PC-Compounds ::= { { id { id cid 59428650 }, 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 }, element { s, o, o, 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, 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, 1, 1, 1, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34 }, aid2 { 2, 3, 6, 17, 15, 20, 10, 13, 15, 16, 45, 20, 31, 32, 24, 25, 51, 11, 15, 35, 12, 36, 37, 14, 38, 39, 14, 40, 41, 42, 43, 18, 20, 44, 21, 22, 19, 46, 47, 23, 24, 26, 48, 27, 49, 25, 28, 50, 30, 29, 52, 29, 53, 33, 54, 55, 34, 56, 57, 58, 59, 60, 61, 62, 34, 63, 64 }, order { double, double, 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, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 6, top 11, bottom 15, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 7, top 18, bottom 20, below 44, 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 }, conformers { { x { { 24376, 10, -4 }, { 24482, 10, -4 }, { 1771, 10, -3 }, { -7684, 10, -4 }, { -19161, 10, -4 }, { 18619, 10, -4 }, { -4401, 10, -4 }, { -2064, 10, -3 }, { -23115, 10, -4 }, { 1454, 10, -3 }, { 18766, 10, -4 }, { 15557, 10, -4 }, { 25537, 10, -4 }, { 17352, 10, -4 }, { -315, 10, -4 }, { -18276, 10, -4 }, { 41065, 10, -4 }, { -22763, 10, -4 }, { -25482, 10, -4 }, { -1954, 10, -3 }, { 50896, 10, -4 }, { 44429, 10, -4 }, { -37094, 10, -4 }, { -17074, 10, -4 }, { -35353, 10, -4 }, { 6409, 10, -3 }, { 57625, 10, -4 }, { -48954, 10, -4 }, { 67454, 10, -4 }, { -4492, 10, -3 }, { -21082, 10, -4 }, { -21429, 10, -4 }, { -58612, 10, -4 }, { -56605, 10, -4 }, { 19168, 10, -4 }, { 14193, 10, -4 }, { 29622, 10, -4 }, { 22058, 10, -4 }, { 5314, 10, -4 }, { 26438, 10, -4 }, { 3555, 10, -3 }, { 7484, 10, -4 }, { 22092, 10, -4 }, { -24508, 10, -4 }, { 2591, 10, -4 }, { -31994, 10, -4 }, { -1525, 10, -3 }, { 4851, 10, -3 }, { 36965, 10, -4 }, { -7348, 10, -4 }, { -19166, 10, -4 }, { 71745, 10, -4 }, { 60246, 10, -4 }, { -50669, 10, -4 }, { 77728, 10, -4 }, { -43366, 10, -4 }, { -20495, 10, -4 }, { -1271, 10, -3 }, { -30518, 10, -4 }, { -30759, 10, -4 }, { -21237, 10, -4 }, { -12886, 10, -4 }, { -67778, 10, -4 }, { -64238, 10, -4 } }, y { { -9799, 10, -4 }, { -23625, 10, -4 }, { 367, 10, -4 }, { -2665, 10, -4 }, { 35601, 10, -4 }, { -8967, 10, -4 }, { 14338, 10, -4 }, { 40482, 10, -4 }, { -27941, 10, -4 }, { 4464, 10, -4 }, { 7075, 10, -4 }, { -4376, 10, -4 }, { -17654, 10, -4 }, { -18175, 10, -4 }, { 4775, 10, -4 }, { 16802, 10, -4 }, { -4716, 10, -4 }, { 8428, 10, -4 }, { -5986, 10, -4 }, { 31724, 10, -4 }, { -14206, 10, -4 }, { 8801, 10, -4 }, { -11072, 10, -4 }, { -16596, 10, -4 }, { -24868, 10, -4 }, { -10179, 10, -4 }, { 12829, 10, -4 }, { -5244, 10, -4 }, { 3339, 10, -4 }, { -3316, 10, -3 }, { 35825, 10, -4 }, { 54951, 10, -4 }, { -13415, 10, -4 }, { -27156, 10, -4 }, { 12343, 10, -4 }, { 16315, 10, -4 }, { 8744, 10, -4 }, { -3477, 10, -4 }, { -3424, 10, -4 }, { -27819, 10, -4 }, { -1387, 10, -3 }, { -22454, 10, -4 }, { -24922, 10, -4 }, { 14265, 10, -4 }, { 19775, 10, -4 }, { 12593, 10, -4 }, { 8842, 10, -4 }, { -24784, 10, -4 }, { 16377, 10, -4 }, { -17114, 10, -4 }, { -37231, 10, -4 }, { -17566, 10, -4 }, { 23352, 10, -4 }, { 5451, 10, -4 }, { 6473, 10, -4 }, { -43859, 10, -4 }, { 44285, 10, -4 }, { 29125, 10, -4 }, { 30542, 10, -4 }, { 58515, 10, -4 }, { 57718, 10, -4 }, { 59557, 10, -4 }, { -8975, 10, -4 }, { -33315, 10, -4 } }, z { { 10929, 10, -4 }, { 15073, 10, -4 }, { 18713, 10, -4 }, { -14939, 10, -4 }, { 18686, 10, -4 }, { -515, 10, -3 }, { 619, 10, -4 }, { -3899, 10, -4 }, { 10037, 10, -4 }, { -10125, 10, -4 }, { -24541, 10, -4 }, { -34142, 10, -4 }, { -15041, 10, -4 }, { -27853, 10, -4 }, { -852, 10, -3 }, { 3814, 10, -4 }, { 8371, 10, -4 }, { 15855, 10, -4 }, { 12291, 10, -4 }, { 6956, 10, -4 }, { 5569, 10, -4 }, { 9114, 10, -4 }, { 5827, 10, -4 }, { 14751, 10, -4 }, { 4533, 10, -4 }, { 3509, 10, -4 }, { 7053, 10, -4 }, { 937, 10, -4 }, { 425, 10, -3 }, { -143, 10, -3 }, { -17737, 10, -4 }, { -2255, 10, -4 }, { -5052, 10, -4 }, { -6206, 10, -4 }, { -4112, 10, -4 }, { -28286, 10, -4 }, { -24727, 10, -4 }, { -42933, 10, -4 }, { -37935, 10, -4 }, { -11073, 10, -4 }, { -173, 10, -2 }, { -25679, 10, -4 }, { -35075, 10, -4 }, { -4814, 10, -4 }, { 5597, 10, -4 }, { 20107, 10, -4 }, { 23857, 10, -4 }, { 4924, 10, -4 }, { 11312, 10, -4 }, { 19436, 10, -4 }, { 1052, 10, -3 }, { 132, 10, -3 }, { 7636, 10, -4 }, { 1753, 10, -4 }, { 2644, 10, -4 }, { -2334, 10, -4 }, { -24654, 10, -4 }, { -19776, 10, -4 }, { -19374, 10, -4 }, { -6714, 10, -4 }, { 8316, 10, -4 }, { -73, 10, -2 }, { -8843, 10, -4 }, { -10894, 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 "038ACF2A00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 713021, 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 { 55931, 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 { "10369192 42 16845298293401719944", "10985338 15 17767704762609837577", "11115154 58 18187633752978851247", "11445158 3 17131263700884999992", "11578080 2 17059233439965533473", "12107698 1 18411132554897685448", "12160290 23 18048626766660165473", "12166972 35 17677330657477578947", "12553582 1 18194149467010840651", "12788726 201 18261972768771635533", "12977781 61 17914338974336530902", "13782708 43 17916884430282172462", "14068700 675 18187355571403240978", "14394314 77 18408886227209984473", "14840074 17 17774156954037777031", "15183329 4 14490462097598823279", "20600515 1 18269291199770244385", "21223535 225 15213839581316860951", "2132832 1 17894636975717806772", "21583282 1 17838328945551209308", "23559900 14 18194392514835792897", "255183 313 18196672709090566905", "27425 322 17765706923980541957", "463206 1 18115870883359609619", "6081469 158 18342730845406773299", "613672 6 18199481011879562159", "7226269 152 18334570227392590979" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66015, 10, -2 }, { 1289, 10, -2 }, { 483, 10, -2 }, { 228, 10, -2 }, { 971, 10, -2 }, { 735, 10, -2 }, { -187, 10, -2 }, { -752, 10, -2 }, { 288, 10, -2 }, { -754, 10, -2 }, { -9, 10, -2 }, { 123, 10, -2 }, { -21, 10, -2 }, { 22, 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 { 1399564, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3702, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 35, 50, 51, 257, 91, 192, 148, 168, 79, 231, 260, 240, 139, 230, 13, 1, 208, 199, 203, 65, 16, 210, 106, 110, 187, 86, 176, 133, 243, 209, 31, 207, 155, 197, 140, 186, 238, 229, 217, 195, 77, 145, 159, 128, 80, 122, 115, 224, 48, 218, 11, 25, 94, 165, 62, 228, 232, 264, 18, 144, 259, 261, 126, 55, 28, 107, 225, 255, 132, 75, 227, 32, 56, 49, 57, 253, 10, 250, 101, 151, 235, 205, 19, 190, 2, 89, 212, 100, 233, 15, 198, 83, 239, 12, 120, 167, 234, 113, 249, 58, 181, 214, 23, 146, 138, 117, 196, 221, 114, 244, 163, 258, 87, 194, 119, 149, 193, 201, 74, 160, 172, 59, 72, 200, 92, 60, 236, 216, 6, 73, 131, 173, 202, 54, 220, 153, 223, 263, 179, 66, 27, 44, 125, 121, 242, 184, 81, 105, 93, 61, 41, 141, 63, 45, 191, 95, 76, 256, 21, 109, 4, 154, 252, 136, 211, 189, 112, 22, 169, 104, 78, 129, 166, 241, 222, 24, 99, 175, 37, 254, 17, 34, 170, 265, 251, 42, 70, 245, 262, 97, 14, 134, 90, 30, 157, 118, 180, 7, 127, 206, 71, 64, 33, 183, 39, 237, 123, 226, 158, 84, 111, 130, 150, 156, 5, 152, 52, 69, 162, 38, 85, 116, 36, 204, 135, 103, 171, 43, 8, 161, 248, 215, 68, 147, 108, 82, 124, 177, 185, 67, 40, 137, 98, 178, 247, 26, 164, 88, 246, 102, 188, 142, 53, 47, 96, 29, 46, 143, 9, 219, 20, 182, 213, 174 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 1.45", "10 0.42", "13 0.36", "15 0.57", "16 0.36", "17 -0.01", "18 0.18", "19 -0.18", "2 -0.65", "20 0.57", "21 -0.15", "22 -0.15", "24 -0.3", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 0.3", "32 0.3", "33 -0.15", "34 -0.15", "4 -0.57", "45 0.37", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.27", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.85", "63 0.15", "64 0.15", "7 -0.73", "8 -0.66", "9 0.03" } }, { 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 { 102, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 9 cation", "1 9 donor", "5 9 19 23 24 25 rings", "6 17 21 22 26 27 29 rings", "6 23 25 28 30 33 34 rings", "6 6 10 11 12 13 14 rings" } } }, count { heavy-atom 34, 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 } } }