PC-Compounds ::= { { id { id cid 60430355 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 11, 19, 10, 6, 7, 8, 8, 9, 10, 14, 17, 9, 12, 10, 25, 26, 11, 13, 27, 28, 15, 29, 16, 30, 18, 31, 32, 16, 33, 34, 35, 36, 37, 38, 39, 40, 20, 21, 22, 41, 23, 42, 24, 43, 24, 44, 45 }, order { single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 13166, 10, -4 }, { -8511, 10, -4 }, { -1412, 10, -3 }, { -18185, 10, -4 }, { 3161, 10, -4 }, { -276, 10, -2 }, { -6742, 10, -4 }, { -8944, 10, -4 }, { -2989, 10, -3 }, { -4207, 10, -4 }, { 5429, 10, -4 }, { -37679, 10, -4 }, { -42951, 10, -4 }, { 8578, 10, -4 }, { -50618, 10, -4 }, { -53229, 10, -4 }, { 6027, 10, -4 }, { 22562, 10, -4 }, { 26763, 10, -4 }, { 32379, 10, -4 }, { 35009, 10, -4 }, { 46242, 10, -4 }, { 48871, 10, -4 }, { 54488, 10, -4 }, { -12797, 10, -4 }, { 2642, 10, -4 }, { 7029, 10, -4 }, { 802, 10, -3 }, { -35686, 10, -4 }, { -45082, 10, -4 }, { 2079, 10, -4 }, { 8598, 10, -4 }, { -58792, 10, -4 }, { -6339, 10, -3 }, { 16861, 10, -4 }, { 1933, 10, -4 }, { 1579, 10, -4 }, { 2635, 10, -3 }, { 22813, 10, -4 }, { 29474, 10, -4 }, { 2662, 10, -3 }, { 30685, 10, -4 }, { 50628, 10, -4 }, { 55291, 10, -4 }, { 65281, 10, -4 } }, y { { -9711, 10, -4 }, { 16364, 10, -4 }, { -1962, 10, -4 }, { -23294, 10, -4 }, { 30777, 10, -4 }, { -267, 10, -3 }, { 9967, 10, -4 }, { -14525, 10, -4 }, { -16086, 10, -4 }, { 19187, 10, -4 }, { -17387, 10, -4 }, { 6978, 10, -4 }, { -20306, 10, -4 }, { 34515, 10, -4 }, { 2602, 10, -4 }, { -10792, 10, -4 }, { 40133, 10, -4 }, { 29041, 10, -4 }, { -10914, 10, -4 }, { -19324, 10, -4 }, { -3728, 10, -4 }, { -20549, 10, -4 }, { -4952, 10, -4 }, { -13364, 10, -4 }, { 15287, 10, -4 }, { 7172, 10, -4 }, { -28091, 10, -4 }, { -14979, 10, -4 }, { 17383, 10, -4 }, { -30689, 10, -4 }, { 30765, 10, -4 }, { 45442, 10, -4 }, { 9771, 10, -4 }, { -1389, 10, -3 }, { 41219, 10, -4 }, { 36718, 10, -4 }, { 49824, 10, -4 }, { 31793, 10, -4 }, { 18136, 10, -4 }, { 33048, 10, -4 }, { -25259, 10, -4 }, { 285, 10, -3 }, { -27106, 10, -4 }, { 648, 10, -4 }, { -14318, 10, -4 } }, z { { 3913, 10, -4 }, { 1463, 10, -3 }, { -4918, 10, -4 }, { -187, 10, -4 }, { 722, 10, -4 }, { -2506, 10, -4 }, { -8422, 10, -4 }, { -3412, 10, -4 }, { 424, 10, -4 }, { 3414, 10, -4 }, { -5298, 10, -4 }, { -263, 10, -3 }, { 3433, 10, -4 }, { -12323, 10, -4 }, { 386, 10, -4 }, { 3367, 10, -4 }, { 11529, 10, -4 }, { -14298, 10, -4 }, { 298, 10, -3 }, { -6627, 10, -4 }, { 11636, 10, -4 }, { -7577, 10, -4 }, { 10685, 10, -4 }, { 1079, 10, -4 }, { -15847, 10, -4 }, { -13223, 10, -4 }, { -3467, 10, -4 }, { -15688, 10, -4 }, { -4929, 10, -4 }, { 5763, 10, -4 }, { -20273, 10, -4 }, { -13167, 10, -4 }, { 411, 10, -4 }, { 5672, 10, -4 }, { 12552, 10, -4 }, { 21069, 10, -4 }, { 9079, 10, -4 }, { -2419, 10, -3 }, { -13485, 10, -4 }, { -6812, 10, -4 }, { -1364, 10, -3 }, { 19126, 10, -4 }, { -15044, 10, -4 }, { 17421, 10, -4 }, { 341, 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 "039A181300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 57109, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30554, 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 { "10006869 2 17834950872441981985", "10498660 4 18191581944129900164", "10670039 82 18266477416898547582", "1100329 8 18337111262846499699", "11045515 52 18186802431092041380", "11135609 187 17900274288647416172", "11578080 2 17097185415754708279", "11595378 159 18118381996513916586", "11963148 33 17326331533614203331", "12156800 1 16484761743041854080", "12236239 1 17240485775689275694", "12516196 113 18413387631376180951", "12788726 201 18189613835169139570", "13140716 1 18193283108036695187", "13257819 101 13829856743050693875", "13533116 47 18193838382809412903", "14020679 6 