892, 10, -4 }, { -64743, 10, -4 }, { -21446, 10, -4 }, { -71042, 10, -4 }, { -6741, 10, -3 }, { -32846, 10, -4 }, { -57173, 10, -4 }, { -45833, 10, -4 }, { 25141, 10, -4 }, { 2477, 10, -3 }, { 441, 10, -2 }, { 43543, 10, -4 }, { 18782, 10, -4 }, { 18907, 10, -4 }, { 49368, 10, -4 }, { 48894, 10, -4 }, { 555, 10, -4 }, { 425, 10, -4 }, { 68254, 10, -4 }, { 67758, 10, -4 }, { -5411, 10, -4 }, { -5881, 10, -4 }, { -70098, 10, -4 }, { -83539, 10, -4 }, { -67284, 10, -4 }, { -54021, 10, -4 }, { -74118, 10, -4 }, { -77673, 10, -4 }, { -77981, 10, -4 }, { -64696, 10, -4 }, { -61509, 10, -4 }, { 94591, 10, -4 } }, y { { 7296, 10, -4 }, { 23378, 10, -4 }, { -433, 10, -3 }, { -8125, 10, -4 }, { -15927, 10, -4 }, { 3936, 10, -4 }, { -11432, 10, -4 }, { -141, 10, -4 }, { -23133, 10, -4 }, { 1162, 10, -3 }, { 1164, 10, -3 }, { 22585, 10, -4 }, { -18754, 10, -4 }, { -2129, 10, -4 }, { 36238, 10, -4 }, { -15078, 10, -4 }, { -6888, 10, -4 }, { -10755, 10, -4 }, { 865, 10, -4 }, { 2934, 10, -4 }, { -15071, 10, -4 }, { -13529, 10, -4 }, { -23026, 10, -4 }, { -21311, 10, -4 }, { 9438, 10, -4 }, { 10856, 10, -4 }, { -4276, 10, -4 }, { -6038, 10, -4 }, { -6793, 10, -4 }, { -5493, 10, -4 }, { -30488, 10, -4 }, { -2821, 10, -3 }, { 11204, 10, -4 }, { 14254, 10, -4 }, { 22899, 10, -4 }, { 20457, 10, -4 }, { -1764, 10, -4 }, { -9288, 10, -4 }, { 38942, 10, -4 }, { 36359, 10, -4 }, { 43913, 10, -4 }, { 14734, 10, -4 } }, z { { 197, 10, -4 }, { -1213, 10, -4 }, { -454, 10, -4 }, { 357, 10, -4 }, { 75, 10, -3 }, { -367, 10, -4 }, { 463, 10, -4 }, { 356, 10, -4 }, { 1727, 10, -4 }, { -227, 10, -4 }, { 3675, 10, -4 }, { -3279, 10, -4 }, { 726, 10, -4 }, { -2726, 10, -4 }, { 2871, 10, -4 }, { -86, 10, -4 }, { -1775, 10, -4 }, { -996, 10, -4 }, { -9954, 10, -4 }, { 7485, 10, -4 }, { -7801, 10, -4 }, { 9733, 10, -4 }, { -7416, 10, -4 }, { 10112, 10, -4 }, { -9684, 10, -4 }, { 7834, 10, -4 }, { 8592, 10, -4 }, { -8905, 10, -4 }, { -8031, 10, -4 }, { 9738, 10, -4 }, { -6143, 10, -4 }, { 11316, 10, -4 }, { 14279, 10, -4 }, { 3291, 10, -4 }, { -13938, 10, -4 }, { -2549, 10, -4 }, { -13242, 10, -4 }, { 2269, 10, -4 }, { 1993, 10, -4 }, { 13475, 10, -4 }, { -2236, 10, -4 }, { -302, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0374FE1D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 367, 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 { 2543, 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 { "11135609 99 8502362339354688635", "125118 31 18334859472176507100", "13167372 99 18336544919974273139", "13668630 136 11023830565096162874", "14251757 52 18335417963521157330", "14344974 204 10954040164726456017", "14671636 106 9079105666404951872", "14729087 3 18408884048923242535", "15690457 1 9439407917360863730", "1768 4 18342185441148676113", "20281389 69 18113332016521261278", "20526848 3 18408323297782080159", "20621476 66 18335702766928879470", "20621476 8 18413111667438512774", "21095123 293 18113625616491628348", "21298829 104 18408888429615778765", "21424621 283 18334295353401300331", "21585482 111 18261952934449678205", "22288116 15 17417519320357730567", "246663 6 7925919183812143562", "306946 40 17131539631902333632", "33532 11 9655308025149755052", "5718773 13 9151168753516069367", "5937810 71 17846788369314585337", "59567204 34 18413108351586714137", "636775 72 18410292536293256137", "636775 8 8502381057534191162", "9980921 7 18113613449477026445" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35869, 10, -2 }, { 2966, 10, -2 }, { 306, 10, -2 }, { 63, 10, -2 }, { 245, 10, -1 }, { 247, 10, -2 }, { 0, 10, 0 }, { 2589, 10, -2 }, { -44, 10, -2 }, { -497, 10, -2 }, { 17, 10, -2 }, { -24, 10, -2 }, { 2, 10, -2 }, { -48, 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 { 669438, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2217, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 132, 125, 68, 176, 179, 196, 29, 6, 109, 187, 183, 14, 22, 65, 43, 158, 24, 159, 174, 4, 23, 177, 21, 194, 128, 130, 61, 44, 144, 99, 52, 74, 199, 46, 142, 39, 34, 185, 101, 60, 168, 107, 156, 12, 3, 112, 192, 26, 36, 147, 59, 152, 96, 54, 104, 116, 49, 129, 172, 123, 8, 202, 146, 165, 193, 2, 27, 111, 16, 35, 149, 203, 88, 200, 71, 5, 19, 84, 117, 11, 63, 201, 98, 190, 77, 106, 75, 184, 17, 186, 127, 58, 48, 143, 73, 131, 198, 160, 139, 181, 70, 178, 9, 167, 102, 195, 69, 32, 137, 93, 13, 110, 45, 81, 72, 134, 124, 47, 25, 138, 79, 136, 103, 100, 155, 153, 20, 41, 173, 89, 108, 154, 78, 67, 126, 50, 188, 140, 161, 197, 33, 10, 18, 28, 162, 157, 97, 55, 57, 170, 94, 163, 114, 169, 56, 15, 122, 62, 53, 85, 87, 151, 37, 51, 164, 66, 42, 90, 91, 180, 115, 171, 30, 82, 135, 40, 31, 145, 105, 7, 80, 86, 133, 83, 175, 189, 120, 38, 119, 150, 118, 92, 191, 148, 141, 166, 113, 95, 76, 182, 64, 121 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 -0.65", "10 0.66", "13 -0.2", "14 0.2", "17 -0.2", "2 -0.57", "42 0.5", "8 0.06", "9 0.2" } }, { 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 { 9, 10, 0 } }, { 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 { "5", "1 1 acceptor", "1 15 hydrophobe", "1 2 acceptor", "3 1 2 10 anion", "4 11 12 14 17 hydrophobe" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }