PC-Compounds ::= { { id { id cid 70178347 }, 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 }, element { cl, f, o, o, o, o, 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, 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, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 20, 21, 24, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31 }, aid2 { 32, 27, 11, 22, 15, 17, 19, 29, 22, 15, 22, 43, 23, 25, 49, 18, 26, 23, 26, 12, 13, 14, 33, 34, 35, 36, 37, 38, 39, 40, 41, 24, 42, 18, 21, 23, 19, 20, 20, 21, 44, 45, 46, 47, 48, 27, 28, 50, 30, 31, 51, 52, 53, 54, 32, 55, 32, 56 }, order { single, single, single, single, single, single, single, single, double, 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, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 15, above 4, top 7, bottom 24, below 42, 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 }, conformers { { x { { -89518, 10, -4 }, { -56816, 10, -4 }, { 58747, 10, -4 }, { 25249, 10, -4 }, { 133, 10, -3 }, { 52282, 10, -4 }, { 44328, 10, -4 }, { -34648, 10, -4 }, { 1558, 10, -4 }, { -22403, 10, 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}, { 8767, 10, -4 }, { 442, 10, -4 }, { -18801, 10, -4 }, { -194, 10, -2 }, { -18711, 10, -4 }, { -23862, 10, -4 }, { -13865, 10, -4 }, { -29534, 10, -4 }, { 17107, 10, -4 }, { 1653, 10, -4 }, { 15817, 10, -4 }, { -5416, 10, -4 }, { 22704, 10, -4 }, { 1896, 10, -4 }, { 1565, 10, -3 }, { -1716, 10, -4 }, { -5994, 10, -4 }, { 2887, 10, -3 }, { -2725, 10, -4 }, { -25066, 10, -4 }, { 113, 10, -3 }, { -9738, 10, -4 }, { 43882, 10, -4 }, { -2027, 10, -4 }, { -12893, 10, -4 }, { -9038, 10, -4 }, { -32407, 10, -4 }, { -26905, 10, -4 }, { -15966, 10, -4 }, { -21239, 10, -4 }, { -12271, 10, -4 }, { -4416, 10, -4 }, { -39114, 10, -4 }, { -30964, 10, -4 }, { -27576, 10, -4 }, { 11354, 10, -4 }, { 10864, 10, -4 }, { -3783, 10, -4 }, { 2127, 10, -3 }, { 35036, 10, -4 }, { 35358, 10, -4 }, { 25466, 10, -4 }, { 7433, 10, -4 }, { -35848, 10, -4 }, { -12731, 10, -4 }, { 54488, 10, -4 }, { 41841, 10, -4 }, { 41647, 10, -4 }, { 1042, 10, -4 }, { -18333, 10, -4 } }, z { { 1199, 10, -3 }, { -20608, 10, -4 }, { -6936, 10, -4 }, { -1277, 10, -4 }, { -508, 10, -3 }, { 14988, 10, -4 }, { -1655, 10, -4 }, { -5569, 10, -4 }, { 52, 10, -4 }, { -2423, 10, -4 }, { -3246, 10, -4 }, { -15952, 10, -4 }, { 6785, 10, -4 }, { 2915, 10, -4 }, { 6686, 10, -4 }, { -3127, 10, -4 }, { -1918, 10, -4 }, { -1204, 10, -4 }, { -3818, 10, -4 }, { -632, 10, -4 }, { -4428, 10, -4 }, { 3254, 10, -4 }, { -3644, 10, -4 }, { 12194, 10, -4 }, { -1417, 10, -4 }, { -625, 10, -4 }, { -9164, 10, -4 }, { 10475, 10, -4 }, { 6903, 10, -4 }, { -5017, 10, -4 }, { 14622, 10, -4 }, { 6876, 10, -4 }, { -13931, 10, -4 }, { -23351, 10, -4 }, { -20659, 10, -4 }, { 7775, 10, -4 }, { 16908, 10, -4 }, { 3505, 10, -4 }, { 3217, 10, -4 }, { -2979, 10, -4 }, { 13216, 10, -4 }, { 15229, 10, -4 }, { -11573, 10, -4 }, { 671, 10, -4 }, { -585, 10, -3 }, { 4064, 10, -4 }, { 18254, 10, -4 }, { 18352, 10, -4 }, { -12943, 10, -4 }, { 395, 10, -4 }, { 16759, 10, -4 }, { 4253, 10, -4 }, { 13738, 10, -4 }, { 11793, 10, -4 }, { -11155, 10, -4 }, { 23927, 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 "042ED62B00000001" }, { 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 { 1187622, 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 { 55996, 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 { "10076449 9 18334583429890015406", "10692045 39 18202567280319104491", "11456790 92 18272101513295071017", "117089 54 18051415068304311414", "11828532 37 18334304196939766634", "12166972 35 17822015319498661572", "13533116 47 18130784590527584728", 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18409728460842411706", "34797466 226 12973881486165987370", "484989 97 18335980883273053700", "59755656 215 18334009454655805710", "6138700 20 18408602535154617775", "9896288 288 17914059698589160881", "9962374 69 18271513295632418950" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60974, 10, -2 }, { 2337, 10, -2 }, { 373, 10, -2 }, { 119, 10, -2 }, { 931, 10, -2 }, { 346, 10, -2 }, { 3, 10, -2 }, { -1845, 10, -2 }, { -316, 10, -2 }, { -517, 10, -2 }, { -38, 10, -2 }, { 57, 10, -2 }, { -9, 10, -2 }, { 237, 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 { 1296312, 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 { 342, 10, 0 } } } } }, 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 { 1, 20, 274, 57, 66, 249, 161, 251, 244, 83, 151, 269, 204, 160, 182, 22, 92, 50, 144, 75, 146, 185, 157, 219, 140, 255, 266, 45, 76, 246, 268, 81, 133, 277, 8, 264, 27, 79, 95, 250, 18, 104, 115, 110, 243, 85, 168, 52, 240, 158, 97, 166, 164, 201, 132, 122, 100, 13, 175, 194, 112, 275, 141, 231, 103, 127, 89, 195, 173, 73, 128, 209, 88, 14, 167, 193, 26, 189, 238, 111, 248, 206, 117, 35, 242, 152, 148, 32, 84, 25, 184, 28, 207, 55, 6, 214, 90, 260, 263, 227, 23, 30, 221, 137, 265, 155, 106, 257, 232, 188, 126, 17, 198, 114, 94, 78, 125, 236, 31, 123, 143, 183, 247, 118, 99, 226, 65, 69, 234, 107, 237, 86, 145, 72, 177, 82, 67, 64, 134, 205, 129, 172, 252, 218, 56, 217, 12, 174, 229, 91, 225, 267, 159, 220, 29, 77, 7, 224, 259, 11, 156, 154, 187, 16, 147, 36, 5, 10, 169, 39, 262, 258, 272, 149, 171, 71, 139, 135, 178, 33, 190, 59, 4, 271, 254, 93, 102, 211, 239, 60, 46, 203, 40, 213, 230, 233, 68, 153, 120, 142, 192, 124, 253, 215, 63, 74, 119, 101, 116, 216, 176, 245, 223, 51, 2, 34, 261, 273, 270, 96, 49, 109, 105, 136, 3, 98, 197, 170, 44, 37, 58, 228, 80, 179, 47, 186, 212, 61, 53, 191, 43, 21, 222, 24, 202, 200, 130, 208, 256, 48, 196, 131, 163, 210, 54, 138, 241, 42, 121, 62, 199, 41, 108, 181, 38, 165, 113, 162, 87, 235, 276, 180, 70, 9, 15, 19, 150 } } } } }, 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 { "35", "1 -0.18", "10 -0.62", "11 0.28", "15 0.58", "17 0.08", "18 0.31", "19 0.08", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.78", "23 0.41", "25 0.1", "26 0.47", "27 0.19", "28 -0.15", "29 0.28", "3 -0.43", "30 -0.15", "31 -0.15", "32 0.18", "4 -0.36", "43 0.37", "44 0.15", "45 0.15", "49 0.4", "5 -0.36", "50 0.15", "51 0.15", "55 0.15", "56 0.15", "6 -0.57", "7 -0.73", "8 -0.6", "9 -0.62" } }, { 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 { "11", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "3 8 10 23 cation", "3 9 10 26 cation", "4 11 12 13 14 hydrophobe", "6 16 17 18 19 20 21 rings", "6 25 27 28 30 31 32 rings", "6 9 10 16 18 23 26 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 6 } } }