PC-Compounds ::= { { id { id cid 11419748 }, 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 }, element { p, p, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 5, 7, 9, 6, 8, 10, 11, 31, 12, 32, 6, 33, 34, 35, 36, 11, 13, 12, 14, 15, 17, 16, 18, 19, 20, 21, 37, 22, 38, 23, 39, 24, 40, 25, 41, 26, 42, 27, 43, 28, 44, 27, 45, 28, 46, 29, 47, 30, 48, 29, 49, 30, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 5, top 9, bottom 7, below -1, parity counterclockwise, type tetrahedral }, tetrahedral { center 2, above 6, top 10, bottom 8, below -1, parity counterclockwise, 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 }, conformers { { x { { -21708, 10, -4 }, { 20692, 10, -4 }, { -5055, 10, -3 }, { 48929, 10, -4 }, { -6934, 10, -4 }, { 6059, 10, -4 }, { -35539, 10, -4 }, { 34429, 10, -4 }, { -24026, 10, -4 }, { 24006, 10, -4 }, { -48038, 10, -4 }, { 4663, 10, -3 }, { -33409, 10, -4 }, { 32501, 10, -4 }, { -20063, 10, -4 }, { 20245, 10, -4 }, { -29751, 10, -4 }, { 3027, 10, -3 }, { -58382, 10, -4 }, { 56903, 10, -4 }, { -43754, 10, -4 }, { 42774, 10, -4 }, { -21835, 10, -4 }, { 22774, 10, -4 }, { -31521, 10, -4 }, { 32798, 10, -4 }, { -56239, 10, -4 }, { 54974, 10, -4 }, { -27564, 10, -4 }, { 29051, 10, -4 }, { -48064, 10, -4 }, { 54344, 10, -4 }, { -7483, 10, -4 }, { -689, 10, -3 }, { 6686, 10, -4 }, { 5809, 10, -4 }, { -24046, 10, -4 }, { 23337, 10, -4 }, { -15567, 10, -4 }, { 15337, 10, -4 }, { -32805, 10, -4 }, { 33199, 10, -4 }, { -68145, 10, -4 }, { 66439, 10, -4 }, { -42113, 10, -4 }, { 41296, 10, -4 }, { -18746, 10, -4 }, { 19851, 10, -4 }, { -3593, 10, -3 }, { 37634, 10, -4 }, { -64299, 10, -4 }, { 62975, 10, -4 }, { -28929, 10, -4 }, { 31007, 10, -4 }, { -38032, 10, -4 }, { -48915, 10, -4 }, { -55548, 10, -4 }, { 48567, 10, -4 }, { 5416, 10, -3 }, { 64695, 10, -4 } }, y { { 7384, 10, -4 }, { 7765, 10, -4 }, { 16547, 10, -4 }, { 17316, 10, -4 }, { 6746, 10, -4 }, { 8196, 10, -4 }, { 1077, 10, -3 }, { 13609, 10, -4 }, { -10357, 10, -4 }, { -10191, 10, -4 }, { 14875, 10, -4 }, { 17593, 10, -4 }, { 9166, 10, -4 }, { 14031, 10, -4 }, { -15555, 10, -4 }, { -17429, 10, -4 }, { -18656, 10, -4 }, { -16511, 10, -4 }, { 17369, 10, -4 }, { 21996, 10, -4 }, { 1166, 10, -3 }, { 18433, 10, -4 }, { -29124, 10, -4 }, { -31135, 10, -4 }, { -32225, 10, -4 }, { -30217, 10, -4 }, { 15761, 10, -4 }, { 22415, 10, -4 }, { -37459, 10, -4 }, { -37528, 10, -4 }, { 29473, 10, -4 }, { 528, 10, -3 }, { 15194, 10, -4 }, { -246, 10, -3 }, { 428, 10, -4 }, { 17885, 10, -4 }, { 5779, 10, -4 }, { 1092, 10, -3 }, { -9234, 10, -4 }, { -12636, 10, -4 }, { -15245, 10, -4 }, { -11443, 10, -4 }, { 20552, 10, -4 }, { 25115, 10, -4 }, { 10355, 10, -4 }, { 18723, 10, -4 }, { -33204, 10, -4 }, { -36832, 10, -4 }, { -38732, 10, -4 }, { -35212, 10, -4 }, { 17687, 10, -4 }, { 25832, 10, -4 }, { -48028, 10, -4 }, { -48202, 10, -4 }, { 33058, 10, -4 }, { 28803, 10, -4 }, { 3658, 10, -3 }, { 2508, 10, -4 }, { -3024, 10, -4 }, { 7141, 10, -4 } }, z { { -6673, 10, -4 }, { 7689, 10, -4 }, { -13212, 10, -4 }, { 1606, 10, -3 }, { 447, 10, -3 }, { -3375, 10, -4 }, { 4751, 10, -4 }, { -2844, 10, -4 }, { -10213, 10, -4 }, { 8457, 10, -4 }, { 9, 10, -3 }, { 2619, 10, -4 }, { 18451, 10, -4 }, { -16653, 10, -4 }, { -22515, 10, -4 }, { 19727, 10, -4 }, { -6, 10, -2 }, { -2236, 10, -4 }, { 9108, 10, -4 }, { -5729, 10, -4 }, { 