PC-Compounds ::= { { id { id cid 43564694 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19 }, aid2 { 8, 6, 8, 11, 9, 18, 10, 32, 33, 7, 8, 20, 21, 9, 22, 23, 10, 12, 15, 13, 24, 25, 26, 14, 27, 16, 28, 16, 29, 17, 30, 31, 19, 34, 19, 35, 36 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, 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 }, conformers { { x { { -4031, 10, -4 }, { 9445, 10, -4 }, { 26899, 10, -4 }, { -32497, 10, -4 }, { -13511, 10, -4 }, { 20957, 10, -4 }, { -25868, 10, -4 }, { -2409, 10, -4 }, { 30552, 10, -4 }, { -34796, 10, -4 }, { 11182, 10, -4 }, { -28291, 10, -4 }, { -46145, 10, -4 }, { -3964, 10, -3 }, { 4241, 10, -3 }, { -48566, 10, -4 }, { 51073, 10, -4 }, { 35574, 10, -4 }, { 47664, 10, -4 }, { -16255, 10, -4 }, { -9649, 10, -4 }, { 1741, 10, -3 }, { 25804, 10, -4 }, { 13947, 10, -4 }, { 2373, 10, -4 }, { 19302, 10, -4 }, { -21426, 10, -4 }, { -53182, 10, -4 }, { -41525, 10, -4 }, { 44982, 10, -4 }, { -574, 10, -2 }, { -39087, 10, -4 }, { -2422, 10, -3 }, { 60461, 10, -4 }, { 32448, 10, -4 }, { 54262, 10, -4 } }, y { { -1253, 10, -4 }, { -14017, 10, -4 }, { 916, 10, -3 }, { -17931, 10, -4 }, { -7916, 10, -4 }, { -14349, 10, -4 }, { -247, 10, -4 }, { -7335, 10, -4 }, { -3141, 10, -4 }, { -5375, 10, -4 }, { -21167, 10, -4 }, { 12174, 10, -4 }, { 1919, 10, -4 }, { 19468, 10, -4 }, { -5849, 10, -4 }, { 1434, 10, -3 }, { 4751, 10, -4 }, { 19214, 10, -4 }, { 17553, 10, -4 }, { -1833, 10, -3 }, { -3701, 10, -4 }, { -13298, 10, -4 }, { -24163, 10, -4 }, { -31521, 10, -4 }, { -21389, 10, -4 }, { -16435, 10, -4 }, { 16329, 10, -4 }, { -1957, 10, -4 }, { 29142, 10, -4 }, { -15863, 10, -4 }, { 20022, 10, -4 }, { -21441, 10, -4 }, { -23335, 10, -4 }, { 3041, 10, -4 }, { 28998, 10, -4 }, { 25964, 10, -4 } }, z { { -11586, 10, -4 }, { 2304, 10, -4 }, { -8112, 10, -4 }, { -10053, 10, -4 }, { 9419, 10, -4 }, { -6635, 10, -4 }, { 5404, 10, -4 }, { -969, 10, -4 }, { -3857, 10, -4 }, { -4008, 10, -4 }, { 14927, 10, -4 }, { 11273, 10, -4 }, { -7554, 10, -4 }, { 7727, 10, -4 }, { 2782, 10, -4 }, { -1688, 10, -4 }, { 5211, 10, -4 }, { -5572, 10, -4 }, { 988, 10, -4 }, { 11448, 10, -4 }, { 18785, 10, -4 }, { -16962, 10, -4 }, { -6015, 10, -4 }, { 12698, 10, -4 }, { 21315, 10, -4 }, { 20529, 10, -4 }, { 18601, 10, -4 }, { -14876, 10, -4 }, { 12289, 10, -4 }, { 6059, 10, -4 }, { -4449, 10, -4 }, { -16881, 10, -4 }, { -7988, 10, -4 }, { 10391, 10, -4 }, { -9067, 10, -4 }, { 2777, 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 "0298BE9600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 61667, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "10014705 185 18410011018598591293", "10498660 4 17775569719126671888", "11128504 68 13686295803224316248", "11543360 7 17846500335242045103", "12236239 1 18341889684292797879", "12596602 18 13190348967307857516", "12633257 1 16515406300180501032", "12670546 177 14764336159074256872", "128620 24 15626226814222852348", "13103583 49 11891326517775337711", "13551218 46 7781519226514665809", "13583140 156 13118565224395047982", "13675066 3 14345792764299455782", "14178342 30 17313681411638201523", "14251764 30 11170178831967274256", "14251764 38 18340490079068977832", "14341114 176 8646764517245522061", "14528608 73 18272368685202600892", "14576447 43 10231752280325551908", "14739800 52 18129642154811757576", "15188451 53 15213591173103042113", "15209294 21 18334295357389915909", "15239191 94 9007057937511289944", "17780758 139 11386629858798795508", "17959699 21 18412545379667670545", "1813 80 12031789166878680842", "18186145 218 18187092736679741910", "20281475 54 9367353613220405270", "20300324 65 18131631197221702089", "20871999 31 13614250264906426090", "21033648 29 16443334364982852702", "21503847 285 