PC-Compound ::= { id { id cid 1707330 }, 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 }, element { cl, o, o, o, o, 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, c, c, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32 }, aid2 { 14, 11, 12, 26, 27, 26, 9, 11, 12, 10, 15, 35, 30, 49, 50, 13, 33, 34, 11, 14, 14, 16, 17, 18, 19, 21, 36, 22, 37, 23, 38, 24, 39, 23, 24, 26, 25, 42, 25, 43, 40, 41, 44, 28, 29, 31, 45, 32, 46, 31, 32, 47, 48 }, order { single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 46, 47, 48, 49, 50 }, conformers { { x { { 12747, 10, -4 }, { 39977, 10, -4 }, { 43597, 10, -4 }, { -4869, 10, -3 }, { -42295, 10, -4 }, { 46041, 10, -4 }, { 1296, 10, -3 }, { -101249, 10, -4 }, { 60461, 10, -4 }, { 23765, 10, -4 }, { 37434, 10, -4 }, { 39271, 10, -4 }, { 65194, 10, -4 }, { 25037, 10, -4 }, { -93, 10, -4 }, { 68339, 10, -4 }, { 66387, 10, -4 }, { -2144, 10, -4 }, { -11016, 10, -4 }, { -25975, 10, -4 }, { 7274, 10, -3 }, { 70787, 10, -4 }, { -15074, 10, -4 }, { -23947, 10, -4 }, { 73964, 10, -4 }, { -39457, 10, -4 }, { -61898, 10, -4 }, { -66678, 10, -4 }, { -69612, 10, -4 }, { -87919, 10, -4 }, { -79861, 10, -4 }, { -82795, 10, -4 }, { 6504, 10, -3 }, { 63621, 10, -4 }, { 14539, 10, -4 }, { 67437, 10, -4 }, { 63955, 10, -4 }, { 6137, 10, -4 }, { -9557, 10, -4 }, { -16474, 10, -4 }, { -3223, 10, -3 }, { 75215, 10, -4 }, { 71743, 10, -4 }, { 7739, 10, -3 }, { -60405, 10, -4 }, { -65622, 10, -4 }, { -83736, 10, -4 }, { -88975, 10, -4 }, { -104966, 10, -4 }, { -107097, 10, -4 } }, y { { 11376, 10, -4 }, { 13998, 10, -4 }, { 941, 10, -3 }, { 5078, 10, -4 }, { -17342, 10, -4 }, { 1137, 10, -3 }, { 14532, 10, -4 }, { -11578, 10, -4 }, { 10596, 10, -4 }, { 13136, 10, -4 }, { 12918, 10, -4 }, { 10648, 10, -4 }, { -3537, 10, -4 }, { 11789, 10, -4 }, { 9592, 10, -4 }, { -11219, 10, -4 }, { -88, 10, -2 }, { -2276, 10, -4 }, { 16543, 10, -4 }, { -216, 10, -4 }, { -24348, 10, -4 }, { -21929, 10, -4 }, { -7177, 10, -4 }, { 11645, 10, -4 }, { -29703, 10, -4 }, { -5331, 10, -4 }, { 893, 10, -4 }, { -504, 10, -4 }, { -1672, 10, -4 }, { -7356, 10, -4 }, { -4684, 10, -4 }, { -5851, 10, -4 }, { 14952, 10, -4 }, { 16721, 10, -4 }, { 19327, 10, -4 }, { -716, 10, -3 }, { -2844, 10, -4 }, { -8242, 10, -4 }, { 25784, 10, -4 }, { -16481, 10, -4 }, { 17215, 10, -4 }, { -30401, 10, -4 }, { -26099, 10, -4 }, { -39925, 10, -4 }, { 1584, 10, -4 }, { -492, 10, -4 }, { -5818, 10, -4 }, { -7901, 10, -4 }, { -12676, 10, -4 }, { -13524, 10, -4 } }, z { { 22818, 10, -4 }, { -19615, 10, -4 }, { 2606, 10, -3 }, { -1938, 10, -4 }, { -1506, 10, -4 }, { 2841, 10, -4 }, { -10004, 10, -4 }, { 532, 10, -3 }, { 1591, 10, -4 }, { -201, 10, -3 }, { -7729, 10, -4 }, { 14731, 10, -4 }, { -221, 10, -4 }, { 11193, 10, -4 }, { -8137, 10, -4 }, { 10928, 10, -4 }, { -1303, 10, -3 }, { -1078, 10, -4 }, { -13357, 10, -4 }, { -4466, 10, -4 }, { 9245, 10, -4 }, { -14714, 10, -4 }, { 755, 10, -4 }, { -11522, 10, -4 }, { -3575, 10, -4 }, { -2564, 10, -4 }, { -116, 10, -4 }, { 12722, 10, -4 }, { -1123, 10, -3 }, { 3476, 10, -4 }, { 14542, 10, -4 }, { -9411, 10, -4 }, { 10555, 10, -4 }, { -6941, 10, -4 }, { -18807, 10, -4 }, { 20965, 10, -4 }, { -21784, 10, -4 }, { 2652, 10, -4 }, { -18894, 10, -4 }, { 6199, 10, -4 }, { -15819, 10, -4 }, { 17917, 10, -4 }, { -24696, 10, -4 }, { -4887, 10, -4 }, { 21331, 10, -4 }, { -21255, 10, -4 }, { 24635, 10, -4 }, { -18116, 10, -4 }, { 14661, 10, -4 }, { -2699, 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 "001A0D4200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1086959, 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 { 55822, 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 14261346968857224574", "10162869 55 14548727418527028365", "10533779 47 17988934353387072747", "10625338 131 15410622463047493603", "10666366 153 18040711442464927111", "11211813 74 8862941667151707159", "11315181 36 11458423536746465989", "11331351 85 18334573559707841941", "11408170 132 14851875937703920623", "11409948 35 18270400486480498111", "11456790 92 16988846085731733251", "11638347 137 18201440294397257623", "12089408 11 17988925600691427773", "12522641 24 17917988387052984130", "12539765 74 10665218237943124137", "12592606 108 18040998475361563099", "13383665 225 13262951841951879519", "13617811 41 17167864145497923302", "13673619 4 18408882915199842396", "13782708 43 18343294886334375790", "13914758 101 17346886637084871811", "14190465 44 13254502206370504228", "14202775 3 18114468968239527627", "14216079 64 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"23378982 100 17846505782120836489", "23569917 315 18335989766030916787", "23576562 1 13985247543170992511", "34797466 226 17894910759315444804", "3918712 181 11095582530137514506", "4073 2 16916217931406183223", "4112364 45 13829835946871891466", "4258327 124 11891346334717440162", "437795 160 13829837042468256173", "439807 62 18260267426606518606", "44880168 125 18410002256385623831", "44880568 143 11603082952201728239", "45377200 153 17968667133035938699", "4760202 170 9007056830238942267", "504579 68 15936412234321063653", "5104073 3 15912464944478133164", "6081469 158 18343581837642490377", "6201320 215 17987803991705789465", "9831232 110 18260827051859536438" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62199, 10, -2 }, { 3014, 10, -2 }, { 209, 10, -2 }, { 174, 10, -2 }, { 3869, 10, -2 }, { 102, 10, -2 }, { 51, 10, -2 }, { 1983, 10, -2 }, { 346, 10, -2 }, { -501, 10, -2 }, { -1, 10, -1 }, { -126, 10, -2 }, { -54, 10, -2 }, { 93, 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 { 1365593, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3355, 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, 214, 20, 271, 154, 232, 293, 303, 261, 148, 31, 332, 304, 149, 81, 229, 312, 329, 320, 159, 114, 191, 243, 234, 185, 257, 327, 337, 61, 169, 321, 274, 123, 288, 322, 93, 11, 21, 155, 125, 9, 334, 326, 166, 231, 333, 139, 96, 260, 247, 111, 210, 181, 178, 58, 290, 335, 315, 207, 109, 162, 122, 127, 102, 79, 204, 77, 147, 131, 222, 235, 227, 266, 254, 165, 83, 238, 292, 241, 184, 47, 104, 300, 330, 324, 117, 302, 171, 220, 276, 48, 80, 26, 62, 84, 12, 331, 92, 242, 239, 270, 43, 140, 63, 307, 182, 258, 68, 34, 13, 291, 150, 172, 91, 205, 283, 135, 168, 51, 188, 14, 262, 22, 311, 228, 132, 251, 56, 67, 255, 33, 216, 211, 301, 200, 237, 297, 212, 146, 295, 86, 213, 23, 65, 19, 282, 82, 278, 90, 193, 153, 323, 55, 42, 100, 189, 318, 203, 73, 49, 137, 309, 267, 8, 71, 225, 319, 296, 69, 110, 305, 279, 121, 27, 28, 224, 45, 94, 136, 10, 233, 287, 285, 186, 133, 196, 249, 85, 298, 294, 219, 78, 130, 36, 268, 142, 317, 183, 17, 195, 75, 217, 263, 218, 245, 158, 115, 190, 134, 46, 209, 141, 29, 160, 197, 252, 35, 264, 325, 108, 24, 221, 299, 112, 44, 152, 143, 128, 32, 164, 236, 151, 99, 138, 202, 57, 336, 5, 215, 226, 230, 2, 98, 286, 208, 105, 161, 54, 3, 272, 72, 120, 118, 4, 156, 167, 103, 59, 113, 199, 50, 265, 280, 314, 313, 201, 275, 170, 87, 30, 284, 145, 70, 126, 253, 53, 38, 97, 308, 223, 316, 174, 328, 248, 66, 256, 52, 16, 240, 144, 310, 259, 6, 7, 64, 244, 187, 157, 177, 192, 289, 76, 179, 89, 74, 40, 25, 101, 206, 124, 95, 116, 175, 88, 37, 281, 39, 107, 273, 173, 18, 119, 306, 163, 277, 60, 198, 15, 269, 176, 129, 250, 41, 194, 246, 106, 180 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "48", "1 -0.14", "10 0.11", "11 0.62", "12 0.62", "13 -0.14", "14 0.15", "15 0.1", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.63", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.1", "31 -0.15", "32 -0.15", "35 0.4", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.23", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.4", "5 -0.57", "50 0.4", "6 -0.42", "7 -0.6", "8 -0.9", "9 0.44" } }, { 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 { 72, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "11", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 7 cation", "1 7 donor", "1 8 cation", "1 8 donor", "5 6 10 11 12 14 rings", "6 13 16 17 21 22 25 rings", "6 15 18 19 20 23 24 rings", "6 27 28 29 30 31 32 rings" } } }, count { heavy-atom 32, 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 } }