27469, 10, -4 }, { -24999, 10, -4 }, { -25217, 10, -4 }, { 20306, 10, -4 }, { -3301, 10, -4 }, { -1657, 10, -4 }, { 22799, 10, -4 }, { -19538, 10, -4 }, { -15609, 10, -4 }, { 9614, 10, -4 }, { -18686, 10, -4 }, { 21446, 10, -4 }, { 11453, 10, -4 }, { 10418, 10, -4 }, { -11086, 10, -4 }, { -8524, 10, -4 }, { 22738, 10, -4 }, { -21539, 10, -4 }, { -30135, 10, -4 }, { 2816, 10, -3 }, { 9214, 10, -4 }, { -11343, 10, -4 }, { 5553, 10, -4 }, { -1554, 10, -4 }, { 38126, 10, -4 }, { -35756, 10, -4 }, { -34796, 10, -4 }, { 29079, 10, -4 }, { 4194, 10, -4 }, { -1, 10, 0 }, { 2982, 10, -3 }, { -26038, 10, -4 }, { -17708, 10, -4 }, { 10061, 10, -4 }, { -16182, 10, -4 }, { -29566, 10, -4 }, { -15037, 10, -4 }, { 30308, 10, -4 }, { 14308, 10, -4 }, { 24456, 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 "00AE406400000001" }, { 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 { 1274912, 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 { 30449, 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 { "10190108 129 18047774855644410291", "10369192 42 17024332883842911868", "12422481 6 18040423379040155640", "12616971 3 17967524697288285944", "13583140 156 18335146427288849105", "13631057 29 18125998510589958671", "13726171 33 17917167094436672704", "14347329 18 16773529784283754761", "19319366 153 18335427845934956986", "23559900 14 17916589708972173646", "244849 19 16588853573546819447", "4073 2 17560810978355902980", "5252454 2 18412265047009920121", "5912855 24 18341053007758494115" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 65451, 10, -2 }, { 1447, 10, -2 }, { 459, 10, -2 }, { 275, 10, -2 }, { 5, 10, -2 }, { 459, 10, -2 }, { 5, 10, -2 }, { -1207, 10, -2 }, { 173, 10, -2 }, { -17, 10, -2 }, { -126, 10, -2 }, { 64, 10, -2 }, { -11, 10, -2 }, { -406, 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 { 1363997, 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 { 3703, 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, 25, 23, 119, 67, 131, 30, 86, 53, 39, 4, 97, 127, 112, 104, 105, 34, 113, 94, 3, 56, 100, 88, 132, 66, 47, 93, 36, 98, 134, 84, 16, 60, 80, 82, 35, 7, 50, 78, 109, 32, 102, 77, 125, 40, 116, 31, 27, 106, 124, 72, 57, 65, 135, 20, 87, 103, 51, 33, 52, 122, 90, 76, 28, 114, 45, 8, 74, 75, 111, 64, 38, 59, 24, 9, 85, 71, 126, 54, 2, 61, 19, 99, 13, 18, 95, 133, 21, 96, 62, 89, 121, 10, 43, 44, 120, 12, 15, 41, 70, 37, 11, 92, 118, 55, 107, 26, 115, 130, 117, 68, 17, 110, 108, 101, 5, 73, 58, 79, 69, 83, 46, 63, 128, 29, 22, 42, 6, 81, 49, 91, 129, 123, 48, 14 } } } } }, 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 { "50", "1 -0.2", "10 0.01", "11 0.08", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.2", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.28", "32 0.28", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "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 0.15", "5 0.17", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 0.17", "7 0.01", "8 0.01", "9 0.01" } }, { 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 { 9, 10, 0 } }, { 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 { "6", "1 3 acceptor", "1 4 acceptor", "6 10 16 18 24 26 30 rings", "6 7 11 13 19 21 27 rings", "6 8 12 14 20 22 28 rings", "6 9 15 17 23 25 29 rings" } } }, count { heavy-atom 32, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }