PC-Compounds ::= { { id { id cid 53316300 }, 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, 67, 68 }, element { f, f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 35, 35, 35, 36, 36, 37, 37, 38 }, aid2 { 34, 34, 34, 19, 35, 19, 12, 13, 15, 9, 13, 13, 20, 49, 10, 11, 39, 14, 40, 41, 12, 19, 16, 18, 42, 43, 17, 44, 45, 46, 47, 48, 21, 22, 23, 24, 25, 50, 51, 26, 52, 27, 53, 29, 54, 30, 55, 32, 33, 28, 34, 28, 56, 57, 31, 58, 31, 59, 60, 36, 61, 37, 62, 63, 64, 65, 38, 66, 38, 67, 68 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 11, below 39, 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, 64, 65, 66, 67, 68 }, conformers { { x { { 19128, 10, -4 }, { 9082, 10, -4 }, { 19635, 10, -4 }, { 37508, 10, -4 }, { 27818, 10, -4 }, { -4617, 10, -4 }, { -3405, 10, -4 }, { -22745, 10, -4 }, { 10465, 10, -4 }, { 19494, 10, -4 }, { 14711, 10, -4 }, { 7329, 10, -4 }, { -9801, 10, -4 }, { 18771, 10, -4 }, { -11709, 10, -4 }, { 109, 10, -2 }, { -12345, 10, -4 }, { 27515, 10, -4 }, { 27299, 10, -4 }, { -29214, 10, -4 }, { -577, 10, -4 }, { -24709, 10, -4 }, { 22313, 10, -4 }, { 40809, 10, -4 }, { -43333, 10, -4 }, { -1168, 10, -4 }, { -25299, 10, -4 }, { -13529, 10, -4 }, { 30406, 10, -4 }, { 48903, 10, -4 }, { 43701, 10, -4 }, { -46054, 10, -4 }, { -53711, 10, -4 }, { 11414, 10, -4 }, { 5051, 10, -3 }, { -59154, 10, -4 }, { -6681, 10, -3 }, { -69532, 10, -4 }, { 11199, 10, -4 }, { 29853, 10, -4 }, { 16302, 10, -4 }, { 21956, 10, -4 }, { 8528, 10, -4 }, { -21681, 10, -4 }, { -6981, 10, -4 }, { 2475, 10, -4 }, { 19289, 10, -4 }, { 13844, 10, -4 }, { -28684, 10, -4 }, { -2935, 10, -3 }, { -23753, 10, -4 }, { 9093, 10, -4 }, { -33974, 10, -4 }, { 11973, 10, -4 }, { 4498, 10, -3 }, { -34926, 10, -4 }, { -1421, 10, -3 }, { 26356, 10, -4 }, { 59256, 10, -4 }, { 50003, 10, -4 }, { -3805, 10, -3 }, { -51716, 10, -4 }, { 52784, 10, -4 }, { 51095, 10, -4 }, { 57827, 10, -4 }, { -6127, 10, -3 }, { -74891, 10, -4 }, { -79731, 10, -4 } }, y { { 2943, 10, -3 }, { 46732, 10, -4 }, { 32772, 10, -4 }, { -2687, 10, -3 }, { -47889, 10, -4 }, { -17018, 10, -4 }, { -2044, 10, -3 }, { -12135, 10, -4 }, { -25146, 10, -4 }, { -14609, 10, -4 }, { -2821, 10, -3 }, { -2422, 10, -3 }, { -16646, 10, -4 }, { -1386, 10, -4 }, { -10395, 10, -4 }, { -27504, 10, -4 }, { 4452, 10, -4 }, { 9091, 10, -4 }, { -35737, 10, -4 }, { -1153, 10, -3 }, { 11801, 10, -4 }, { 10875, 10, -4 }, { 17417, 10, -4 }, { 10461, 10, -4 }, { -6586, 10, -4 }, { 25574, 10, -4 }, { 24648, 10, -4 }, { 31997, 10, -4 }, { 27114, 10, -4 }, { 20158, 10, -4 }, { 28485, 10, -4 }, { 7077, 10, -4 }, { -15663, 10, -4 }, { 33436, 10, -4 }, { -32701, 10, -4 }, { 11662, 10, -4 }, { -11079, 10, -4 }, { 2584, 10, -4 }, { -34414, 10, -4 }, { -18168, 10, -4 }, { -13027, 10, -4 }, { -2541, 10, -4 }, { 2493, 10, -4 }, { -14809, 10, -4 }, { -11777, 10, -4 }, { -32282, 10, -4 }, { -34493, 10, -4 }, { -18458, 10, -4 }, { -11156, 10, -4 }, { -21411, 10, -4 }, { -4869, 10, -4 }, { 6887, 10, -4 }, { 5316, 10, -4 }, { 16438, 10, -4 }, { 4022, 10, -4 }, { 29646, 10, -4 }, { 42713, 10, -4 }, { 33597, 10, -4 }, { 21223, 10, -4 }, { 36034, 10, -4 }, { 14251, 10, -4 }, { -2633, 10, -3 }, { -38954, 10, -4 }, { -38539, 10, -4 }, { -24593, 10, -4 }, { 22301, 10, -4 }, { -18146, 10, -4 }, { 6153, 10, -4 } }, z { { -4952, 10, -4 }, { -13469, 10, -4 }, { -26375, 10, -4 }, { -5689, 10, -4 }, { -5176, 10, -4 }, { -11802, 10, -4 }, { 11992, 10, -4 }, { 2692, 10, -4 }, { 10635, 10, -4 }, { 17082, 10, -4 }, { -3529, 10, -4 }, { -14114, 10, -4 }, { 1295, 10, -4 }, { 9504, 10, -4 }, { -22853, 10, -4 }, { -28431, 10, -4 }, { -20562, 10, -4 }, { 15903, 10, -4 }, { -4887, 10, -4 }, { 15388, 10, -4 }, { -19142, 10, -4 }, { -19855, 10, -4 }, { 25812, 10, -4 }, { 11914, 10, -4 }, { 13881, 10, -4 }, { -17014, 10, -4 }, { -17728, 10, -4 }, { -16307, 10, -4 }, { 31732, 10, -4 }, { 17833, 10, -4 }, { 27742, 10, -4 }, { 14591, 10, -4 }, { 11771, 10, -4 }, { -15488, 10, -4 }, { -7048, 10, -4 }, { 13195, 10, -4 }, { 10374, 10, -4 }, { 11086, 10, -4 }, { 16467, 10, -4 }, { 17653, 10, -4 }, { 27475, 10, -4 }, { -913, 10, -4 }, { 9184, 10, -4 }, { -2406, 10, -3 }, { -32625, 10, -4 }, { -33544, 10, -4 }, { -29175, 10, -4 }, { -3385, 10, -3 }, { -5456, 10, -4 }, { 20165, 10, -4 }, { 2219, 10, -3 }, { -19832, 10, -4 }, { -21013, 10, -4 }, { 29011, 10, -4 }, { 4216, 10, -4 }, { -17182, 10, -4 }, { -14654, 10, -4 }, { 39447, 10, -4 }, { 14729, 10, -4 }, { 3235, 10, -3 }, { 16199, 10, -4 }, { 11176, 10, -4 }, { 1638, 10, -4 }, { -16284, 10, -4 }, { -7546, 10, -4 }, { 13736, 10, -4 }, { 8725, 10, -4 }, { 9993, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D8ACC00000013" }, { 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 { 1026773, 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 { 35522, 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 { "10985338 15 16341209608642439779", "11445158 3 17703503277440595351", "11763715 3 16256716799443415114", "12156800 1 13554607420077698040", "12422481 6 18187637050912724785", "12633257 1 17532082972614368873", "13512321 179 17912392856589539481", "14400156 96 18340216258403763001", "15420108 30 17757841395740952317", "22121540 332 18271812302101648876", "23419403 2 18268990895113712231", "23559900 14 18261971673834998443", "27425 322 17201353216279846673", "3493558 16 18272663332997087371", "4112364 45 17274551915168266601", "469060 322 17754424031923573667", "56638632 10 18056180609075072273", "6669772 16 16701753764070120925" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 73352, 10, -2 }, { 1116, 10, -2 }, { 567, 10, -2 }, { 328, 10, -2 }, { 1641, 10, -2 }, { 27, 10, -2 }, { -53, 10, -2 }, { -1, 10, -2 }, { 97, 10, -1 }, { -779, 10, -2 }, { -221, 10, -2 }, { -92, 10, -2 }, { -247, 10, -2 }, { 359, 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 { 1579174, 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 { 4041, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 19, 216, 153, 10, 208, 105, 79, 137, 251, 213, 112, 156, 218, 94, 200, 44, 65, 21, 55, 43, 256, 239, 81, 69, 185, 165, 207, 64, 246, 150, 232, 15, 159, 50, 12, 121, 194, 131, 126, 75, 111, 177, 173, 250, 166, 237, 155, 161, 141, 91, 252, 42, 80, 219, 235, 14, 38, 40, 212, 255, 146, 170, 53, 77, 157, 18, 76, 247, 245, 6, 28, 133, 17, 56, 39, 84, 48, 108, 220, 115, 134, 231, 180, 158, 205, 242, 138, 103, 72, 97, 109, 204, 172, 187, 226, 171, 198, 59, 240, 160, 78, 29, 140, 16, 106, 229, 248, 47, 128, 147, 11, 2, 199, 27, 241, 88, 152, 244, 182, 169, 62, 142, 116, 127, 167, 110, 206, 210, 23, 22, 67, 215, 51, 32, 221, 120, 117, 234, 222, 227, 233, 114, 90, 83, 184, 1, 190, 49, 243, 82, 101, 214, 70, 176, 132, 135, 5, 100, 195, 93, 192, 9, 130, 230, 125, 73, 183, 224, 30, 129, 175, 3, 34, 54, 74, 154, 186, 63, 181, 197, 25, 85, 196, 35, 145, 26, 37, 4, 254, 66, 31, 168, 89, 238, 86, 61, 102, 179, 99, 36, 188, 211, 33, 148, 225, 164, 123, 57, 52, 209, 46, 253, 13, 136, 236, 143, 149, 191, 124, 201, 20, 118, 162, 144, 7, 96, 223, 249, 8, 174, 45, 139, 58, 119, 41, 189, 217, 71, 24, 107, 163, 178, 68, 60, 95, 87, 228, 151, 202, 104, 193, 113, 122, 203, 98, 92 } } } } }, 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 { "52", "1 -0.34", "11 -0.12", "12 -0.04", "13 0.55", "14 0.14", "15 0.51", "16 0.14", "17 -0.14", "18 -0.14", "19 0.71", "2 -0.34", "20 0.51", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 1.16", "35 0.28", "36 -0.15", "37 -0.15", "38 -0.15", "4 -0.43", "49 0.4", "5 -0.57", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.52", "60 0.15", "61 0.15", "62 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.7", "8 -0.82", "9 0.38" } }, { 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 { 114, 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 { "7", "1 5 acceptor", "1 8 donor", "4 6 7 8 13 cation", "6 17 21 22 26 27 28 rings", "6 18 23 24 29 30 31 rings", "6 25 32 33 36 37 38 rings", "6 6 7 9 11 12 13 rings" } } }, count { heavy-atom 38, 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 } } }