PC-Compounds ::= { { id { id cid 3151 }, 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 }, element { cl, o, o, n, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 26, 17, 24, 12, 13, 14, 9, 16, 17, 17, 19, 46, 18, 22, 24, 24, 25, 50, 10, 11, 31, 12, 32, 33, 13, 34, 35, 36, 37, 38, 39, 15, 40, 41, 18, 42, 43, 19, 20, 44, 45, 21, 23, 47, 26, 48, 25, 27, 26, 49, 28, 29, 51, 30, 52, 30, 53, 54 }, order { 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, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, double, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -86827, 10, -4 }, { -21701, 10, -4 }, { 63422, 10, -4 }, { 5403, 10, -4 }, { -32044, 10, -4 }, { -43846, 10, -4 }, { 4587, 10, -3 }, { 67414, 10, -4 }, { -21682, 10, -4 }, { -17896, 10, -4 }, { -933, 10, -3 }, { -6215, 10, -4 }, { 2061, 10, -4 }, { 16639, 10, -4 }, { 29249, 10, -4 }, { -44739, 10, -4 }, { -31199, 10, -4 }, { 34225, 10, -4 }, { -51937, 10, -4 }, { -50258, 10, -4 }, { -64892, 10, -4 }, { 45815, 10, -4 }, { -63409, 10, -4 }, { 59388, 10, -4 }, { 5905, 10, -3 }, { -70645, 10, -4 }, { 35291, 10, -4 }, { 62431, 10, -4 }, { 38472, 10, -4 }, { 51892, 10, -4 }, { -25315, 10, -4 }, { -15105, 10, -4 }, { -26538, 10, -4 }, { -11885, 10, -4 }, { -5787, 10, -4 }, { -9416, 10, -4 }, { -3545, 10, -4 }, { 10461, 10, -4 }, { -72, 10, -3 }, { 14139, 10, -4 }, { 18962, 10, -4 }, { 28087, 10, -4 }, { 37196, 10, -4 }, { 36908, 10, -4 }, { 26459, 10, -4 }, { -46638, 10, -4 }, { -44895, 10, -4 }, { -70321, 10, -4 }, { -6803, 10, -3 }, { 77532, 10, -4 }, { 24952, 10, -4 }, { 72742, 10, -4 }, { 30488, 10, -4 }, { 54039, 10, -4 } }, y { { 12498, 10, -4 }, { 5586, 10, -4 }, { -21028, 10, -4 }, { -20595, 10, -4 }, { -1669, 10, -4 }, { 11418, 10, -4 }, { -5268, 10, -4 }, { 1735, 10, -4 }, { -954, 10, -3 }, { -21459, 10, -4 }, { -1028, 10, -4 }, { -293, 10, -2 }, { -9546, 10, -4 }, { -28337, 10, -4 }, { -19787, 10, -4 }, { 434, 10, -4 }, { 5126, 10, -4 }, { -13459, 10, -4 }, { 8484, 10, -4 }, { -4054, 10, -4 }, { 12431, 10, -4 }, { 8463, 10, -4 }, { -177, 10, -4 }, { -9731, 10, -4 }, { 12675, 10, -4 }, { 7975, 10, -4 }, { 17211, 10, -4 }, { 25712, 10, -4 }, { 30513, 10, -4 }, { 34717, 10, -4 }, { -13502, 10, -4 }, { -18182, 10, -4 }, { -28109, 10, -4 }, { 6882, 10, -4 }, { 4048, 10, -4 }, { -3408, 10, -3 }, { -37316, 10, -4 }, { -2689, 10, -4 }, { -13333, 10, -4 }, { -3286, 10, -3 }, { -36572, 10, -4 }, { -12211, 10, -4 }, { -26356, 10, -4 }, { -21458, 10, -4 }, { -7444, 10, -4 }, { 1711, 10, -3 }, { -10314, 10, -4 }, { 187, 10, -2 }, { -3565, 10, -4 }, { 2038, 10, -4 }, { 14108, 10, -4 }, { 28924, 10, -4 }, { 37751, 10, -4 }, { 45124, 10, -4 } }, z { { 10792, 10, -4 }, { -24364, 10, -4 }, { -5826, 10, -4 }, { 1485, 10, -4 }, { -4218, 10, -4 }, { -18465, 10, -4 }, { -2696, 10, -4 }, { -815, 10, -4 }, { 199, 10, -3 }, { -6796, 10, -4 }, { 4949, 10, -4 }, { -791, 10, -4 }, { 10578, 10, -4 }, { 6756, 10, -4 }, { 8313, 10, -4 }, { 1323, 10, -4 }, { -16671, 10, -4 }, { -4668, 10, -4 }, { -7485, 10, -4 }, { 13141, 10, -4 }, { -4976, 10, -4 }, { 283, 10, -4 }, { 15911, 10, -4 }, { -3437, 10, -4 }, { 1418, 10, -4 }, { 6954, 10, -4 }, { 2002, 10, -4 }, { 43, 10, -2 }, { 4937, 10, -4 }, { 6073, 10, -4 }, { 11536, 10, -4 }, { -16887, 10, -4 }, { -8002, 10, -4 }, { 12109, 10, -4 }, { -4108, 10, -4 }, { 8563, 10, -4 }, { -7786, 10, -4 }, { 11934, 10, -4 }, { 20502, 10, -4 }, { 16441, 10, -4 }, { -117, 10, -4 }, { 16141, 10, -4 }, { 12121, 10, -4 }, { -11675, 10, -4 }, { -9503, 10, -4 }, { -2636, 10, -3 }, { 20161, 10, -4 }, { -11962, 10, -4 }, { 25161, 10, -4 }, { -582, 10, -4 }, { 1134, 10, -4 }, { 5169, 10, -4 }, { 6366, 10, -4 }, { 8363, 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 "00000C4F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 821477, 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 { 50948, 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 { "10 15 17749111092716755946", "10411042 1 17906736904658113954", "10673678 19 18343589542238845443", "11017883 126 17203335447356880414", "11456790 92 18261668174228356336", "11497681 19 18126560348753979807", "11796584 16 