17895491228318836017", "140371 6 18341625776006660399", "14955137 171 18341899605904680331", "15927050 60 17621040189399762452", "17357779 13 18198604589046864276", "17980427 23 17560809792986854553", "1813 80 18334290968154800920", "18336668 15 18187085052914755964", "18785283 64 18190185783295375125", "20600515 1 18339371768421380597", "20642791 178 18335995207199949733", "21033648 29 17703493429497219827", "21304253 13 18344146977554420769", "2297311 6 18339932519652694158", "23175994 123 18411981356230855415", "23366157 5 17897725611406911677", "23402539 116 18271517624342801055", "23557571 272 18268996388867514158", "23559900 14 18340195389136845147", "23845131 108 17188135591770765305", "25147074 1 18127696139996579911", "350125 39 18408606985642712549", "43471831 8 17400920194485327943", "469060 322 18189905223167843544", "5104073 3 18193852646612049131", "621550 34 17988920029744902870", "69474 34 18411975884252402019", "7399639 24 18130495341834446734", "81228 2 18123204410656040770" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46723, 10, -2 }, { 1037, 10, -2 }, { 412, 10, -2 }, { 112, 10, -2 }, { 19, 10, -2 }, { 509, 10, -2 }, { 5, 10, -2 }, { -801, 10, -2 }, { 122, 10, -2 }, { 172, 10, -2 }, { -32, 10, -2 }, { 78, 10, -2 }, { 69, 10, -2 }, { -1, 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 { 1000706, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2608, 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, 167, 222, 79, 116, 140, 324, 74, 61, 342, 134, 245, 62, 247, 112, 126, 152, 304, 111, 309, 276, 103, 18, 164, 87, 35, 82, 156, 143, 107, 202, 88, 135, 75, 303, 341, 97, 267, 48, 278, 302, 315, 206, 159, 198, 114, 288, 284, 169, 306, 191, 300, 7, 335, 275, 123, 264, 216, 201, 297, 204, 318, 86, 244, 115, 325, 130, 138, 281, 220, 290, 266, 23, 299, 51, 25, 295, 163, 227, 64, 237, 252, 179, 10, 233, 162, 209, 273, 224, 322, 93, 99, 154, 260, 183, 331, 243, 127, 20, 147, 28, 320, 249, 69, 292, 338, 58, 132, 344, 215, 129, 240, 149, 136, 92, 19, 151, 319, 121, 192, 308, 32, 277, 120, 2, 158, 71, 269, 332, 221, 328, 280, 190, 311, 85, 104, 105, 307, 113, 108, 150, 83, 333, 268, 346, 274, 213, 283, 226, 294, 316, 55, 80, 336, 337, 323, 100, 235, 175, 321, 197, 90, 9, 45, 265, 53, 253, 13, 193, 228, 174, 298, 225, 339, 76, 27, 12, 124, 145, 50, 296, 15, 200, 258, 207, 137, 110, 153, 148, 305, 187, 170, 199, 122, 34, 106, 189, 67, 286, 11, 168, 285, 261, 31, 59, 37, 155, 241, 30, 229, 231, 17, 317, 287, 254, 330, 72, 242, 49, 96, 230, 194, 185, 95, 68, 184, 166, 146, 223, 117, 211, 165, 327, 52, 217, 6, 301, 5, 271, 314, 139, 173, 8, 160, 22, 234, 109, 84, 334, 259, 256, 21, 70, 293, 47, 65, 157, 57, 161, 203, 77, 232, 238, 176, 329, 94, 263, 39, 246, 38, 195, 3, 171, 182, 236, 102, 40, 257, 81, 326, 251, 186, 16, 345, 270, 46, 144, 29, 255, 218, 262, 250, 180, 208, 212, 196, 14, 279, 78, 219, 91, 210, 178, 282, 172, 42, 66, 44, 310, 214, 272, 54, 89, 291, 41, 205, 181, 33, 125, 343, 131, 177, 142, 4, 248, 73, 43, 141, 289, 128, 312, 313, 239, 101, 60, 98, 133, 188, 340, 118, 26, 24, 119, 56, 36, 63 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.36", "10 0.57", "11 0.46", "12 -0.15", "13 -0.15", "14 0.3", "15 -0.15", "16 -0.15", "17 0.3", "19 0.08", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "29 0.15", "3 0.05", "30 0.15", "33 0.15", "34 0.15", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.66", "6 -0.15", "7 0.32", "8 0.01", "9 0.23" } }, { 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 { "6", "1 1 acceptor", "1 2 acceptor", "3 3 4 8 cation", "5 3 4 6 8 9 rings", "6 19 20 21 22 23 24 rings", "6 6 9 12 13 15 16 rings" } } }, count { heavy-atom 24, 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 } } }