PC-Compounds ::= { { id { id cid 54661396 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 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, 14, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 15, 53, 16, 22, 7, 8, 12, 11, 13, 22, 16, 25, 51, 9, 11, 31, 10, 13, 32, 10, 15, 33, 16, 34, 35, 36, 14, 37, 38, 21, 17, 18, 39, 40, 41, 19, 42, 43, 20, 44, 45, 20, 46, 47, 48, 49, 24, 50, 23, 24, 26, 52, 27, 54, 55, 28, 56, 29, 57, 58, 30, 59, 60, 61, 62, 63, 64, 65 }, order { single, single, double, 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, double, 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, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 9, bottom 11, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 13, bottom 10, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 15, bottom 10, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 16, bottom 9, below 34, parity counterclockwise, type tetrahedral }, planar { left 26, ltop 23, lbottom 56, right 28, rtop 30, rbottom 59, parity same, type planar } }, 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 }, conformers { { x { { -23121, 10, -4 }, { 10551, 10, -4 }, { 27149, 10, -4 }, { -17542, 10, -4 }, { 10441, 10, -4 }, { 508, 10, -3 }, { -12307, 10, -4 }, { -7729, 10, -4 }, { -10123, 10, -4 }, { -8435, 10, -4 }, { 1054, 10, -4 }, { -20187, 10, -4 }, { 6166, 10, -4 }, { -29575, 10, -4 }, { -22086, 10, -4 }, { 3372, 10, -4 }, { -33267, 10, -4 }, { -43219, 10, -4 }, { -45697, 10, -4 }, { -52169, 10, -4 }, { 14232, 10, -4 }, { 23192, 10, -4 }, { 32172, 10, -4 }, { 2745, 10, -3 }, { 15863, 10, -4 }, { 45476, 10, -4 }, { 12133, 10, -4 }, { 49692, 10, -4 }, { 321, 10, -4 }, { 41114, 10, -4 }, { -19473, 10, -4 }, { -11247, 10, -4 }, { -1325, 10, -4 }, { -17332, 10, -4 }, { -834, 10, -4 }, { 6166, 10, -4 }, { -25006, 10, -4 }, { -11074, 10, -4 }, { -25028, 10, -4 }, { -20641, 10, -4 }, { -3145, 10, -3 }, { -25185, 10, -4 }, { -35724, 10, -4 }, { -47054, 10, -4 }, { -42987, 10, -4 }, { -42904, 10, -4 }, { -52526, 10, -4 }, { -624, 10, -2 }, { -52656, 10, -4 }, { 11155, 10, -4 }, { -1599, 10, -4 }, { 3349, 10, -3 }, { -30725, 10, -4 }, { 18402, 10, -4 }, { 24629, 10, -4 }, { 52105, 10, -4 }, { 20792, 10, -4 }, { 9721, 10, -4 }, { 5987, 10, -3 }, { -8797, 10, -4 }, { 2338, 10, -4 }, { -1608, 10, -4 }, { 43187, 10, -4 }, { 43561, 10, -4 }, { 30387, 10, -4 } }, y { { 19077, 10, -4 }, { 30363, 10, -4 }, { -18178, 10, -4 }, { -3618, 10, -4 }, { -7931, 10, -4 }, { 2802, 10, -3 }, { -1026, 10, -4 }, { 3186, 10, -4 }, { 14293, 10, -4 }, { 17176, 10, -4 }, { -8301, 10, -4 }, { -17513, 10, -4 }, { -2912, 10, -4 }, { -18647, 10, -4 }, { 21967, 10, -4 }, { 25933, 10, -4 }, { -33053, 10, -4 }, { -12293, 10, -4 }, { -31703, 10, -4 }, { -18393, 10, -4 }, { -3487, 10, -4 }, { -13539, 10, -4 }, { -13809, 10, -4 }, { -9006, 10, -4 }, { 35918, 10, -4 }, { -1925, 10, -3 }, { 50624, 10, -4 }, { -29733, 10, -4 }, { 52804, 10, -4 }, { -36969, 10, -4 }, { -3854, 10, -4 }, { 3699, 10, -4 }, { 16896, 10, -4 }, { 22411, 10, -4 }, { -18914, 10, -4 }, { -4293, 10, -4 }, { -22325, 10, -4 }, { -23293, 10, -4 }, { -14084, 10, -4 }, { 32754, 10, -4 }, { 19091, 10, -4 }, { -38329, 10, -4 }, { -38713, 10, -4 }, { -14963, 10, -4 }, { -1371, 10, -4 }, { -31516, 10, -4 }, { -40134, 10, -4 }, { -19752, 10, -4 }, { -1182, 10, -3 }, { 287, 10, -4 }, { 24042, 10, -4 }, { -8845, 10, -4 }, { 2408, 10, -3 }, { 31615, 10, -4 }, { 34958, 10, -4 }, { -14704, 10, -4 }, { 56131, 10, -4 }, { 54856, 10, -4 }, { -33285, 10, -4 }, { 48186, 10, -4 }, { 48614, 10, -4 }, { 63515, 10, -4 }, { -3346, 10, -3 }, { -47645, 10, -4 }, { -36258, 10, -4 } }, z { { -3849, 10, -3 }, { -992, 10, -3 }, { -23101, 10, -4 }, { -6091, 10, -4 }, { -10571, 10, -4 }, { 12586, 10, -4 }, { -19559, 10, -4 }, { 2512, 10, -4 }, { -19026, 10, -4 }, { -3949, 10, -4 }, { -21891, 10, -4 }, { -2799, 10, -4 }, { 1717, 10, -4 }, { 9082, 10, -4 }, { -24682, 10, -4 }, { -993, 10, -4 }, { 12477, 10, -4 }, { 6596, 10, -4 }, { 21211, 10, -4 }, { 1734, 10, -3 }, { 12416, 10, -4 }, { -12397, 10, -4 }, { -303, 10, -4 }, { 11297, 10, -4 }, { 18077, 10, -4 }, { -1356, 10, -4 }, { 19523, 10, -4 }, { 5785, 10, -4 }, { 28871, 10, -4 }, { 15636, 10, -4 }, { -27346, 10, -4 }, { 12881, 10, -4 }, { -25027, 10, -4 }, { -133, 10, -4 }, { -23985, 10, -4 }, { -30732, 10, -4 }, { -11418, 10, -4 }, { -873, 10, -4 }, { 17978, 10, -4 }, { -23485, 10, -4 }, { -19783, 10, -4 }, { 17637, 10, -4 }, { 3407, 10, -4 }, { -333, 10, -3 }, { 728, 10, -3 }, { 3181, 10, -3 }, { 19766, 10, -4 }, { 13689, 10, -4 }, { 26098, 10, -4 }, { 22107, 10, -4 }, { 19123, 10, -4 }, { 20324, 10, -4 }, { -41909, 10, -4 }, { 27822, 10, -4 }, { 11577, 10, -4 }, { -866, 10, -3 }, { 23373, 10, -4 }, { 97, 10, -2 }, { 4435, 10, -4 }, { 24958, 10, -4 }, { 3878, 10, -3 }, { 30052, 10, -4 }, { 25791, 10, -4 }, { 15273, 10, -4 }, { 13655, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342111400000001" }, { 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 { 693985, 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 { 55825, 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 { "10074138 170 17908982110925821672", "11578080 2 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release "2019.06.18" }, value fval { 1235989, 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 { 328, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 4, 9, 7, 14, 15, 5, 3, 13, 6, 11, 12, 2, 8, 16, 10 } } } } }, 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 { "28", "1 -0.68", "10 0.06", "11 0.3", "12 0.27", "13 -0.03", "15 0.28", "16 0.57", "2 -0.57", "21 -0.15", "22 0.62", "23 0.01", "24 -0.15", "25 0.3", "26 -0.15", "28 -0.29", "3 -0.57", "30 0.14", "4 -0.81", "5 -0.47", "50 0.15", "51 0.37", "52 0.15", "53 0.4", "56 0.15", "59 0.15", "6 -0.73", "7 0.27", "8 0.41" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 98, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 29 hydrophobe", "1 3 acceptor", "1 30 hydrophobe", "1 4 cation", "1 6 donor", "5 14 17 18 19 20 rings", "6 5 13 21 22 23 24 rings", "8 4 5 7 8 9 10 11 13 rings" } } }, count { heavy-atom 30, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }