PC-Compounds ::= { { id { id cid 69373712 }, 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 }, element { f, 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, 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, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 15, 16, 18, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 25, 29, 15, 24, 14, 22, 45, 20, 11, 13, 14, 17, 18, 21, 11, 17, 17, 19, 12, 16, 19, 20, 30, 31, 15, 16, 32, 22, 33, 34, 35, 23, 36, 37, 38, 39, 40, 41, 42, 43, 25, 26, 27, 28, 44, 29, 46, 29, 47 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 47 }, conformers { { x { { -462, 10, -2 }, { -6583, 10, -3 }, { -27734, 10, -4 }, { -10522, 10, -4 }, { 66357, 10, -4 }, { 1124, 10, -3 }, { 7583, 10, -4 }, { 43288, 10, -4 }, { 25708, 10, -4 }, { 22309, 10, -4 }, { 12716, 10, -4 }, { 4099, 10, -4 }, { 16868, 10, -4 }, { -5707, 10, -4 }, { -14544, 10, -4 }, { -9792, 10, -4 }, { 29762, 10, -4 }, { 52089, 10, -4 }, { 9467, 10, -4 }, { 19805, 10, -4 }, { 4854, 10, -3 }, { 58532, 10, -4 }, { 33217, 10, -4 }, { -37204, 10, -4 }, { -46501, 10, -4 }, { -37576, 10, -4 }, { -56173, 10, -4 }, { -47249, 10, -4 }, { -56548, 10, -4 }, { 12752, 10, -4 }, { 26191, 10, -4 }, { -16059, 10, -4 }, { 59962, 10, -4 }, { 46878, 10, -4 }, { 3464, 10, -4 }, { 5911, 10, -3 }, { 47747, 10, -4 }, { 43102, 10, -4 }, { 6511, 10, -3 }, { 51033, 10, -4 }, { 34104, 10, -4 }, { 34121, 10, -4 }, { 41189, 10, -4 }, { -3047, 10, -3 }, { 70366, 10, -4 }, { -6341, 10, -3 }, { -47556, 10, -4 } }, y { { 1504, 10, -3 }, { 9147, 10, -4 }, { -4629, 10, -4 }, { -25982, 10, -4 }, { 12956, 10, -4 }, { -28042, 10, -4 }, { -13155, 10, -4 }, { 1475, 10, -3 }, { 947, 10, -4 }, { 24528, 10, -4 }, { -342, 10, -4 }, { 10531, 10, -4 }, { -2441, 10, -3 }, { -15115, 10, -4 }, { -306, 10, -3 }, { 8973, 10, -4 }, { 13352, 10, -4 }, { 3244, 10, -4 }, { 22776, 10, -4 }, { -29178, 10, -4 }, { 2772, 10, -3 }, { 1483, 10, -4 }, { -35297, 10, -4 }, { -1201, 10, -4 }, { 8781, 10, -4 }, { -7686, 10, -4 }, { 12275, 10, -4 }, { -4193, 10, -4 }, { 5787, 10, -4 }, { -3293, 10, -3 }, { -21521, 10, -4 }, { 17829, 10, -4 }, { 4779, 10, -4 }, { -589, 10, -3 }, { 31824, 10, -4 }, { 27204, 10, -4 }, { 34788, 10, -4 }, { 31776, 10, -4 }, { -7264, 10, -4 }, { 197, 10, -4 }, { -44867, 10, -4 }, { -36951, 10, -4 }, { -28564, 10, -4 }, { -1555, 10, -3 }, { 11428, 10, -4 }, { 20045, 10, -4 }, { -9254, 10, -4 } }, z { { 20219, 10, -4 }, { -22448, 10, -4 }, { 1468, 10, -3 }, { 14073, 10, -4 }, { 9154, 10, -4 }, { -16202, 10, -4 }, { 7028, 10, -4 }, { -7427, 10, -4 }, { -295, 10, -4 }, { -3715, 10, -4 }, { 3343, 10, -4 }, { 3612, 10, -4 }, { 6676, 10, -4 }, { 1084, 10, -3 }, { 10953, 10, -4 }, { 7531, 10, -4 }, { -3626, 10, -4 }, { -755, 10, -3 }, { -31, 10, -4 }, { -74, 10, -2 }, { -11174, 10, -4 }, { 6095, 10, -4 }, { -10529, 10, -4 }, { 5457, 10, -4 }, { 8376, 10, -4 }, { -6888, 10, -4 }, { -105, 10, -3 }, { -16312, 10, -4 }, { -13393, 10, -4 }, { 12193, 10, -4 }, { 11659, 10, -4 }, { 7675, 10, -4 }, { -1504, 10, -3 }, { -10596, 10, -4 }, { -114, 10, -4 }, { -14003, 10, -4 }, { -2841, 10, -4 }, { -19777, 10, -4 }, { 605, 10, -3 }, { 13967, 10, -4 }, { -5332, 10, -4 }, { -21299, 10, -4 }, { -7322, 10, -4 }, { -9287, 10, -4 }, { 1788, 10, -3 }, { 1221, 10, -4 }, { -25915, 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 "04228F1000000002" }, { 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 { 86911, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45706, 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 { "105312 117 18041846249669672189", "10906281 52 18336282183908135704", "11578080 2 17458355142888887254", "12422481 6 17168143481243362516", "12838862 33 18410003361341906484", "13257819 101 17603577564742556061", "13402501 40 17894343380717920077", "14117953 113 18409451380597666772", "14681490 219 18339923714827344877", "14950920 106 9006768861318224629", "14955137 171 11241967058197926368", "15081414 286 18262250944960586333", "15183329 4 18334859428546469132", "15238133 3 14418137279638529343", "18608769 82 18261959678149349315", "20511986 3 17703782592043117301", "20612939 158 18337953390148190431", "20715895 44 18186518813227297724", "21033648 144 18116153457357174924", "21033648 29 16660359320116582673", "21054139 6 17988353870854422903", "21279426 13 18261399961746703482", "21859007 373 17822834460368356516", "22182313 1 18042428922429889315", "22393880 68 18059003012378012607", "23559900 14 18338250370405505380", "23566358 2 18263643952856489060", "25147074 1 17845100571488595963", "2838139 119 17894903061995364261", "335352 9 18261115192878282012", "376196 1 18189614028331988832", "38695281 34 18343586256631127150", "4017518 198 17988371451379743734", "4072396 5 18334287665857707184", "46194498 28 18337664197363215007", "56616090 46 17821730550303029538", "59755656 215 18187923945921683684", "6004065 56 18129654330738585960", "633830 44 18264215712589460523" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53886, 10, -2 }, { 1422, 10, -2 }, { 328, 10, -2 }, { 157, 10, -2 }, { 491, 10, -2 }, { 217, 10, -2 }, { -23, 10, -2 }, { -771, 10, -2 }, { -415, 10, -2 }, { -438, 10, -2 }, { -83, 10, -2 }, { 177, 10, -2 }, { 21, 10, -2 }, { 7, 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 { 1159208, 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 { 2968, 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 { 2, 247, 136, 210, 286, 220, 167, 251, 198, 225, 301, 281, 152, 312, 23, 185, 249, 224, 240, 236, 218, 325, 231, 211, 100, 237, 187, 164, 116, 219, 318, 246, 206, 284, 310, 200, 298, 183, 297, 314, 250, 276, 241, 56, 201, 268, 271, 148, 327, 191, 309, 257, 193, 59, 238, 239, 180, 95, 266, 188, 280, 273, 72, 29, 209, 222, 253, 270, 275, 234, 245, 162, 73, 308, 17, 109, 144, 39, 282, 320, 269, 267, 264, 49, 91, 82, 154, 44, 322, 129, 175, 228, 324, 299, 315, 283, 203, 114, 101, 93, 28, 157, 259, 295, 90, 306, 156, 287, 274, 261, 179, 258, 138, 304, 137, 92, 62, 279, 125, 104, 166, 323, 133, 66, 223, 94, 64, 208, 18, 293, 252, 174, 202, 262, 58, 113, 178, 277, 47, 300, 120, 226, 265, 33, 260, 168, 74, 71, 243, 155, 199, 145, 46, 326, 229, 186, 15, 292, 307, 151, 294, 212, 165, 38, 207, 169, 42, 68, 98, 291, 215, 316, 77, 87, 10, 159, 158, 110, 296, 128, 41, 230, 130, 254, 170, 196, 217, 12, 272, 235, 34, 303, 84, 319, 177, 20, 205, 172, 213, 161, 21, 244, 107, 263, 242, 197, 35, 232, 8, 124, 81, 216, 112, 121, 132, 153, 123, 288, 313, 51, 27, 305, 70, 285, 103, 204, 99, 227, 255, 194, 131, 111, 256, 140, 76, 142, 78, 150, 83, 79, 189, 7, 181, 302, 127, 85, 63, 190, 108, 65, 176, 60, 171, 278, 289, 233, 311, 139, 173, 24, 86, 89, 163, 214, 26, 134, 221, 31, 119, 11, 122, 195, 149, 143, 160, 118, 54, 67, 61, 19, 182, 290, 141, 9, 16, 117, 96, 48, 115, 321, 102, 30, 97, 57, 36, 50, 45, 184, 106, 146, 25, 248, 5, 80, 37, 53, 135, 88, 317, 69, 6, 192, 40, 13, 126, 52, 147, 43, 105, 14, 32, 55, 4, 1, 22, 75, 3 } } } } }, 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 -0.19", "10 -0.62", "11 0.43", "12 0.03", "13 0.36", "14 0.62", "15 0.09", "16 -0.18", "17 0.72", "18 0.37", "19 0.16", "2 -0.19", "20 0.45", "21 0.37", "22 0.28", "23 0.06", "24 0.08", "25 0.19", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.19", "3 -0.16", "32 0.15", "35 0.15", "4 -0.57", "44 0.15", "45 0.4", "46 0.15", "47 0.15", "5 -0.68", "6 -0.57", "7 -0.48", "8 -0.84", "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 { 7, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "4 8 9 10 17 cation", "6 24 25 26 27 28 29 rings", "6 7 11 12 14 15 16 rings", "6 9 10 11 12 17 19 rings" } } }, count { heavy-atom 29, 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 3 } } }