18337677421403780414", "22079108 93 17968393273093362761", "22950370 63 9439410142027199170", "23402539 116 18412256264212879822", "23402655 69 18272090495949555700", "23503958 8 7925908171389097493", "235170 7 15841563959010416228", "23557571 272 17203895145244272608", "23559900 14 17559393548236601951", "245318 6 17536043490866162764", "3472631 163 18271247102207752893", "34797466 226 17060061492201134709", "351380 180 18409446990408029056", "351380 3 8935001468955591544", "42 15 11241974767537660955", "441001 317 18201999928171670473", "465052 167 10737289026225768624", "474 4 18260832613414448736", "5104073 3 18259987063065833434", "57724786 102 17240496826861408772", "5924683 9 15141257588824937529", "6328613 192 18187657959520410116", "633830 44 18334297573988965486", "67856867 119 18342167822291195634", "83771 10 10159703482122189954", "94968 8 10159697980638186428", "960060 61 11815896769136146056", "9971528 1 18337394847052650806", "9981440 41 18408885169709630795" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3702, 10, -1 }, { 1161, 10, -2 }, { 212, 10, -2 }, { 113, 10, -2 }, { 154, 10, -2 }, { 17, 10, -2 }, { 14, 10, -2 }, { 601, 10, -2 }, { -41, 10, -2 }, { 36, 10, -2 }, { 26, 10, -2 }, { -36, 10, -2 }, { -22, 10, -2 }, { -95, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 781045, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2065, 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, 342, 128, 210, 212, 133, 223, 316, 253, 47, 193, 77, 18, 13, 277, 219, 112, 123, 42, 115, 138, 281, 101, 321, 293, 170, 86, 31, 224, 126, 325, 150, 26, 120, 265, 239, 184, 343, 310, 56, 136, 255, 53, 146, 329, 290, 215, 45, 248, 158, 302, 6, 129, 252, 63, 311, 211, 251, 308, 99, 108, 236, 319, 91, 100, 306, 208, 294, 97, 34, 336, 289, 337, 220, 135, 323, 186, 179, 33, 85, 149, 37, 345, 240, 228, 25, 41, 275, 113, 59, 169, 295, 152, 250, 199, 117, 107, 258, 2, 196, 174, 10, 334, 209, 122, 60, 327, 202, 125, 188, 198, 175, 264, 268, 157, 61, 155, 347, 52, 217, 192, 121, 12, 24, 261, 237, 68, 66, 274, 176, 28, 226, 9, 168, 89, 304, 17, 49, 245, 218, 314, 58, 350, 27, 187, 225, 352, 143, 48, 234, 118, 22, 331, 72, 181, 87, 324, 74, 147, 191, 246, 257, 160, 159, 167, 204, 273, 55, 272, 29, 14, 180, 206, 43, 70, 222, 256, 333, 262, 305, 328, 67, 335, 93, 247, 263, 15, 178, 266, 51, 349, 353, 280, 35, 216, 171, 201, 3, 232, 139, 20, 297, 338, 156, 309, 287, 214, 340, 238, 164, 346, 130, 119, 92, 322, 183, 81, 221, 296, 69, 207, 109, 231, 57, 80, 173, 106, 82, 317, 46, 300, 8, 7, 307, 269, 235, 288, 194, 161, 73, 244, 137, 330, 315, 190, 318, 189, 102, 243, 344, 65, 19, 84, 40, 292, 71, 230, 16, 162, 276, 270, 145, 195, 278, 95, 151, 78, 11, 36, 200, 39, 279, 134, 213, 259, 254, 203, 148, 144, 197, 5, 110, 284, 320, 341, 242, 90, 165, 312, 124, 44, 142, 348, 4, 23, 132, 111, 83, 154, 141, 153, 64, 94, 172, 291, 127, 76, 54, 116, 326, 79, 303, 267, 105, 140, 185, 182, 131, 62, 229, 114, 249, 339, 21, 38, 332, 88, 30, 301, 50, 75, 241, 205, 166, 282, 98, 104, 286, 313, 260, 283, 299, 177, 103, 96, 271, 285, 351, 163, 227, 233, 32, 298 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.57", "10 0.1", "11 0.3", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.16", "19 -0.15", "2 -0.66", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.4", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "4 -0.9", "5 0.2", "6 0.44", "7 -0.14", "8 0.57", "9 0.17" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5, 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 { "6", "1 1 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 3 9 15 17 18 19 rings", "6 7 10 12 13 14 16 rings" } } }, count { heavy-atom 19, 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 } } }