PC-Compounds ::= { { id { id cid 65326087 }, 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 }, element { br, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 17, 17, 17 }, aid2 { 13, 8, 10, 14, 17, 5, 6, 18, 19, 7, 20, 21, 8, 22, 23, 9, 24, 25, 26, 27, 28, 29, 30, 11, 31, 32, 12, 13, 14, 33, 15, 16, 16, 34, 35, 36, 37, 38 }, order { 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, double, single, single, single, double, single, 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, 37, 38 }, conformers { { x { { -10613, 10, -4 }, { 5987, 10, -4 }, { -46362, 10, -4 }, { 4339, 10, -3 }, { 545, 10, -2 }, { 29404, 10, -4 }, { 68476, 10, -4 }, { 18736, 10, -4 }, { 79195, 10, -4 }, { -4413, 10, -4 }, { -17581, 10, -4 }, { -25906, 10, -4 }, { -21587, 10, -4 }, { -38236, 10, -4 }, { -33918, 10, -4 }, { -42243, 10, -4 }, { -58828, 10, -4 }, { 45285, 10, -4 }, { 43816, 10, -4 }, { 5254, 10, -3 }, { 54162, 10, -4 }, { 28853, 10, -4 }, { 27269, 10, -4 }, { 70403, 10, -4 }, { 69075, 10, -4 }, { 19009, 10, -4 }, { 20514, 10, -4 }, { 7771, 10, -3 }, { 79058, 10, -4 }, { 89108, 10, -4 }, { -281, 10, -3 }, { -4277, 10, -4 }, { -22886, 10, -4 }, { -37201, 10, -4 }, { -5168, 10, -3 }, { -65245, 10, -4 }, { -57387, 10, -4 }, { -63996, 10, -4 } }, y { { 30045, 10, -4 }, { 794, 10, -4 }, { -1871, 10, -3 }, { -2454, 10, -4 }, { -342, 10, -3 }, { -1328, 10, -4 }, { -4796, 10, -4 }, { -64, 10, -4 }, { -4988, 10, -4 }, { 218, 10, -3 }, { 3032, 10, -4 }, { -8158, 10, -4 }, { 14587, 10, -4 }, { -7793, 10, -4 }, { 14953, 10, -4 }, { 3763, 10, -4 }, { -17643, 10, -4 }, { 6255, 10, -4 }, { -11293, 10, -4 }, { -12011, 10, -4 }, { 5521, 10, -4 }, { 735, 10, -3 }, { -10084, 10, -4 }, { 356, 10, -3 }, { -14016, 10, -4 }, { -8814, 10, -4 }, { 8945, 10, -4 }, { -13395, 10, -4 }, { 4273, 10, -4 }, { -6003, 10, -4 }, { 11019, 10, -4 }, { -6494, 10, -4 }, { -17232, 10, -4 }, { 23874, 10, -4 }, { 4731, 10, -4 }, { -9979, 10, -4 }, { -16092, 10, -4 }, { -27224, 10, -4 } }, z { { -1486, 10, -4 }, { 3324, 10, -4 }, { -356, 10, -4 }, { 479, 10, -3 }, { -5702, 10, -4 }, { -1254, 10, -4 }, { 35, 10, -3 }, { 9541, 10, -4 }, { -10443, 10, -4 }, { 12912, 10, -4 }, { 5767, 10, -4 }, { 5965, 10, -4 }, { -941, 10, -4 }, { -545, 10, -4 }, { -745, 10, -3 }, { -7253, 10, -4 }, { -7218, 10, -4 }, { 11187, 10, -4 }, { 11275, 10, -4 }, { -12239, 10, -4 }, { -12052, 10, -4 }, { -7944, 10, -4 }, { -7508, 10, -4 }, { 7176, 10, -4 }, { 6245, 10, -4 }, { 1614, 10, -3 }, { 15532, 10, -4 }, { -17295, 10, -4 }, { -16279, 10, -4 }, { -5916, 10, -4 }, { 19202, 10, -4 }, { 19637, 10, -4 }, { 1114, 10, -3 }, { -12726, 10, -4 }, { -12511, 10, -4 }, { -2739, 10, -4 }, { -17964, 10, -4 }, { -6038, 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 "03E4CC0700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 369595, 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 { 30447, 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 { "10595046 47 18261111838561499866", "11089746 13 17022906753274844244", "11315181 36 18343023285318712464", "12091667 2 17967820431550696512", "13288520 33 18413670218986317389", "13668630 136 17775573018568806046", "1420 363 17060622196709300470", "14251718 22 18411138031086514922", "14350574 20 17846779624502135586", "14729087 3 12612750238018930390", "15183329 4 17168144499926103762", "15348495 7 8285899261213641022", "15716309 27 15051734184018539730", "17780758 139 11815891254092189134", "1813 80 15410903980684129200", "18643901 69 18343586257010844487", "19427546 20 18186798042157860229", "19489759 90 18187367602070847784", "200 152 18113053835309433665", "20281389 69 12757153489614431014", "20300324 65 18333731286576955680", "20871999 31 18187917375159543901", "21150785 3 18335143111927212502", "21267235 1 18335985359071652427", "21307412 95 18268981159389003087", "21403212 168 12679471872146561215", "21426921 1 18338797814735872873", "2297311 6 18412263934565722865", "23081809 10 17676486108615160400", "23198884 109 17458345234472733434", "23402539 116 18334010579688921100", "23557571 272 18412827962677378085", "23559900 14 18409720777282770184", "300161 21 14490191627103155088", "335352 9 18336256887378950501", "351380 3 14620790475789080844", "7062679 117 18334577940753142402" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34406, 10, -2 }, { 174, 10, -1 }, { 203, 10, -2 }, { 101, 10, -2 }, { 346, 10, -1 }, { 142, 10, -2 }, { 6, 10, -2 }, { -91, 10, -1 }, { -664, 10, -2 }, { -358, 10, -2 }, { -32, 10, -2 }, { 21, 10, -2 }, { -2, 10, -2 }, { 8, 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 { 665809, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2131, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 292, 59, 49, 251, 275, 65, 233, 120, 126, 211, 188, 300, 304, 107, 166, 105, 224, 261, 52, 102, 286, 151, 143, 305, 279, 55, 167, 252, 201, 239, 178, 288, 232, 301, 248, 194, 42, 160, 296, 27, 136, 274, 14, 180, 287, 170, 198, 159, 139, 22, 291, 28, 77, 280, 24, 246, 2, 215, 67, 203, 60, 57, 220, 4, 25, 237, 297, 129, 222, 245, 284, 207, 6, 179, 192, 264, 272, 86, 148, 115, 92, 270, 97, 240, 31, 146, 80, 83, 206, 11, 9, 85, 253, 273, 241, 210, 228, 23, 10, 268, 40, 106, 302, 175, 37, 5, 189, 230, 238, 16, 70, 249, 74, 276, 84, 41, 32, 54, 299, 226, 154, 131, 36, 48, 254, 58, 29, 244, 277, 3, 205, 137, 171, 263, 121, 285, 293, 169, 7, 73, 295, 20, 258, 294, 71, 64, 163, 231, 227, 45, 172, 30, 223, 44, 63, 267, 69, 204, 197, 100, 62, 250, 278, 265, 88, 53, 79, 122, 168, 234, 298, 213, 208, 164, 193, 124, 134, 116, 133, 214, 19, 15, 47, 78, 127, 33, 13, 281, 247, 243, 177, 199, 218, 176, 81, 125, 290, 101, 303, 132, 147, 255, 259, 257, 235, 187, 18, 149, 90, 43, 229, 51, 161, 183, 130, 221, 145, 135, 17, 212, 87, 66, 34, 123, 93, 68, 35, 109, 26, 82, 262, 156, 138, 56, 21, 174, 153, 112, 158, 142, 219, 150, 98, 202, 91, 256, 38, 209, 165, 217, 184, 99, 8, 46, 195, 196, 185, 173, 12, 266, 242, 186, 283, 236, 144, 39, 89, 289, 119, 61, 157, 190, 94, 96, 155, 141, 225, 260, 162, 95, 76, 108, 50, 113, 128, 216, 200, 191, 181, 271, 75, 110, 117, 306, 103, 111, 152, 114, 282, 104, 72, 140, 182, 269, 118 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.11", "10 0.42", "11 -0.14", "12 -0.15", "13 0.11", "14 0.08", "15 -0.15", "16 -0.15", "17 0.28", "2 -0.56", "3 -0.36", "33 0.15", "34 0.15", "35 0.15", "8 0.28" } }, { 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 { 8, 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 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 9 hydrophobe", "4 4 5 6 7 hydrophobe", "6 11 12 13 14 15 16 rings" } } }, count { heavy-atom 17, 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 } } }