PC-Compounds ::= { { id { id cid 5315615 }, 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, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 15, 16, 16, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25 }, aid2 { 10, 18, 14, 38, 15, 39, 17, 40, 14, 18, 24, 41, 26, 42, 10, 11, 27, 28, 14, 29, 12, 13, 15, 30, 16, 31, 17, 17, 32, 20, 21, 22, 23, 21, 33, 34, 24, 35, 25, 36, 26, 26, 37 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 10, above 1, top 9, bottom 14, below 29, parity any, type tetrahedral }, planar { left 20, ltop 18, lbottom 33, right 21, rtop 34, rbottom 19, parity opposite, type planar } }, 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 { { -9533, 10, -4 }, { -25489, 10, -4 }, { -33453, 10, -4 }, { -55458, 10, -4 }, { -10892, 10, -4 }, { 1826, 10, -4 }, { 73054, 10, -4 }, { 70544, 10, -4 }, { -32536, 10, -4 }, { -21549, 10, -4 }, { -38643, 10, -4 }, { -33169, 10, -4 }, { -49609, 10, -4 }, { -18625, 10, -4 }, { -38813, 10, -4 }, { -55251, 10, -4 }, { -49855, 10, -4 }, { 1331, 10, -4 }, { 36714, 10, -4 }, { 12657, 10, -4 }, { 24838, 10, -4 }, { 49362, 10, -4 }, { 35454, 10, -4 }, { 60754, 10, -4 }, { 46845, 10, -4 }, { 59495, 10, -4 }, { -40488, 10, -4 }, { -28571, 10, -4 }, { -24249, 10, -4 }, { -2456, 10, -3 }, { -53866, 10, -4 }, { -63847, 10, -4 }, { 10688, 10, -4 }, { 26222, 10, -4 }, { 50476, 10, -4 }, { 25815, 10, -4 }, { 45725, 10, -4 }, { -23505, 10, -4 }, { -25886, 10, -4 }, { -62981, 10, -4 }, { 79765, 10, -4 }, { 67748, 10, -4 } }, y { { -10742, 10, -4 }, { -4116, 10, -3 }, { 35948, 10, -4 }, { 34703, 10, -4 }, { -36571, 10, -4 }, { -23983, 10, -4 }, { -2762, 10, -4 }, { 22497, 10, -4 }, { -12746, 10, -4 }, { -18161, 10, -4 }, { -3, 10, -3 }, { 12182, 10, -4 }, { -811, 10, -4 }, { -32696, 10, -4 }, { 23929, 10, -4 }, { 10935, 10, -4 }, { 23304, 10, -4 }, { -14806, 10, -4 }, { -59, 10, -4 }, { -6028, 10, -4 }, { -793, 10, -3 }, { -5196, 10, -4 }, { 12625, 10, -4 }, { 235, 10, -3 }, { 20173, 10, -4 }, { 15036, 10, -4 }, { -20214, 10, -4 }, { -10881, 10, -4 }, { -17175, 10, -4 }, { 1263, 10, -3 }, { -10398, 10, -4 }, { 10303, 10, -4 }, { 1654, 10, -4 }, { -15993, 10, -4 }, { -15081, 10, -4 }, { 17114, 10, -4 }, { 30059, 10, -4 }, { -50555, 10, -4 }, { 34436, 10, -4 }, { 32333, 10, -4 }, { 3794, 10, -4 }, { 30967, 10, -4 } }, z { { -3217, 10, -4 }, { 4107, 10, -4 }, { -6779, 10, -4 }, { 10161, 10, -4 }, { -12661, 10, -4 }, { 11927, 10, -4 }, { 5685, 10, -4 }, { -5623, 10, -4 }, { -10035, 10, -4 }, { -864, 10, -4 }, { -4647, 10, -4 }, { -8238, 10, -4 }, { 3787, 10, -4 }, { -4, 10, -1 }, { -3263, 10, -4 }, { 8764, 10, -4 }, { 5238, 10, -4 }, { 3893, 10, -4 }, { 2786, 10, -4 }, { 168, 10, -4 }, { 5708, 10, -4 }, { 5645, 10, -4 }, { -2877, 10, -4 }, { 2839, 10, -4 }, { -568, 10, -3 }, { -2824, 10, -4 }, { -11295, 10, -4 }, { -20106, 10, -4 }, { 9728, 10, -4 }, { -14857, 10, -4 }, { 6605, 10, -4 }, { 15383, 10, -4 }, { -7225, 10, -4 }, { 12881, 10, -4 }, { 10052, 10, -4 }, { -5089, 10, -4 }, { -10054, 10, -4 }, { 2101, 10, -4 }, { -127, 10, -2 }, { 15852, 10, -4 }, { 3103, 10, -4 }, { -9499, 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 "00511C1F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 652672, 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 { 50814, 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 { "100830 39 18408321107633459376", "10165383 225 18131636660842206787", "10411042 1 17762618791382507823", "10595046 47 18191019209173185574", "10670039 82 18412254047709275985", "12107183 9 18263070025731842802", "12390115 104 18343028757344164345", "13167372 99 18408884040918747048", "13177829 73 18409726257950709328", "13785724 45 17760924040263540498", "14251757 5 18342738550224505937", "14251764 75 18126574414487005257", "14257110 125 18410290286030579669", "14347329 18 18341606014719564440", "14713325 29 18337674234380707363", "14790565 3 18337107848014709248", "15064981 194 18044383948514000471", "15163728 17 18129952178336000111", "15183329 4 18261101990138271070", "15289351 153 18050279565330675336", "15338160 23 18336273435381604587", "15604295 49 18127969927214524200", "15876981 60 18192149519615751271", "16126227 98 18342461439409380137", "17844677 252 18263928920306164910", "18393751 57 18261402114000306771", "19611394 137 17970080027057520547", "20101258 96 17905332071766997971", "20691028 202 18412822460893487169", "21365058 113 16762552016202245839", "21756936 100 18342168964836664911", "23569943 247 16445001203974995890", "25019877 29 18059303140756964863", "2838139 119 18272927237151786836", "3610482 184 18115038523091968734", "397830 11 11025793258825623566", "4015057 19 12966837001035082226", "4073 2 18041281088805619394", "4197921 191 18187925127280133692", "50677037 204 18190170377127145164", "5283173 99 18341610469011983224", "59755656 520 17385443228505711690", "6126387 218 18201714030497275898", "6299153 45 18336542695518623098", "6327066 14 18337666409297862725", "636775 72 18196086862714183728", "6700243 42 17480338928761703102", "7226269 152 18059856147133004160", "7808743 9 18411134744972433435" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48811, 10, -2 }, { 1754, 10, -2 }, { 434, 10, -2 }, { 95, 10, -2 }, { 2261, 10, -2 }, { 143, 10, -2 }, { 1, 10, -2 }, { -1467, 10, -2 }, { -174, 10, -2 }, { -614, 10, -2 }, { 37, 10, -2 }, { -48, 10, -2 }, { 8, 10, -2 }, { -171, 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 { 1046899, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2678, 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, 141, 185, 267, 51, 209, 95, 41, 25, 177, 72, 217, 85, 68, 140, 188, 212, 159, 152, 125, 201, 244, 251, 3, 238, 261, 220, 77, 47, 63, 117, 266, 145, 213, 92, 8, 223, 160, 255, 45, 37, 272, 78, 228, 249, 61, 46, 112, 172, 257, 142, 229, 24, 82, 258, 161, 138, 57, 53, 128, 260, 193, 149, 234, 292, 111, 214, 123, 133, 275, 131, 280, 180, 144, 252, 147, 14, 22, 264, 290, 277, 191, 171, 121, 237, 64, 199, 246, 202, 66, 12, 26, 150, 56, 247, 7, 226, 100, 69, 250, 233, 239, 88, 19, 120, 281, 113, 33, 129, 116, 154, 28, 210, 263, 158, 215, 289, 134, 236, 91, 286, 30, 122, 65, 110, 179, 248, 259, 106, 169, 52, 288, 11, 227, 187, 157, 79, 74, 38, 208, 182, 96, 243, 225, 2, 55, 186, 189, 39, 13, 279, 89, 221, 107, 54, 269, 93, 59, 216, 276, 104, 84, 278, 148, 268, 70, 195, 143, 32, 211, 60, 18, 176, 196, 168, 49, 235, 34, 17, 137, 203, 10, 9, 265, 119, 21, 222, 241, 282, 50, 167, 173, 245, 184, 20, 166, 151, 124, 156, 108, 198, 27, 80, 109, 190, 146, 76, 4, 200, 274, 83, 42, 291, 207, 35, 287, 165, 283, 62, 99, 75, 44, 115, 127, 163, 23, 224, 40, 205, 230, 270, 136, 126, 262, 132, 15, 178, 139, 130, 5, 114, 162, 31, 97, 36, 219, 16, 284, 29, 232, 90, 105, 67, 86, 73, 6, 197, 155, 102, 231, 218, 94, 285, 204, 183, 256, 175, 98, 71, 192, 240, 271, 103, 87, 135, 242, 48, 273, 206, 58, 101, 43, 118, 253, 170, 153, 164, 174, 181, 81, 194, 254 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.43", "10 0.34", "11 -0.14", "12 -0.15", "13 -0.15", "14 0.66", "15 0.08", "16 -0.15", "17 0.08", "18 0.71", "19 0.03", "2 -0.65", "20 -0.14", "21 -0.18", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 0.08", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.5", "39 0.45", "4 -0.53", "40 0.45", "41 0.45", "42 0.45", "5 -0.57", "6 -0.57", "7 -0.53", "8 -0.53", "9 0.14" } }, { 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 { 7, 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 { "10", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "3 2 5 14 anion", "6 11 12 13 15 16 17 rings", "6 19 22 23 24 25 26 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 180 } } }