13182727144019208175", "12422481 6 17895202155128064767", "12623949 98 11386629790659775832", "12664476 115 18114181912859822884", "12788726 201 17131563777095713296", "13402501 40 18259981574646378268", "13617811 41 15913331269415021793", "13627175 23 17846227635679768153", "14251764 75 18339081626396215112", "15064981 194 18197233626948793726", "15183329 4 15339122342568447433", "15419008 47 17967814925081656172", "15840311 113 18411706478339631973", "18335252 114 18340762654988839662", "18608769 82 17822015319308561842", "19304671 126 17916880135568174364", "19309040 13 18057606679987889700", "19315092 285 12179832910348467316", "20691028 202 18343301487509160321", "20715895 44 18342457071664756970", "21033648 29 18041841826639340682", "21716022 299 14691185517767429262", "22122407 14 18270411494734535057", "22224240 67 18261115158661371347", "23559900 14 18272650182519538642", "23569914 2 17172879013363515149", "249057 3 18272373053907592646", "2838139 119 18410283705808548598", "3014063 24 7853857182799958625", "3472631 163 18343866640775789454", "34797466 226 18201160958171972335", "394071 54 18342182150064432517", "397830 11 18262811777669087715", "4093350 32 17704075084053859188", "437795 51 18407761438987592809", "44317340 157 18201717383758659162", "4625314 4 18410009902398023183", "5312510 48 18412543232495258968", "552612 73 18338799039091573227", "58902169 19 17846492621733898766", "5911458 16 17846507993807226465", "59682541 35 18040444295973869443", "6697151 62 17175425331779950419" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58261, 10, -2 }, { 2242, 10, -2 }, { 327, 10, -2 }, { 134, 10, -2 }, { 1197, 10, -2 }, { 25, 10, -2 }, { 47, 10, -2 }, { 1378, 10, -2 }, { -365, 10, -2 }, { -593, 10, -2 }, { -5, 10, -1 }, { 219, 10, -2 }, { 19, 10, -2 }, { 101, 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 { 1262424, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 321, 10, 0 } } } } }, 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 { 2, 62, 17, 115, 205, 212, 141, 185, 284, 56, 274, 145, 204, 41, 77, 207, 286, 193, 280, 156, 101, 235, 51, 109, 154, 195, 102, 90, 242, 173, 34, 143, 186, 116, 135, 21, 27, 262, 1, 283, 60, 248, 245, 216, 213, 196, 3, 167, 127, 20, 18, 178, 264, 67, 72, 219, 14, 236, 190, 83, 252, 275, 87, 149, 139, 182, 91, 114, 46, 241, 170, 276, 37, 76, 198, 183, 171, 49, 211, 257, 33, 95, 188, 192, 48, 32, 144, 44, 285, 232, 64, 215, 249, 137, 189, 69, 181, 97, 254, 12, 153, 246, 30, 57, 122, 50, 66, 271, 6, 244, 210, 168, 277, 279, 260, 225, 22, 222, 8, 79, 108, 53, 229, 130, 147, 80, 47, 82, 103, 208, 238, 161, 269, 136, 172, 157, 217, 243, 100, 258, 267, 128, 259, 54, 194, 175, 265, 123, 158, 206, 230, 113, 152, 35, 26, 111, 132, 268, 88, 176, 234, 104, 250, 220, 163, 70, 125, 110, 10, 237, 272, 133, 120, 38, 251, 81, 92, 187, 202, 233, 140, 155, 105, 4, 124, 43, 253, 24, 118, 129, 148, 282, 184, 179, 200, 218, 146, 228, 98, 84, 221, 160, 142, 191, 89, 151, 197, 7, 165, 13, 214, 261, 231, 278, 16, 36, 42, 55, 180, 23, 227, 131, 99, 270, 263, 126, 31, 134, 107, 63, 150, 94, 209, 112, 15, 239, 11, 203, 78, 28, 266, 224, 74, 9, 85, 201, 177, 19, 226, 29, 106, 59, 199, 162, 117, 58, 40, 5, 45, 39, 174, 164, 247, 96, 255, 86, 65, 273, 93, 119, 169, 68, 240, 159, 121, 138, 25, 281, 52, 75, 166, 71, 61, 256, 73, 223 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.18", "12 0.27", "13 0.27", "14 0.27", "16 0.12", "17 0.69", "18 0.3", "19 0.12", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.12", "23 -0.15", "24 0.69", "25 0.12", "26 0.18", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "4 -0.81", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.48", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.55", "7 -0.48", "8 -0.55", "9 0.3" } }, { 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 { 62, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 donor", "1 8 donor", "5 5 6 16 17 19 rings", "5 7 8 22 24 25 rings", "6 16 19 20 21 23 26 rings", "6 22 25 27 28 29 30 rings", "6 4 9 10 11 12 13 rings" } } }, count { heavy-atom 30, 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 4 } } }