PC-Compounds ::= { { id { id cid 67927930 }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, element { s, 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, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 30, 30, 31 }, aid2 { 17, 18, 29, 6, 7, 8, 11, 13, 14, 20, 29, 64, 9, 32, 33, 10, 34, 35, 11, 36, 37, 10, 38, 39, 40, 41, 12, 42, 43, 44, 45, 17, 19, 18, 21, 16, 22, 23, 24, 20, 46, 47, 26, 28, 25, 48, 49, 50, 30, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 27, 29, 27, 61, 62, 31, 63, 31, 65, 66 }, order { 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, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 4, top 8, bottom 12, below 42, parity clockwise, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -27757, 10, -4 }, { 25814, 10, -4 }, { -16273, 10, -4 }, { -24678, 10, -4 }, { 35407, 10, -4 }, { -4636, 10, -4 }, { -27228, 10, -4 }, { -14052, 10, -4 }, { -10354, 10, -4 }, { -25195, 10, -4 }, { -24211, 10, -4 }, { -20813, 10, -4 }, { -12587, 10, -4 }, { -37025, 10, -4 }, { 71775, 10, -4 }, { 57389, 10, -4 }, { -12667, 10, -4 }, { -39527, 10, -4 }, { 28, 10, -4 }, { 48629, 10, -4 }, { -47191, 10, -4 }, { 71578, 10, -4 }, { 8001, 10, -3 }, { 78618, 10, -4 }, { 11952, 10, -4 }, { -642, 10, -4 }, { 11614, 10, -4 }, { -51763, 10, -4 }, { 24719, 10, -4 }, { -59316, 10, -4 }, { -61617, 10, -4 }, { 3396, 10, -4 }, { -608, 10, -4 }, { -26478, 10, -4 }, { -37094, 10, -4 }, { -4078, 10, -4 }, { -13764, 10, -4 }, { -5376, 10, -4 }, { -914, 10, -3 }, { -31187, 10, -4 }, { -28094, 10, -4 }, { -33995, 10, -4 }, { -21239, 10, -4 }, { -27709, 10, -4 }, { -10875, 10, -4 }, { 52389, 10, -4 }, { 5792, 10, -3 }, { 1421, 10, -4 }, { 52763, 10, -4 }, { 47615, 10, -4 }, { -46266, 10, -4 }, { 6682, 10, -3 }, { 66165, 10, -4 }, { 81755, 10, -4 }, { 80624, 10, -4 }, { 75448, 10, -4 }, { 9024, 10, -3 }, { 78132, 10, -4 }, { 74141, 10, -4 }, { 89213, 10, -4 }, { -706, 10, -4 }, { 20598, 10, -4 }, { -5375, 10, -3 }, { 33978, 10, -4 }, { -66945, 10, -4 }, { -7103, 10, -3 } }, y { { 28285, 10, -4 }, { -2956, 10, -4 }, { -32587, 10, -4 }, { 344, 10, -3 }, { 5187, 10, -4 }, { -40259, 10, -4 }, { -36973, 10, -4 }, { -18221, 10, -4 }, { -54198, 10, -4 }, { -52037, 10, -4 }, { -10346, 10, -4 }, { -10013, 10, -4 }, { 9021, 10, -4 }, { 10339, 10, -4 }, { 4851, 10, -4 }, { 9694, 10, -4 }, { 20438, 10, -4 }, { 21887, 10, -4 }, { 3688, 10, -4 }, { -192, 10, -4 }, { 6234, 10, -4 }, { -7531, 10, -4 }, { 15959, 10, -4 }, { 1045, 10, -4 }, { 926, 10, -3 }, { 25974, 10, -4 }, { 20396, 10, -4 }, { 28733, 10, -4 }, { 3434, 10, -4 }, { 13103, 10, -4 }, { 24345, 10, -4 }, { -40345, 10, -4 }, { -3643, 10, -3 }, { -327, 10, -2 }, { -34565, 10, -4 }, { -18062, 10, -4 }, { -15164, 10, -4 }, { -59369, 10, -4 }, { -60318, 10, -4 }, { -57145, 10, -4 }, { -56022, 10, -4 }, { -15095, 10, -4 }, { -20169, 10, -4 }, { -3925, 10, -4 }, { -614, 10, -3 }, { 12324, 10, -4 }, { 19053, 10, -4 }, { -2842, 10, -4 }, { -2321, 10, -4 }, { -9638, 10, -4 }, { -2541, 10, -4 }, { -16131, 10, -4 }, { -5457, 10, -4 }, { -10585, 10, -4 }, { 24836, 10, -4 }, { 18994, 10, -4 }, { 1265, 10, -3 }, { 9266, 10, -4 }, { -7827, 10, -4 }, { -1275, 10, -4 }, { 34764, 10, -4 }, { 25269, 10, -4 }, { 37582, 10, -4 }, { 999, 10, -3 }, { 9601, 10, -4 }, { 29698, 10, -4 } }, z { { -15564, 10, -4 }, { 11171, 10, -4 }, { 243, 10, -4 }, { 2871, 10, -4 }, { -8306, 10, -4 }, { -4189, 10, -4 }, { -8399, 10, -4 }, { -458, 10, -4 }, { -6307, 10, -4 }, { -9109, 10, -4 }, { 7912, 10, -4 }, { 22795, 10, -4 }, { -2, 10, -1 }, { 386, 10, -3 }, { 4823, 10, -4 }, { 1642, 10, -4 }, { -10256, 10, -4 }, { -3815, 10, -4 }, { 1437, 10, -4 }, { -6039, 10, -4 }, { 12759, 10, -4 }, { 13936, 10, -4 }, { 11549, 10, -4 }, { -8452, 10, -4 }, { -3264, 10, -4 }, { -15, 10, -1 }, { -1152, 10, -3 }, { -2741, 10, -4 }, { 559, 10, -4 }, { 13822, 10, -4 }, { 604, 10, -3 }, { 325, 10, -3 }, { -13657, 10, -4 }, { -18482, 10, -4 }, { -433, 10, -3 }, { 3743, 10, -4 }, { -11003, 10, -4 }, { -14573, 10, -4 }, { 2708, 10, -4 }, { -148, 10, -3 }, { -18884, 10, -4 }, { 657, 10, -3 }, { 26896, 10, -4 }, { 28692, 10, -4 }, { 25096, 10, -4 }, { 11065, 10, -4 }, { -4092, 10, -4 }, { 9928, 10, -4 }, { -15937, 10, -4 }, { -621, 10, -4 }, { 19066, 10, -4 }, { 9117, 10, -4 }, { 23233, 10, -4 }, { 16632, 10, -4 }, { 5155, 10, -4 }, { 21037, 10, -4 }, { 13662, 10, -4 }, { -15681, 10, -4 }, { -13047, 10, -4 }, { -6834, 10, -4 }, { -21417, 10, -4 }, { -15177, 10, -4 }, { -8755, 10, -4 }, { -17125, 10, -4 }, { 20714, 10, -4 }, { 6804, 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 "040C7F7A00000002" }, { 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 { 1210592, 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 { 45701, 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 { "10050765 1 18196090173922634204", "10290309 65 18192146002026738860", "10483366 6 18265594633336426863", "10940486 97 18335707199366966380", "11135609 149 16979249780648109391", "11135926 11 16226034605938174978", "11297750 10 17628627863203351923", "11443803 9 18335130982696943283", "11524674 6 18341613693899465270", "11578080 2 18128819839989007249", "11720765 8 17190933274171033975", "12597179 24 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label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3531, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 48, 6, 21, 46, 22, 49, 35, 12, 45, 51, 42, 34, 17, 50, 30, 36, 52, 20, 28, 19, 14, 47, 10, 7, 31, 23, 16, 26, 8, 40, 25, 44, 32, 29, 27, 4, 39, 13, 41, 38, 37, 15, 5, 33, 9, 43, 3, 1, 18, 11, 24 } } } } }, 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 { "31", "1 -0.2", "11 0.37", "13 0.1", "14 0.1", "17 0.1", "18 0.1", "19 -0.15", "2 -0.57", "20 0.3", "21 -0.15", "25 0.09", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.54", "3 -0.81", "30 -0.15", "31 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