PC-Compounds ::= { { id { id cid 51625639 }, 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, 69, 70 }, element { 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 25, 33, 27, 34, 9, 10, 11, 12, 13, 17, 7, 14, 15, 8, 15, 8, 15, 16, 35, 12, 36, 37, 13, 38, 39, 40, 41, 42, 43, 18, 19, 20, 21, 23, 22, 44, 45, 24, 46, 47, 48, 49, 50, 51, 52, 53, 25, 54, 28, 29, 26, 55, 56, 57, 58, 27, 27, 59, 30, 60, 31, 61, 32, 62, 32, 63, 64, 65, 66, 67, 68, 69, 70 }, order { single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 15, bottom 16, below 35, parity clockwise, 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, 69, 70 }, conformers { { x { { -38808, 10, -4 }, { -48983, 10, -4 }, { 1854, 10, -4 }, { 30722, 10, -4 }, { -17751, 10, -4 }, { -20774, 10, -4 }, { -22995, 10, -4 }, { -24821, 10, -4 }, { -10795, 10, -4 }, { 9744, 10, -4 }, { 9558, 10, -4 }, { 23013, 10, -4 }, { 22834, 10, -4 }, { -14383, 10, -4 }, { -16435, 10, -4 }, { -21023, 10, -4 }, { 4336, 10, -3 }, { 871, 10, -4 }, { -17882, 10, -4 }, { -22316, 10, -4 }, { -25303, 10, -4 }, { 53535, 10, -4 }, { -26132, 10, -4 }, { 549, 10, -3 }, { -34692, 10, -4 }, { -35522, 10, -4 }, { -39802, 10, -4 }, { 62201, 10, -4 }, { 54295, 10, -4 }, { 71627, 10, -4 }, { 6372, 10, -3 }, { 72388, 10, -4 }, { -33096, 10, -4 }, { -53699, 10, -4 }, { -8773, 10, -4 }, { 4281, 10, -4 }, { 11823, 10, -4 }, { 12122, 10, -4 }, { 4457, 10, -4 }, { 28404, 10, -4 }, { 21045, 10, -4 }, { 28422, 10, -4 }, { 2089, 10, -3 }, { 41969, 10, -4 }, { 47682, 10, -4 }, { 6616, 10, -4 }, { 3998, 10, -4 }, { -11932, 10, -4 }, { -16104, 10, -4 }, { -28495, 10, -4 }, { -17932, 10, -4 }, { -22871, 10, -4 }, { -32634, 10, -4 }, { -20941, 10, -4 }, { -22831, 10, -4 }, { 388, 10, -4 }, { 16213, 10, -4 }, { 4089, 10, -4 }, { -39029, 10, -4 }, { 617, 10, -2 }, { 47727, 10, -4 }, { 78373, 10, -4 }, { 64336, 10, -4 }, { 79732, 10, -4 }, { -3569, 10, -3 }, { -37523, 10, -4 }, { -2229, 10, -3 }, { -6092, 10, -3 }, { -4563, 10, -3 }, { -59065, 10, -4 } }, y { { -2699, 10, -3 }, { -37437, 10, -4 }, { 302, 10, -4 }, { -424, 10, -4 }, { 28923, 10, -4 }, { 1844, 10, -3 }, { 38025, 10, -4 }, { 31558, 10, -4 }, { 4494, 10, -4 }, { -7654, 10, -4 }, { 11929, 10, -4 }, { -12046, 10, -4 }, { 7548, 10, -4 }, { 32351, 10, -4 }, { 17028, 10, -4 }, { -6762, 10, -4 }, { -4627, 10, -4 }, { 30496, 10, -4 }, { 47271, 10, -4 }, { 24355, 10, -4 }, { -11828, 10, -4 }, { -845, 10, -3 }, { -12003, 10, -4 }, { 34146, 10, -4 }, { -22136, 10, -4 }, { -2231, 10, -3 }, { -27377, 10, -4 }, { 1188, 10, -4 }, { -21631, 10, -4 }, { -2355, 10, -4 }, { -25176, 10, -4 }, { -15538, 10, -4 }, { -21084, 10, -4 }, { -42226, 10, -4 }, { 6723, 10, -4 }, { -16713, 10, -4 }, { -2047, 10, -4 }, { 18897, 10, -4 }, { 17444, 10, -4 }, { -17553, 10, -4 }, { -1901, 10, -3 }, { 1655, 10, -3 }, { 1865, 10, -4 }, { -12809, 10, -4 }, { 3605, 10, -4 }, { 36491, 10, -4 }, { 20171, 10, -4 }, { 53885, 10, -4 }, { 50416, 10, -4 }, { 4929, 10, -3 }, { 14641, 10, -4 }, { 29724, 10, -4 }, { 22667, 10, -4 }, { -7541, 10, -4 }, { -8301, 10, -4 }, { 28277, 10, -4 }, { 32102, 10, -4 }, { 4477, 10, -3 }, { -25908, 10, -4 }, { 11499, 10, -4 }, { -29296, 10, -4 }, { 5149, 10, -4 }, { -35447, 10, -4 }, { -183, 10, -2 }, { -10474, 10, -4 }, { -26125, 10, -4 }, { -22804, 10, -4 }, { -5019, 10, -3 }, { -46718, 10, -4 }, { -34441, 10, -4 } }, z { { 22506, 10, -4 }, { -1155, 10, -4 }, { -8639, 10, -4 }, { -10028, 10, -4 }, { -2735, 10, -4 }, { -21477, 10, -4 }, { -11059, 10, -4 }, { -22507, 10, -4 }, { -2636, 10, -4 }, { 846, 10, -4 }, { -1322, 10, -3 }, { -544, 10, -3 }, { -19499, 10, -4 }, { 10836, 10, -4 }, { -9163, 10, -4 }, { -2206, 10, -4 }, { -16046, 10, -4 }, { 13525, 10, -4 }, { 13117, 10, -4 }, { 21453, 10, -4 }, { 10065, 10, -4 }, { -5627, 10, -4 }, { -14081, 10, -4 }, { 27603, 10, -4 }, { 10462, 10, -4 }, { -13684, 10, -4 }, { -1412, 10, -4 }, { -472, 10, -4 }, { -1131, 10, -4 }, { 918, 10, -3 }, { 8521, 10, -4 }, { 13676, 10, -4 }, { 34166, 10, -4 }, { -13737, 10, -4 }, { 777, 10, -3 }, { 3724, 10, -4 }, { 10057, 10, -4 }, { -5304, 10, -4 }, { -21179, 10, -4 }, { 2321, 10, -4 }, { -13704, 10, -4 }, { -22346, 10, -4 }, { -287, 10, -2 }, { -23247, 10, -4 }, { -21909, 10, -4 }, { 6354, 10, -4 }, { 12494, 10, -4 }, { 6696, 10, -4 }, { 23457, 10, -4 }, { 11177, 10, -4 }, { 23766, 10, -4 }, { 30999, 10, -4 }, { 18151, 10, -4 }, { 19004, 10, -4 }, { -23747, 10, -4 }, { 35289, 10, -4 }, { 28568, 10, -4 }, { 29759, 10, -4 }, { -23296, 10, -4 }, { -3871, 10, -4 }, { -5156, 10, -4 }, { 13198, 10, -4 }, { 11996, 10, -4 }, { 21186, 10, -4 }, { 35012, 10, -4 }, { 42821, 10, -4 }, { 34685, 10, -4 }, { -11651, 10, -4 }, { -19627, 10, -4 }, { -19265, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0313BEA700000004" }, { 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 { 1199825, 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 { 55836, 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 { "11135609 149 17836901749852196983", "11297750 10 18267006423166512341", "12342043 65 16771861825761942374", "12788726 201 18339661026253514374", "13540713 5 17968962832854201676", "13782708 43 18341895157157994638", "14040221 10 14261073242381786344", "14068700 675 18334852861536043342", "14118638 360 18187368753623295462", "14347332 77 18334292089373686038", "14844126 61 18412820266075060127", "15131766 46 15482376639110109410", "15950262 2 13899407373442104555", "16114785 44 17559683824175957937", "20775438 99 17113800351175704119", "21033650 10 14056986218543962710", "22121540 332 14402694608762053952", "23559900 14 16878783970826949359", "255183 313 18265911155135210033", "283562 15 18408322185433335066", "32027 91 17978503458542326783", "3504750 166 18337950091550718238", "469060 322 18129678464349525282", "497634 4 13470105390375615036", "5104073 3 18335416808844867746", "5219985 9 18339644563623042431", "6376802 137 18411698824402235010", "9981440 41 17557978446975304604" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 65808, 10, -2 }, { 1416, 10, -2 }, { 582, 10, -2 }, { 255, 10, -2 }, { 3072, 10, -2 }, { 372, 10, -2 }, { 125, 10, -2 }, { -1667, 10, -2 }, { 297, 10, -2 }, { -977, 10, -2 }, { 159, 10, -2 }, { -209, 10, -2 }, { 66, 10, -2 }, { -14, 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 { 1391297, 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 { 3695, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 176, 206, 50, 236, 124, 136, 95, 147, 84, 55, 102, 125, 232, 242, 60, 241, 196, 140, 138, 5, 166, 180, 188, 43, 226, 99, 179, 173, 91, 189, 205, 165, 215, 163, 154, 237, 177, 184, 238, 233, 145, 115, 218, 146, 29, 213, 38, 169, 171, 161, 210, 118, 126, 108, 141, 231, 83, 122, 222, 131, 104, 92, 245, 48, 230, 209, 174, 208, 132, 170, 181, 162, 63, 172, 194, 14, 157, 149, 239, 228, 227, 204, 112, 159, 79, 59, 45, 61, 42, 133, 223, 142, 190, 143, 88, 158, 80, 123, 130, 41, 96, 90, 49, 148, 243, 27, 58, 183, 219, 229, 98, 57, 78, 13, 36, 106, 202, 18, 71, 128, 198, 12, 3, 85, 107, 51, 72, 224, 24, 30, 1, 94, 75, 8, 199, 156, 116, 195, 105, 214, 82, 23, 10, 97, 167, 234, 62, 33, 212, 160, 100, 151, 35, 129, 66, 225, 47, 119, 155, 39, 168, 244, 240, 46, 153, 134, 193, 87, 73, 217, 203, 164, 2, 25, 37, 67, 113, 74, 114, 9, 65, 11, 56, 192, 93, 220, 117, 40, 101, 175, 152, 191, 70, 144, 76, 178, 28, 197, 207, 21, 150, 216, 68, 201, 135, 185, 127, 139, 44, 77, 137, 53, 15, 221, 182, 111, 81, 34, 64, 26, 32, 211, 200, 121, 86, 187, 235, 69, 120, 6, 186, 110, 103, 109, 52, 22, 89, 20, 17, 7, 31, 16, 19, 54 } } } } }, 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 { "37", "1 -0.36", "10 0.27", "11 0.27", "12 0.27", "13 0.27", "14 0.26", "15 0.01", "16 -0.14", "17 0.41", "2 -0.36", "21 -0.15", "22 -0.14", "23 -0.15", "25 0.08", "26 -0.15", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.81", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.28", "34 0.28", "4 -0.81", "5 0.31", "54 0.15", "55 0.15", "59 0.15", "6 -0.34", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "7 -0.42", "9 0.59" } }, { 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 { 102, 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 2 acceptor", "1 24 hydrophobe", "1 3 cation", "1 4 cation", "3 14 19 20 hydrophobe", "3 5 6 15 cation", "5 5 6 7 8 15 rings", "6 16 21 23 25 26 27 rings", "6 22 28 29 30 31 32 rings", "6 3 4 10 11 12 13 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }