PC-Compounds ::= { { id { id cid 70711484 }, 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 }, element { o, 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, 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, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 15, 46, 9, 12, 16, 10, 13, 39, 9, 17, 11, 17, 19, 27, 8, 9, 11, 10, 29, 30, 31, 32, 13, 14, 33, 34, 35, 36, 15, 37, 38, 18, 40, 41, 42, 43, 19, 20, 21, 24, 22, 44, 23, 45, 25, 47, 25, 48, 26, 49, 50, 28, 51, 28, 52, 53 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 15, above 1, top 14, bottom 18, below 40, 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 }, conformers { { x { { -31465, 10, -4 }, { -12499, 10, -4 }, { -529, 10, -4 }, { 8102, 10, -4 }, { 20061, 10, -4 }, { 38857, 10, -4 }, { -784, 10, -4 }, { -11677, 10, -4 }, { -1355, 10, -4 }, { -7281, 10, -4 }, { 10249, 10, -4 }, { -25847, 10, -4 }, { 11971, 10, -4 }, { -32324, 10, -4 }, { -24839, 10, -4 }, { -10599, 10, -4 }, { 18374, 10, -4 }, { -24122, 10, -4 }, { 28686, 10, -4 }, { -13262, 10, -4 }, { -3432, 10, -3 }, { -12601, 10, -4 }, { -3366, 10, -3 }, { 27899, 10, -4 }, { -22801, 10, -4 }, { 38215, 10, -4 }, { 48701, 10, -4 }, { 48851, 10, -4 }, { -14918, 10, -4 }, { -20248, 10, -4 }, { -16035, 10, -4 }, { -618, 10, -4 }, { -31995, 10, -4 }, { -25937, 10, -4 }, { 16105, 10, -4 }, { 19301, 10, -4 }, { -42825, 10, -4 }, { -33031, 10, -4 }, { -6659, 10, -4 }, { -14694, 10, -4 }, { -19798, 10, -4 }, { -7397, 10, -4 }, { -2967, 10, -4 }, { -5251, 10, -4 }, { -43075, 10, -4 }, { -31386, 10, -4 }, { -4143, 10, -4 }, { -41625, 10, -4 }, { 19667, 10, -4 }, { -22293, 10, -4 }, { 37969, 10, -4 }, { 56763, 10, -4 }, { 57, 10, -1 } }, y { { -29096, 10, -4 }, { 9266, 10, -4 }, { 42711, 10, -4 }, { 1421, 10, -4 }, { 14, 10, -1 }, { -4107, 10, -4 }, { 22349, 10, -4 }, { 32636, 10, -4 }, { 11031, 10, -4 }, { 4562, 10, -3 }, { 23303, 10, -4 }, { 8413, 10, -4 }, { 35409, 10, -4 }, { -4959, 10, -4 }, { -17333, 10, -4 }, { 8227, 10, -4 }, { 3516, 10, -4 }, { -18108, 10, -4 }, { -6527, 10, -4 }, { -24332, 10, -4 }, { -12598, 10, -4 }, { -25048, 10, -4 }, { -13314, 10, -4 }, { -17709, 10, -4 }, { -19538, 10, -4 }, { -27005, 10, -4 }, { -13364, 10, -4 }, { -24866, 10, -4 }, { 35091, 10, -4 }, { 2879, 10, -3 }, { 51929, 10, -4 }, { 5138, 10, -3 }, { 16532, 10, -4 }, { 9527, 10, -4 }, { 32301, 10, -4 }, { 42121, 10, -4 }, { -4992, 10, -4 }, { -5893, 10, -4 }, { 37036, 10, -4 }, { -1754, 10, -3 }, { 10532, 10, -4 }, { -1881, 10, -4 }, { 15297, 10, -4 }, { -28659, 10, -4 }, { -7878, 10, -4 }, { -28813, 10, -4 }, { -2989, 10, -3 }, { -9073, 10, -4 }, { -19532, 10, -4 }, { -20102, 10, -4 }, { -35904, 10, -4 }, { -11228, 10, -4 }, { -31978, 10, -4 } }, z { { -16657, 10, -4 }, { -19174, 10, -4 }, { 1698, 10, -3 }, { -10665, 10, -4 }, { 6055, 10, -4 }, { 6525, 10, -4 }, { -2664, 10, -4 }, { -251, 10, -3 }, { -10611, 10, -4 }, { 4318, 10, -4 }, { 5752, 10, -4 }, { -13667, 10, -4 }, { 14566, 10, -4 }, { -17208, 10, -4 }, { -11952, 10, -4 }, { -33474, 10, -4 }, { -223, 10, -3 }, { 3121, 10, -4 }, { -2044, 10, -4 }, { 9277, 10, -4 }, { 10878, 10, -4 }, { 23193, 10, -4 }, { 24792, 10, -4 }, { -1019, 10, -3 }, { 3095, 10, -3 }, { -9493, 10, -4 }, { 6928, 10, -4 }, { -795, 10, -4 }, { -12685, 10, -4 }, { 3116, 10, -4 }, { 6214, 10, -4 }, { -2229, 10, -4 }, { -17737, 10, -4 }, { -2796, 10, -4 }, { 24227, 10, -4 }, { 9933, 10, -4 }, { -14052, 10, -4 }, { -28133, 10, -4 }, { 22837, 10, -4 }, { -16093, 10, -4 }, { -38953, 10, -4 }, { -36203, 10, -4 }, { -36916, 10, -4 }, { 3343, 10, -4 }, { 6564, 10, -4 }, { -26377, 10, -4 }, { 27985, 10, -4 }, { 30838, 10, -4 }, { -1702, 10, -3 }, { 41784, 10, -4 }, { -1571, 10, -3 }, { 13868, 10, -4 }, { -85, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436F8BC00000005" }, { 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 { 928535, 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 { 55985, 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 { "1100329 8 16895393889318922578", "11578080 2 15190156074414711657", "11582403 64 16028367844953487501", "11640471 11 16912589615874879771", "12156800 1 17112191344476747679", "12160290 23 18050304582353651324", "12553582 1 18341626940032579006", "12655364 131 17197109157779982080", "12712778 12 17605528051769604274", "12788726 201 18266168431827825096", "131258 38 17755337730518906443", "13135754 10 17757028560090067434", "14022347 108 16734092613441722759", "14251740 79 17970902259358928726", "14844126 61 18054773010641683278", "17974551 9 17974885983517931113", "19315092 285 16555621023638836471", "1979834 28 16529783776324470235", "20101258 96 18201438026712840072", "20600515 1 17024846368183451940", "21049683 118 17332498208865269344", "238918 7 17405748820369105889", "3027735 51 18042969761512174466", "3380486 145 18339356491497359146", "35225 105 17766588783528165905", "4073 2 17981322289013537350", "445580 42 18189056391464076738", "484985 159 17897177818356817714", "550186 83 16247810398354288345", "59755656 520 17540266350224494498", "70634741 139 17676494926442209178" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54545, 10, -2 }, { 706, 10, -2 }, { 528, 10, -2 }, { 269, 10, -2 }, { 876, 10, -2 }, { 55, 10, -1 }, { -12, 10, -2 }, { -781, 10, -2 }, { 19, 10, -2 }, { -139, 10, -2 }, { 268, 10, -2 }, { -28, 10, -1 }, { -76, 10, -2 }, { 165, 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 { 1180364, 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 { 294, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 5, 44, 98, 109, 155, 143, 104, 127, 124, 178, 230, 237, 251, 148, 187, 227, 144, 150, 129, 217, 77, 207, 271, 263, 234, 270, 46, 276, 52, 164, 55, 114, 215, 268, 190, 57, 259, 73, 35, 145, 265, 241, 56, 257, 97, 175, 229, 203, 108, 232, 196, 176, 250, 256, 106, 72, 186, 225, 275, 49, 135, 195, 63, 92, 204, 132, 279, 193, 239, 249, 274, 208, 160, 158, 218, 156, 88, 112, 163, 30, 248, 277, 45, 67, 12, 188, 260, 283, 171, 138, 120, 216, 221, 183, 258, 123, 166, 278, 280, 75, 111, 197, 74, 105, 101, 38, 90, 179, 21, 194, 117, 167, 264, 43, 235, 2, 121, 122, 281, 243, 206, 130, 199, 255, 23, 134, 266, 27, 110, 17, 273, 128, 20, 24, 165, 240, 115, 169, 34, 252, 202, 100, 200, 224, 80, 211, 139, 33, 133, 223, 267, 162, 87, 191, 83, 60, 79, 254, 96, 142, 81, 71, 236, 272, 54, 76, 180, 50, 65, 189, 261, 107, 136, 262, 70, 99, 66, 238, 210, 8, 137, 84, 58, 231, 172, 48, 233, 149, 170, 51, 226, 282, 29, 68, 14, 62, 198, 36, 151, 32, 147, 25, 126, 64, 152, 41, 182, 192, 18, 26, 39, 78, 102, 116, 119, 10, 7, 140, 22, 213, 85, 69, 37, 159, 168, 13, 125, 222, 95, 284, 82, 31, 4, 246, 201, 153, 212, 209, 19, 174, 9, 244, 94, 53, 3, 118, 173, 245, 131, 103, 28, 61, 16, 157, 184, 11, 89, 228, 219, 177, 42, 91, 269, 93, 6, 113, 220, 40, 242, 15, 1, 141, 86, 253, 154, 205, 161, 181, 47, 247, 185, 146, 59, 214 } } } } }, 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 { "38", "1 -0.68", "10 0.27", "11 0.17", "12 0.37", "13 0.41", "15 0.42", "16 0.37", "17 0.62", "18 -0.14", "19 0.31", "2 -0.84", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.16", "28 -0.15", "3 -0.9", "39 0.36", "4 -0.62", "44 0.15", "45 0.15", "46 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.62", "7 -0.14", "8 0.14", "9 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 { 68, 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 3 cation", "1 3 donor", "1 6 acceptor", "3 2 4 9 cation", "3 4 5 17 cation", "6 18 20 21 22 23 25 rings", "6 3 7 8 10 11 13 rings", "6 4 5 7 9 11 17 rings", "6 6 19 24 26 27 28 rings" } } }, count { heavy-atom 28, 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 1 } } }