PC-Compounds ::= { { id { id cid 69985113 }, 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 }, element { f, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23 }, aid2 { 24, 15, 9, 10, 12, 11, 15, 36, 17, 18, 7, 8, 11, 25, 9, 26, 27, 10, 28, 29, 30, 31, 32, 33, 34, 35, 13, 14, 17, 37, 18, 38, 16, 19, 39, 40, 41, 42, 20, 21, 22, 43, 23, 44, 24, 45, 24, 46 }, order { single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, 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 }, conformers { { x { { -54676, 10, -4 }, { -27237, 10, -4 }, { 31225, 10, -4 }, { -15343, 10, -4 }, { 67064, 10, -4 }, { 619, 10, -3 }, { 19029, 10, -4 }, { 9764, 10, -4 }, { 2863, 10, -3 }, { 19438, 10, -4 }, { -3141, 10, -4 }, { 43187, 10, -4 }, { 429, 10, -2 }, { 55398, 10, -4 }, { -26593, 10, -4 }, { -38069, 10, -4 }, { 55006, 10, -4 }, { 66945, 10, -4 }, { -42506, 10, -4 }, { -52459, 10, -4 }, { -36666, 10, -4 }, { -56573, 10, -4 }, { -4078, 10, -3 }, { -50734, 10, -4 }, { 1067, 10, -4 }, { 16624, 10, -4 }, { 24027, 10, -4 }, { 14353, 10, -4 }, { 79, 10, -3 }, { 24359, 10, -4 }, { 37827, 10, -4 }, { 22315, 10, -4 }, { 14352, 10, -4 }, { -5457, 10, -4 }, { 1491, 10, -4 }, { -15656, 10, -4 }, { 33679, 10, -4 }, { 56069, 10, -4 }, { -464, 10, -2 }, { -35567, 10, -4 }, { 5533, 10, -3 }, { 76723, 10, -4 }, { -57073, 10, -4 }, { -28883, 10, -4 }, { -64318, 10, -4 }, { -3623, 10, -3 } }, y { { 36131, 10, -4 }, { -22413, 10, -4 }, { -2895, 10, -4 }, { -23691, 10, -4 }, { 18915, 10, -4 }, { -17368, 10, -4 }, { -22816, 10, -4 }, { -8686, 10, -4 }, { -1154, 10, -3 }, { 2534, 10, -4 }, { -28756, 10, -4 }, { 4381, 10, -4 }, { 18271, 10, -4 }, { -2251, 10, -4 }, { -20877, 10, -4 }, { -15583, 10, -4 }, { 25011, 10, -4 }, { 5407, 10, -4 }, { -1763, 10, -4 }, { -158, 10, -4 }, { 9433, 10, -4 }, { 12642, 10, -4 }, { 22233, 10, -4 }, { 23838, 10, -4 }, { -11046, 10, -4 }, { -28657, 10, -4 }, { -29623, 10, -4 }, { -14916, 10, -4 }, { -4176, 10, -4 }, { -5508, 10, -4 }, { -16068, 10, -4 }, { 7711, 10, -4 }, { 9769, 10, -4 }, { -35035, 10, -4 }, { -35137, 10, -4 }, { -22111, 10, -4 }, { 2397, 10, -3 }, { -13074, 10, -4 }, { -22653, 10, -4 }, { -15637, 10, -4 }, { 3585, 10, -3 }, { 717, 10, -4 }, { -88, 10, -2 }, { 8305, 10, -4 }, { 13896, 10, -4 }, { 30952, 10, -4 } }, z { { 6499, 10, -4 }, { 12055, 10, -4 }, { 192, 10, -4 }, { -7859, 10, -4 }, { -24, 10, -4 }, { 1693, 10, -4 }, { 8032, 10, -4 }, { -10411, 10, -4 }, { 11786, 10, -4 }, { -6643, 10, -4 }, { -2346, 10, -4 }, { 122, 10, -4 }, { -449, 10, -4 }, { 621, 10, -4 }, { -114, 10, -4 }, { -85, 10, -2 }, { -497, 10, -4 }, { 525, 10, -4 }, { -4494, 10, -4 }, { 5147, 10, -4 }, { -1042, 10, -3 }, { 886, 10, -3 }, { -6707, 10, -4 }, { 2933, 10, -4 }, { 908, 10, -3 }, { 16993, 10, -4 }, { 1015, 10, -4 }, { -18202, 10, -4 }, { -14799, 10, -4 }, { 19898, 10, -4 }, { 15666, 10, -4 }, { -15879, 10, -4 }, { -149, 10, -4 }, { 6332, 10, -4 }, { -9954, 10, -4 }, { -17887, 10, -4 }, { -708, 10, -4 }, { 936, 10, -4 }, { -7458, 10, -4 }, { -19179, 10, -4 }, { -896, 10, -4 }, { 865, 10, -4 }, { 985, 10, -3 }, { -17922, 10, -4 }, { 16368, 10, -4 }, { -11313, 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 "042BE35900000001" }, { 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 { 632092, 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 { "10319688 77 15260635701941892876", "105312 117 17203609315144539055", "10670039 82 18341322387827120239", "10917259 69 18198067976571691852", "11101153 10 18124590053479771903", "11135609 201 18341336664815598331", "11720765 8 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100 18271517680219112910", "22956985 138 16383127617394028827", "23522609 53 17677626405453216532", "23569914 2 17127566004752951216", "270888 7 18340769239532413313", "2838139 119 18343579672551282948", "397830 11 11025796557250022950", "437795 96 17823122437688385117", "5104073 3 17967526883226342658", "5283173 99 18270679878534732976", "57724786 102 18267581308507014107", "6299153 45 18337668608305320186", "6327066 14 18339356371607280469", "6328613 192 18261957474620012972", "636775 72 18052532459975639800", "6700243 42 17336505241321708862", "7288768 16 18114467777920974635", "7808743 9 18412822503963887955", "7970288 3 8790301336678600249", "8863177 126 10737290164455074230", "9981440 41 18334863822672812947" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46582, 10, -2 }, { 1751, 10, -2 }, { 359, 10, -2 }, { 1, 10, 0 }, { 929, 10, -2 }, { 68, 10, -2 }, { 3, 10, -2 }, { 1538, 10, -2 }, { 182, 10, -2 }, { -289, 10, -2 }, { 35, 10, -2 }, { -64, 10, -2 }, { -18, 10, -2 }, { -94, 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 { 984974, 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 { 2595, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 216, 19, 88, 239, 187, 221, 277, 87, 186, 176, 150, 274, 64, 159, 40, 291, 121, 200, 42, 213, 263, 238, 188, 184, 306, 105, 151, 229, 259, 4, 165, 205, 164, 154, 139, 234, 142, 84, 179, 289, 329, 59, 268, 240, 48, 293, 70, 7, 290, 72, 156, 39, 280, 201, 177, 109, 298, 143, 3, 256, 75, 281, 130, 194, 284, 202, 127, 278, 198, 246, 95, 317, 196, 301, 33, 323, 266, 129, 310, 215, 55, 5, 23, 303, 273, 183, 223, 115, 279, 83, 315, 191, 77, 140, 313, 203, 330, 195, 272, 41, 314, 123, 28, 264, 157, 106, 103, 283, 158, 192, 247, 230, 132, 114, 241, 74, 60, 71, 190, 287, 322, 138, 251, 167, 210, 56, 285, 168, 288, 92, 172, 147, 131, 10, 173, 53, 325, 111, 94, 302, 145, 91, 29, 122, 107, 86, 162, 133, 46, 220, 24, 189, 108, 312, 262, 119, 65, 57, 16, 232, 324, 17, 327, 294, 253, 235, 9, 22, 224, 78, 148, 47, 144, 282, 305, 326, 242, 318, 248, 90, 243, 260, 319, 307, 271, 67, 182, 297, 254, 212, 11, 97, 286, 30, 270, 214, 209, 141, 219, 331, 32, 295, 199, 308, 267, 120, 218, 89, 311, 135, 113, 258, 8, 110, 225, 304, 309, 58, 44, 85, 155, 82, 265, 81, 332, 166, 163, 37, 20, 276, 18, 275, 152, 73, 197, 93, 227, 50, 62, 292, 244, 21, 63, 170, 54, 321, 296, 300, 174, 299, 252, 25, 61, 245, 102, 38, 76, 45, 211, 125, 231, 257, 118, 255, 237, 171, 112, 96, 181, 35, 233, 226, 51, 153, 79, 228, 137, 31, 222, 101, 169, 6, 193, 52, 207, 134, 316, 13, 161, 98, 128, 104, 49, 117, 136, 178, 160, 208, 269, 217, 320, 249, 34, 69, 99, 146, 100, 124, 14, 116, 2, 126, 328, 175, 206, 250, 185, 261, 149, 204, 236, 180, 26, 68, 36, 12, 15, 27, 80, 43, 66 } } } } }, 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 { "30", "1 -0.19", "10 0.37", "11 0.3", "12 0.1", "13 -0.15", "14 -0.15", "15 0.57", "16 0.2", "17 0.16", "18 0.16", "19 -0.14", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.19", "3 -0.84", "36 0.37", "37 0.15", "38 0.15", "4 -0.73", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.62", "9 0.37" } }, { 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 { 72, 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 2 acceptor", "1 3 cation", "1 4 donor", "1 5 acceptor", "6 19 20 21 22 23 24 rings", "6 3 6 7 8 9 10 rings", "6 5 12 13 14 17 18 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }