PC-Compounds ::= { { id { id cid 53347992 }, 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 }, element { f, o, o, n, n, n, 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, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32 }, aid2 { 30, 22, 23, 10, 19, 23, 13, 22, 54, 7, 8, 25, 26, 9, 26, 11, 12, 33, 14, 34, 35, 15, 36, 37, 17, 18, 38, 16, 39, 40, 16, 41, 42, 43, 44, 20, 45, 46, 21, 47, 48, 22, 24, 49, 21, 50, 51, 52, 53, 25, 55, 56, 57, 58, 59, 27, 28, 29, 30, 60, 31, 61, 32, 32, 62, 63 }, order { single, double, double, single, 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, 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, double, single, double, single, single, single } }, stereo { tetrahedral { center 19, above 4, top 22, bottom 24, below 49, 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, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -61741, 10, -4 }, { 46507, 10, -4 }, { 6176, 10, -4 }, { 23597, 10, -4 }, { 25882, 10, -4 }, { -14081, 10, -4 }, { -2282, 10, -3 }, { -18805, 10, -4 }, { -31525, 10, -4 }, { 33555, 10, -4 }, { 30842, 10, -4 }, { 34102, 10, -4 }, { 29292, 10, -4 }, { 40932, 10, -4 }, { 442, 10, -2 }, { 41488, 10, -4 }, { 25744, 10, -4 }, { 20989, 10, -4 }, { 28637, 10, -4 }, { 10839, 10, -4 }, { 788, 10, -3 }, { 34903, 10, -4 }, { 10084, 10, -4 }, { 38729, 10, -4 }, { 244, 10, -4 }, { -33608, 10, -4 }, { -4631, 10, -3 }, { -47874, 10, -4 }, { -5711, 10, -3 }, { -60237, 10, -4 }, { -69474, 10, -4 }, { -71037, 10, -4 }, { 43496, 10, -4 }, { 31371, 10, -4 }, { 20843, 10, -4 }, { 24425, 10, -4 }, { 36843, 10, -4 }, { 39993, 10, -4 }, { 50877, 10, -4 }, { 38311, 10, -4 }, { 43875, 10, -4 }, { 54329, 10, -4 }, { 49293, 10, -4 }, { 31969, 10, -4 }, { 27984, 10, -4 }, { 31296, 10, -4 }, { 26053, 10, -4 }, { 19309, 10, -4 }, { 20541, 10, -4 }, { 8213, 10, -4 }, { 4935, 10, -4 }, { 141, 10, -4 }, { 4172, 10, -4 }, { 16339, 10, -4 }, { 48033, 10, -4 }, { 41529, 10, -4 }, { 34448, 10, -4 }, { 2333, 10, -4 }, { 357, 10, -4 }, { -39683, 10, -4 }, { -56201, 10, -4 }, { -77886, 10, -4 }, { -80661, 10, -4 } }, y { { -24326, 10, -4 }, { -15157, 10, -4 }, { 19523, 10, -4 }, { 9119, 10, -4 }, { -18775, 10, -4 }, { 10826, 10, -4 }, { 211, 10, -3 }, { 23109, 10, -4 }, { 22628, 10, -4 }, { 13903, 10, -4 }, { 8472, 10, -4 }, { 29203, 10, -4 }, { -31151, 10, -4 }, { 13805, 10, -4 }, { 34499, 10, -4 }, { 29055, 10, -4 }, { -43233, 10, -4 }, { -33382, 10, -4 }, { 719, 10, -4 }, { -45426, 10, -4 }, { -39473, 10, -4 }, { -11723, 10, -4 }, { 12504, 10, -4 }, { 8223, 10, -4 }, { 7039, 10, -4 }, { 996, 10, -3 }, { 5586, 10, -4 }, { -7499, 10, -4 }, { 14411, 10, -4 }, { -11761, 10, -4 }, { 10149, 10, -4 }, { -2936, 10, -4 }, { 10272, 10, -4 }, { -2456, 10, -4 }, { 11009, 10, -4 }, { 33767, 10, -4 }, { 32792, 10, -4 }, { -31012, 10, -4 }, { 978, 10, -3 }, { 10268, 10, -4 }, { 45452, 10, -4 }, { 31663, 10, -4 }, { 32503, 10, -4 }, { 3307, 10, -3 }, { -41871, 10, -4 }, { -52017, 10, -4 }, { -40612, 10, -4 }, { -24255, 10, -4 }, { -2648, 10, -4 }, { -56039, 10, -4 }, { -40214, 10, -4 }, { -31758, 10, -4 }, { -4705, 10, -3 }, { -15392, 10, -4 }, { 1064, 10, -3 }, { 2187, 10, -4 }, { 17602, 10, -4 }, { 1108, 10, -3 }, { -3897, 10, -4 }, { -14646, 10, -4 }, { 24666, 10, -4 }, { 17016, 10, -4 }, { -6256, 10, -4 } }, z { { 12541, 10, -4 }, { -1346, 10, -3 }, { 4675, 10, -4 }, { -655, 10, -3 }, { -3462, 10, -4 }, { -12077, 10, -4 }, { -6849, 10, -4 }, { -14614, 10, -4 }, { -10849, 10, -4 }, { 2732, 10, -4 }, { 16782, 10, -4 }, { 2682, 10, -4 }, { 311, 10, -3 }, { 26921, 10, -4 }, { 12832, 10, -4 }, { 26828, 10, -4 }, { -5462, 10, -4 }, { 15694, 10, -4 }, { -17459, 10, -4 }, { -3021, 10, -4 }, { 10747, 10, -4 }, { -11303, 10, -4 }, { -4696, 10, -4 }, { -26011, 10, -4 }, { -14933, 10, -4 }, { -6261, 10, -4 }, { -1277, 10, -4 }, { 3296, 10, -4 }, { -995, 10, -4 }, { 8151, 10, -4 }, { 3857, 10, -4 }, { 8433, 10, -4 }, { -111, 10, -4 }, { 16834, 10, -4 }, { 20421, 10, -4 }, { 4961, 10, -4 }, { -7315, 10, -4 }, { 5443, 10, -4 }, { 24628, 10, -4 }, { 36957, 10, -4 }, { 13002, 10, -4 }, { 9715, 10, -4 }, { 33704, 10, -4 }, { 30518, 10, -4 }, { -1609, 10, -3 }, { -1945, 10, -4 }, { 22208, 10, -4 }, { 21496, 10, -4 }, { -23973, 10, -4 }, { -3536, 10, -4 }, { -10649, 10, -4 }, { 9884, 10, -4 }, { 17726, 10, -4 }, { -2681, 10, -4 }, { -20781, 10, -4 }, { -34723, 10, -4 }, { -29716, 10, -4 }, { -24885, 10, -4 }, { -15045, 10, -4 }, { 3227, 10, -4 }, { -4489, 10, -4 }, { 4078, 10, -4 }, { 12213, 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 "032E069800000001" }, { 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 { 631812, 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 { 40597, 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 { "10169797 241 18334864900282427522", "11070050 100 18129368444998962608", "11443803 9 17387711611837227004", "12596602 18 17703515484502002267", "12925494 130 18049717426640276069", "13150687 139 17460627864294776838", "13533116 47 18338240358598900421", "13583140 156 18196356048844643717", "14863182 85 18260544520235961406", "15347590 135 18201438151018946769", "17909252 39 18337956662464871139", "18681886 176 17968388930776464484", "19301679 30 17967820419214700041", "1979834 28 18333732433601956769", "21716022 299 17977973206221611006", "23559900 14 18115025178375632141", "3117164 225 17980483356797652361", "3178227 256 18342449332291802376", "437795 51 18272937137605136420", "5104073 3 18272092652503751697", "5776283 40 18191045563145197268", "653340 110 18052252100782882518", "7399639 24 18335411383262404029", "86090 222 18334866008220153994" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60965, 10, -2 }, { 1518, 10, -2 }, { 532, 10, -2 }, { 213, 10, -2 }, { 3363, 10, -2 }, { 628, 10, -2 }, { 35, 10, -2 }, { -386, 10, -2 }, { 477, 10, -2 }, { -714, 10, -2 }, { 183, 10, -2 }, { -321, 10, -2 }, { -101, 10, -2 }, { 335, 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 { 1286226, 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 { 3436, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 102, 222, 48, 86, 112, 23, 61, 124, 169, 152, 143, 22, 153, 31, 255, 150, 186, 159, 234, 179, 32, 114, 72, 94, 18, 185, 37, 21, 251, 163, 235, 118, 183, 93, 38, 175, 125, 231, 204, 101, 133, 219, 130, 92, 53, 144, 209, 161, 49, 191, 256, 140, 240, 246, 243, 96, 40, 132, 11, 87, 91, 41, 7, 134, 138, 105, 66, 59, 180, 229, 120, 202, 78, 115, 250, 69, 104, 9, 33, 148, 244, 117, 4, 208, 173, 113, 160, 121, 12, 19, 200, 126, 60, 108, 42, 218, 106, 50, 171, 245, 188, 147, 221, 27, 141, 79, 36, 203, 68, 181, 30, 74, 253, 146, 128, 26, 43, 24, 177, 46, 100, 95, 13, 137, 8, 174, 158, 85, 131, 195, 97, 52, 214, 168, 84, 70, 75, 88, 228, 90, 249, 111, 157, 58, 44, 67, 239, 217, 71, 178, 80, 227, 3, 83, 135, 216, 247, 54, 89, 257, 145, 99, 107, 25, 205, 165, 139, 51, 167, 206, 193, 248, 57, 76, 172, 116, 196, 162, 237, 129, 110, 207, 212, 233, 190, 81, 224, 77, 136, 56, 225, 194, 2, 223, 16, 184, 103, 241, 45, 39, 6, 252, 201, 156, 62, 98, 5, 82, 164, 176, 35, 254, 242, 65, 17, 189, 166, 142, 238, 15, 123, 213, 155, 215, 236, 151, 64, 187, 230, 28, 232, 198, 73, 55, 14, 170, 29, 122, 20, 210, 63, 47, 182, 127, 226, 197, 220, 10, 211, 109, 192, 154, 149, 119, 34, 199 } } } } }, 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 { "27", "1 -0.19", "10 0.3", "13 0.3", "19 0.36", "2 -0.57", "22 0.57", "23 0.57", "25 0.32", "26 0.46", "27 0.05", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.19", "31 -0.15", "32 -0.15", "4 -0.66", "5 -0.73", "54 0.37", "6 0.58", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.71", "8 -0.42", "9 -0.23" } }, { 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 { 112, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "3 7 9 26 cation", "5 13 17 18 20 21 rings", "5 6 7 8 9 26 rings", "6 10 11 12 14 15 16 rings", "6 27 28 29 30 31 32 rings" } } }, count { heavy-atom 32, 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 } } }