PC-Compounds ::= { { id { id cid 156328 }, 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 }, element { s, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 26, 27 }, aid2 { 3, 16, 19, 22, 25, 28, 28, 11, 12, 14, 26, 28, 51, 9, 10, 13, 29, 11, 30, 31, 12, 32, 33, 34, 35, 36, 37, 15, 38, 39, 16, 40, 41, 17, 18, 42, 43, 20, 44, 21, 45, 23, 24, 22, 46, 22, 47, 25, 48, 27, 49, 26, 27, 50 }, order { double, single, single, single, single, single, 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, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 1, above 3, top 16, bottom 19, below -1, parity any, type tetrahedral } }, 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 }, conformers { { x { { -30244, 10, -4 }, { 74971, 10, -4 }, { -28554, 10, -4 }, { -54608, 10, -4 }, { -68895, 10, -4 }, { 8822, 10, -4 }, { -66068, 10, -4 }, { 36505, 10, -4 }, { 24492, 10, -4 }, { 32609, 10, -4 }, { 12133, 10, -4 }, { 19984, 10, -4 }, { 48505, 10, -4 }, { -33, 10, -2 }, { 55594, 10, -4 }, { -15057, 10, -4 }, { 65899, 10, -4 }, { 51735, 10, -4 }, { -41644, 10, -4 }, { 72467, 10, -4 }, { 58302, 10, -4 }, { 68668, 10, -4 }, { -42987, 10, -4 }, { -48362, 10, -4 }, { -51646, 10, -4 }, { -58432, 10, -4 }, { -57089, 10, -4 }, { -638, 10, -2 }, { 3911, 10, -3 }, { 26684, 10, -4 }, { 22204, 10, -4 }, { 30927, 10, -4 }, { 40813, 10, -4 }, { 4219, 10, -4 }, { 13784, 10, -4 }, { 22087, 10, -4 }, { 17373, 10, -4 }, { 55687, 10, -4 }, { 45539, 10, -4 }, { -1901, 10, -4 }, { -5562, 10, -4 }, { -16818, 10, -4 }, { -13829, 10, -4 }, { 68921, 10, -4 }, { 43743, 10, -4 }, { 80533, 10, -4 }, { 5536, 10, -3 }, { -37664, 10, -4 }, { -46973, 10, -4 }, { -62491, 10, -4 }, { -72223, 10, -4 } }, y { { 2388, 10, -3 }, { -34909, 10, -4 }, { 20926, 10, -4 }, { -22419, 10, -4 }, { -38562, 10, -4 }, { 23034, 10, -4 }, { -1827, 10, -3 }, { 13528, 10, -4 }, { 4349, 10, -4 }, { 2806, 10, -3 }, { 9149, 10, -4 }, { 32075, 10, -4 }, { 9275, 10, -4 }, { 27302, 10, -4 }, { -2548, 10, -4 }, { 18592, 10, -4 }, { -465, 10, -4 }, { -15394, 10, -4 }, { 11146, 10, -4 }, { -11432, 10, -4 }, { -26359, 10, -4 }, { -24379, 10, -4 }, { -694, 10, -4 }, { 14077, 10, -4 }, { -9883, 10, -4 }, { -7217, 10, -4 }, { 461, 10, -3 }, { -2747, 10, -3 }, { 12935, 10, -4 }, { -5884, 10, -4 }, { 3935, 10, -4 }, { 29402, 10, -4 }, { 34777, 10, -4 }, { 2178, 10, -4 }, { 8059, 10, -4 }, { 32173, 10, -4 }, { 42325, 10, -4 }, { 17549, 10, -4 }, { 7067, 10, -4 }, { 26967, 10, -4 }, { 37728, 10, -4 }, { 19242, 10, -4 }, { 8111, 10, -4 }, { 9575, 10, -4 }, { -17077, 10, -4 }, { -9894, 10, -4 }, { -36441, 10, -4 }, { -2899, 10, -4 }, { 23566, 10, -4 }, { 6563, 10, -4 }, { -19401, 10, -4 } }, z { { 9303, 10, -4 }, { 10355, 10, -4 }, { 23868, 10, -4 }, { 9005, 10, -4 }, { 626, 10, -4 }, { -2063, 10, -4 }, { -1048, 10, -3 }, { -3732, 10, -4 }, { -6232, 10, -4 }, { -664, 10, -3 }, { 1406, 10, -4 }, { 1016, 10, -4 }, { -12147, 10, -4 }, { 4922, 10, -4 }, { -6128, 10, -4 }, { 771, 10, -4 }, { 294, 10, -3 }, { -9718, 10, -4 }, { 249, 10, -3 }, { 8523, 10, -4 }, { -4133, 10, -4 }, { 4987, 10, -4 }, { 9403, 10, -4 }, { -9309, 10, -4 }, { 388, 10, -3 }, { -7816, 10, -4 }, { -14726, 10, -4 }, { -37, 10, -3 }, { 6934, 10, -4 }, { -3014, 10, -4 }, { -16963, 10, -4 }, { -17408, 10, -4 }, { -384, 10, -3 }, { -1459, 10, -4 }, { 12206, 10, -4 }, { 11793, 10, -4 }, { -1883, 10, -4 }, { -1293, 10, -3 }, { -22484, 10, -4 }, { 1581, 10, -3 }, { 2332, 10, -4 }, { -10019, 10, -4 }, { 3573, 10, -4 }, { 5785, 10, -4 }, { -16881, 10, -4 }, { 15631, 10, -4 }, { -6898, 10, -4 }, { 1857, 10, -3 }, { -14409, 10, -4 }, { -23911, 10, -4 }, { -18437, 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 "000262A800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 64421, 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 { 40716, 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 10807937076801441037", "10740516 88 17608945514836188691", "10930396 42 14333414446269502907", "10939801 23 18130504258254702996", "11315621 136 18408322207013120953", "11409948 35 18196092369379065667", "11475781 23 13767934550683216092", "11607047 403 18056468690006916104", "11809386 21 18343024363619631033", "12895837 130 8862943871170926161", "1361 4 18337393854187231028", "13782708 43 18260547831239262468", "14211702 104 18272097067202189030", "14617042 71 7853315150466923735", "14951699 99 9871753502794177657", "15183329 4 18409738360999926414", "15230672 131 18260822654208241635", "15274700 208 16844435216008435888", "15338160 23 10015569624235578581", "15519825 34 14692277504896722117", "19958102 18 18040999587304509683", "20028762 73 18341334401473516342", "2026 5 18410569596328813023", "20567600 247 18409168784101812944", "21033650 10 16733257955325998029", "21130935 74 18270680866883431490", "21197605 99 18342459245119143006", "21424621 283 10231749003133967900", "21585483 132 18114734950504122402", "22393880 68 18186793699961812773", "23522609 53 18050605977231535524", "23559900 14 18338792429474917001", "2838139 119 8646475298775488772", "3504750 166 18050571746890137280", "406291 66 18412262847918320199", "42767 39 18408316692634316258", "437795 139 18202003205268823144", "439807 62 18410578422607022645", "44880568 143 17167853210448495485", "4756088 132 17408233025306987607", "4756326 101 13541645072431564155", "50009960 94 18338786850127114014", "5104073 3 17846506927975283776", "531348 171 18188492372306917829", "5718773 13 18410572898524731748", "5719381 36 18200588241384253895", "5874358 3 17969204695463761234", "6058803 2 18196402310244428344", "6328613 192 8934994871917025078", "636775 72 8645609987662288726", "6431902 208 18272933808588711781", "96874 4 18411134732045476290", "9689198 14 9943521947097145888" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54523, 10, -2 }, { 2442, 10, -2 }, { 438, 10, -2 }, { 125, 10, -2 }, { 636, 10, -2 }, { 176, 10, -2 }, { -21, 10, -2 }, { 2675, 10, -2 }, { 47, 10, -2 }, { -6, 10, -1 }, { -74, 10, -2 }, { -68, 10, -2 }, { -24, 10, -2 }, { -172, 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 { 1159938, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3061, 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, 38, 36, 234, 113, 290, 103, 213, 277, 18, 242, 171, 190, 186, 351, 45, 284, 140, 31, 192, 275, 60, 125, 80, 130, 262, 354, 210, 141, 191, 135, 95, 203, 59, 52, 3, 148, 66, 22, 233, 49, 187, 313, 251, 57, 13, 170, 166, 258, 77, 161, 53, 37, 108, 274, 247, 179, 235, 153, 114, 26, 136, 184, 202, 24, 127, 301, 295, 94, 324, 50, 279, 99, 240, 28, 43, 317, 175, 122, 137, 65, 39, 61, 218, 197, 321, 104, 40, 6, 211, 70, 42, 337, 236, 259, 55, 87, 339, 287, 227, 199, 174, 88, 173, 180, 225, 27, 296, 188, 12, 194, 25, 252, 84, 322, 265, 146, 134, 299, 267, 89, 349, 129, 352, 85, 332, 91, 92, 342, 231, 82, 11, 143, 115, 200, 35, 239, 147, 289, 325, 93, 328, 350, 263, 196, 139, 283, 223, 294, 178, 169, 152, 217, 150, 44, 145, 244, 241, 269, 7, 345, 215, 183, 207, 219, 297, 56, 23, 73, 159, 340, 155, 309, 117, 118, 238, 206, 300, 303, 168, 311, 30, 123, 109, 58, 224, 278, 149, 163, 285, 310, 271, 318, 4, 232, 256, 86, 208, 97, 304, 5, 198, 261, 246, 347, 154, 131, 243, 276, 76, 158, 144, 16, 204, 268, 101, 195, 8, 222, 19, 124, 320, 176, 260, 333, 17, 75, 112, 298, 2, 138, 98, 288, 212, 348, 132, 316, 343, 305, 121, 165, 14, 250, 128, 21, 64, 292, 63, 185, 72, 106, 15, 71, 209, 62, 177, 280, 226, 221, 253, 78, 172, 315, 308, 157, 111, 100, 248, 133, 330, 327, 9, 230, 102, 105, 229, 69, 319, 81, 29, 162, 293, 272, 323, 201, 353, 270, 220, 33, 119, 344, 306, 329, 205, 20, 110, 307, 10, 254, 314, 90, 335, 237, 107, 120, 228, 167, 182, 286, 160, 79, 68, 156, 216, 282, 181, 46, 331, 51, 67, 164, 193, 326, 48, 257, 264, 312, 302, 338, 346, 336, 83, 96, 189, 281, 334, 249, 151, 41, 291, 54, 34, 126, 255, 341, 214, 273, 74, 47, 32, 142, 245, 266, 116 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 0.24", "11 0.27", "12 0.27", "13 0.14", "14 0.27", "15 -0.14", "16 0.19", "17 -0.15", "18 -0.15", "19 0.06", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.19", "23 -0.15", "24 -0.15", "25 0.08", "26 0.12", "27 -0.15", "28 0.78", "3 -0.5", "4 -0.23", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.37", "6 -0.81", "7 -0.55" } }, { 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 { 72, 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 { "8", "1 3 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "5 4 7 25 26 28 rings", "6 15 17 18 20 21 22 rings", "6 19 23 24 25 26 27 rings", "6 6 8 9 10 11 12 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }