PC-Compounds ::= { { id { id cid 11698476 }, 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, 55, 56 }, element { cl, s, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 32, 22, 25, 18, 24, 52, 24, 11, 13, 15, 14, 18, 44, 23, 25, 10, 11, 14, 33, 12, 34, 35, 36, 37, 13, 38, 39, 40, 41, 42, 43, 16, 17, 19, 45, 20, 46, 22, 21, 24, 21, 47, 48, 23, 26, 27, 49, 50, 51, 28, 29, 30, 53, 31, 54, 32, 55, 32, 56 }, order { single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 14, below 33, 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, 52, 53, 54, 55, 56 }, conformers { { x { { 99209, 10, -4 }, { 35908, 10, -4 }, { 6775, 10, -4 }, { -93303, 10, -4 }, { -75847, 10, -4 }, { -38022, 10, -4 }, { 8476, 10, -4 }, { 47692, 10, -4 }, { -14479, 10, -4 }, { -10397, 10, -4 }, { -28971, 10, -4 }, { -20163, 10, -4 }, { -34516, 10, -4 }, { -493, 10, -3 }, { -51592, 10, -4 }, { -59162, 10, -4 }, { -5806, 10, -3 }, { 13624, 10, -4 }, { -72683, 10, -4 }, { -71581, 10, -4 }, { -78891, 10, -4 }, { 27466, 10, -4 }, { 34912, 10, -4 }, { -8031, 10, -3 }, { 49327, 10, -4 }, { 30905, 10, -4 }, { 61424, 10, -4 }, { 73548, 10, -4 }, { 60963, 10, -4 }, { 85237, 10, -4 }, { 72652, 10, -4 }, { 84789, 10, -4 }, { -13911, 10, -4 }, { -10198, 10, -4 }, { -333, 10, -4 }, { -31761, 10, -4 }, { -29721, 10, -4 }, { -17407, 10, -4 }, { -19453, 10, -4 }, { -41113, 10, -4 }, { -3568, 10, -3 }, { -8056, 10, -4 }, { -4843, 10, -4 }, { 14417, 10, -4 }, { -54307, 10, -4 }, { -52726, 10, -4 }, { -76422, 10, -4 }, { -89393, 10, -4 }, { 39098, 10, -4 }, { 28158, 10, -4 }, { 2238, 10, -3 }, { -98357, 10, -4 }, { 74156, 10, -4 }, { 51824, 10, -4 }, { 94626, 10, -4 }, { 72152, 10, -4 } }, y { { 2583, 10, -3 }, { -1175, 10, -4 }, { -26356, 10, -4 }, { 798, 10, -4 }, { 9753, 10, -4 }, { 6644, 10, -4 }, { -6958, 10, -4 }, { -17902, 10, -4 }, { 27, 10, -4 }, { 14721, 10, -4 }, { -1174, 10, -4 }, { 22037, 10, -4 }, { 20766, 10, -4 }, { -7327, 10, -4 }, { 324, 10, -3 }, { 558, 10, -3 }, { -2614, 10, -4 }, { -1679, 10, -3 }, { 2198, 10, -4 }, { -5998, 10, -4 }, { -3591, 10, -4 }, { -14844, 10, -4 }, { -22613, 10, -4 }, { 4697, 10, -4 }, { -6661, 10, -4 }, { -35251, 10, -4 }, { 122, 10, -3 }, { -4616, 10, -4 }, { 14654, 10, -4 }, { 2998, 10, -4 }, { 22266, 10, -4 }, { 16439, 10, -4 }, { -4604, 10, -4 }, { 19607, 10, -4 }, { 15607, 10, -4 }, { -1179, 10, -3 }, { 2336, 10, -4 }, { 32622, 10, -4 }, { 17885, 10, -4 }, { 25623, 10, -4 }, { 26163, 10, -4 }, { -17757, 10, -4 }, { -2685, 10, -4 }, { 811, 10, -4 }, { 9967, 10, -4 }, { -4506, 10, -4 }, { -10475, 10, -4 }, { -6373, 10, -4 }, { -39354, 10, -4 }, { -42775, 10, -4 }, { -33644, 10, -4 }, { 252, 10, -3 }, { -15079, 10, -4 }, { 19864, 10, -4 }, { -1677, 10, -4 }, { 32745, 10, -4 } }, z { { -2667, 10, -4 }, { 6272, 10, -4 }, { 1803, 10, -4 }, { -17708, 10, -4 }, { -29185, 10, -4 }, { 6076, 10, -4 }, { 14011, 10, -4 }, { -9526, 10, -4 }, { 9627, 10, -4 }, { 817, 10, -3 }, { 14594, 10, -4 }, { -969, 10, -4 }, { 4056, 10, -4 }, { 19009, 10, -4 }, { 5502, 10, -4 }, { -6142, 10, -4 }, { 16559, 10, -4 }, { 5472, 10, -4 }, { -6706, 10, -4 }, { 15995, 10, -4 }, { 4362, 10, -4 }, { 93, 10, -3 }, { -7233, 10, -4 }, { -18835, 10, -4 }, { -2909, 10, -4 }, { -13755, 10, -4 }, { -2857, 10, -4 }, { -6503, 10, -4 }, { 846, 10, -4 }, { -6447, 10, -4 }, { 901, 10, -4 }, { -2744, 10, -4 }, { -33, 10, -3 }, { 17994, 10, -4 }, { 3926, 10, -4 }, { 14423, 10, -4 }, { 24967, 10, -4 }, { -1629, 10, -4 }, { -11101, 10, -4 }, { -3225, 10, -4 }, { 1354, 10, -3 }, { 20245, 10, -4 }, { 28934, 10, -4 }, { 16765, 10, -4 }, { -1484, 10, -3 }, { 25841, 10, -4 }, { 24626, 10, -4 }, { 4359, 10, -4 }, { -1975, 10, -3 }, { -6294, 10, -4 }, { -20431, 10, -4 }, { -25938, 10, -4 }, { -9394, 10, -4 }, { 3528, 10, -4 }, { -9302, 10, -4 }, { 3752, 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 "00B2812C00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 872166, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5588, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10280341 67 16009294411384216317", "10299344 5 16845293826308424515", "10429389 143 17530962488324104717", "10533779 1 18127972126475358248", "10533779 47 8934724439312484061", "10674148 151 12679465257855019966", "10692045 39 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"6201320 215 14273999015004378399", "636775 8 14333130792594223472", "6394761 36 8070026657883779314" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63171, 10, -2 }, { 3285, 10, -2 }, { 263, 10, -2 }, { 167, 10, -2 }, { 156, 10, -2 }, { 104, 10, -2 }, { 53, 10, -2 }, { -1603, 10, -2 }, { 1331, 10, -2 }, { 561, 10, -2 }, { 66, 10, -2 }, { -457, 10, -2 }, { 13, 10, -2 }, { 163, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1343525, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3543, 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 { 3, 136, 188, 28, 61, 277, 58, 253, 55, 263, 296, 116, 51, 47, 73, 232, 221, 122, 224, 166, 118, 217, 204, 167, 95, 250, 248, 168, 265, 158, 71, 285, 117, 79, 50, 175, 268, 211, 186, 177, 233, 234, 148, 295, 200, 127, 86, 301, 137, 87, 140, 278, 24, 43, 192, 164, 289, 123, 141, 213, 101, 145, 189, 72, 227, 244, 103, 169, 260, 235, 27, 241, 203, 208, 240, 298, 222, 97, 276, 210, 124, 160, 96, 142, 293, 156, 143, 283, 280, 187, 59, 121, 194, 196, 126, 209, 230, 170, 76, 237, 64, 294, 299, 40, 15, 258, 144, 2, 54, 132, 138, 1, 65, 275, 94, 133, 281, 286, 185, 19, 108, 56, 243, 91, 102, 99, 269, 228, 218, 178, 198, 300, 173, 261, 207, 172, 242, 256, 68, 134, 297, 146, 284, 46, 38, 215, 174, 119, 279, 162, 30, 255, 236, 292, 129, 159, 36, 139, 181, 220, 33, 252, 90, 219, 199, 84, 165, 259, 157, 274, 153, 109, 288, 125, 74, 31, 78, 239, 120, 245, 89, 128, 105, 92, 35, 182, 154, 6, 98, 63, 114, 149, 251, 272, 180, 152, 163, 171, 75, 193, 151, 17, 52, 247, 206, 214, 45, 150, 155, 8, 81, 82, 179, 53, 48, 22, 41, 44, 238, 106, 290, 184, 267, 195, 257, 39, 205, 183, 112, 110, 93, 25, 249, 270, 34, 69, 11, 190, 115, 264, 111, 130, 70, 113, 107, 37, 23, 88, 197, 131, 191, 66, 226, 271, 49, 62, 216, 223, 85, 202, 291, 20, 57, 201, 262, 246, 229, 7, 42, 29, 26, 212, 273, 67, 287, 231, 13, 60, 266, 282, 18, 100, 10, 161, 176, 254, 147, 135, 32, 77, 21, 16, 80, 4, 12, 225, 5, 14, 104, 83, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "39", "1 -0.18", "11 0.37", "13 0.37", "14 0.3", "15 0.1", "16 -0.15", "17 -0.15", "18 0.71", "19 0.09", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.05", "23 0.05", "24 0.63", "25 0.33", "26 0.18", "27 0.05", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.18", "4 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