PC-Compounds ::= { { id { id cid 3140303 }, 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 }, element { s, o, o, o, o, o, 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, 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, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 15, 15, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 14, 13, 20, 24, 21, 24, 16, 29, 30, 10, 12, 14, 13, 14, 17, 16, 23, 43, 11, 13, 33, 16, 34, 35, 15, 36, 37, 18, 19, 38, 39, 40, 20, 41, 22, 42, 21, 22, 44, 25, 26, 45, 46, 27, 47, 28, 48, 29, 49, 29, 50, 31, 51, 52, 32, 53, 54, 55, 56, 57 }, order { double, double, single, single, 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, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 13, below 33, 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, 57 }, conformers { { x { { 58919, 10, -4 }, { 41909, 10, -4 }, { -209, 10, -2 }, { -1761, 10, -3 }, { 9136, 10, -4 }, { -52721, 10, -4 }, { 35583, 10, -4 }, { 52689, 10, -4 }, { 2632, 10, -4 }, { 30165, 10, -4 }, { 25889, 10, -4 }, { 27073, 10, -4 }, { 4209, 10, -3 }, { 49078, 10, -4 }, { 15325, 10, -4 }, { 11661, 10, -4 }, { 65742, 10, -4 }, { 2596, 10, -4 }, { 17244, 10, -4 }, { -7886, 10, -4 }, { -6008, 10, -4 }, { 6457, 10, -4 }, { -11444, 10, -4 }, { -27004, 10, -4 }, { -19027, 10, -4 }, { -17734, 10, -4 }, { -32899, 10, -4 }, { -31606, 10, -4 }, { -39189, 10, -4 }, { -5919, 10, -3 }, { -71804, 10, -4 }, { -79166, 10, -4 }, { 22379, 10, -4 }, { 26286, 10, -4 }, { 32599, 10, -4 }, { 23969, 10, -4 }, { 32723, 10, -4 }, { 7329, 10, -3 }, { 65807, 10, -4 }, { 68109, 10, -4 }, { 942, 10, -4 }, { 2714, 10, -3 }, { 6331, 10, -4 }, { 7897, 10, -4 }, { -34658, 10, -4 }, { -31841, 10, -4 }, { -14248, 10, -4 }, { -12553, 10, -4 }, { -38447, 10, -4 }, { -36463, 10, -4 }, { -61739, 10, -4 }, { -52772, 10, -4 }, { -78408, 10, -4 }, { -69214, 10, -4 }, { -82156, 10, -4 }, { -7288, 10, -3 }, { -88202, 10, -4 } }, y { { 15864, 10, -4 }, { -20697, 10, -4 }, { 20205, 10, -4 }, { 33058, 10, -4 }, { -20006, 10, -4 }, { -13941, 10, -4 }, { 1858, 10, -4 }, { -4065, 10, -4 }, { -18841, 10, -4 }, { -8866, 10, -4 }, { -21046, 10, -4 }, { 8668, 10, -4 }, { -12119, 10, -4 }, { 4514, 10, -4 }, { 15333, 10, -4 }, { -1992, 10, -3 }, { -4816, 10, -4 }, { 14033, 10, -4 }, { 22834, 10, -4 }, { 20339, 10, -4 }, { 2768, 10, -3 }, { 2912, 10, -3 }, { -1761, 10, -3 }, { 28277, 10, -4 }, { -16626, 10, -4 }, { -17367, 10, -4 }, { -154, 10, -2 }, { -16142, 10, -4 }, { -15159, 10, -4 }, { -6688, 10, -4 }, { -259, 10, -4 }, { 7787, 10, -4 }, { -4808, 10, -4 }, { -30127, 10, -4 }, { -22763, 10, -4 }, { 1342, 10, -4 }, { 1633, 10, -3 }, { -7227, 10, -4 }, { -12449, 10, -4 }, { 4929, 10, -4 }, { 8352, 10, -4 }, { 23983, 10, -4 }, { -1917, 10, -3 }, { 34933, 10, -4 }, { 22288, 10, -4 }, { 36904, 10, -4 }, { -16848, 10, -4 }, { -18061, 10, -4 }, { -14929, 10, -4 }, { -15942, 10, -4 }, { -13612, 10, -4 }, { 1317, 10, -4 }, { -8019, 10, -4 }, { 6213, 10, -4 }, { 1432, 10, -4 }, { 1587, 10, -3 }, { 1226, 10, -3 } }, z { { -9041, 10, -4 }, { 21031, 10, -4 }, { -10985, 10, -4 }, { 9132, 10, -4 }, { -21776, 10, -4 }, { -235, 10, -3 }, { -4658, 10, -4 }, { 8636, 10, -4 }, { 767, 10, -4 }, { 3494, 10, -4 }, { -4509, 10, -4 }, { -1434, 10, -3 }, { 12289, 10, -4 }, { -1659, 10, -4 }, { -7785, 10, -4 }, { -9773, 10, -4 }, { 15081, 10, -4 }, { -1339, 10, -3 }, { 3952, 10, -4 }, { -7008, 10, -4 }, { 4479, 10, -4 }, { 10218, 10, -4 }, { -25, 10, -4 }, { -71, 10, -3 }, { 11641, 10, -4 }, { -12473, 10, -4 }, { 10861, 10, -4 }, { -13254, 10, -4 }, { -1587, 10, -4 }, { 8097, 10, -4 }, { 254, 10, -3 }, { 13102, 10, -4 }, { 10017, 10, -4 }, { 1646, 10, -4 }, { -13017, 10, -4 }, { -21841, 10, -4 }, { -19729, 10, -4 }, { 7541, 10, -4 }, { 22901, 10, -4 }, { 1945, 10, -3 }, { -22478, 10, -4 }, { 8297, 10, -4 }, { 10239, 10, -4 }, { 19254, 10, -4 }, { 436, 10, -3 }, { -5432, 10, -4 }, { 21402, 10, -4 }, { -21932, 10, -4 }, { 20185, 10, -4 }, { -22973, 10, -4 }, { 16204, 10, -4 }, { 12007, 10, -4 }, { -1511, 10, -4 }, { -5926, 10, -4 }, { 21498, 10, -4 }, { 16973, 10, -4 }, { 8844, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "002FEACF00000001" }, { 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 { 84985, 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 { 61055, 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 { "10006869 2 18340203089971034740", "104564 63 18411144644945773932", "10688039 33 18040150721409667213", "10906281 52 18337969964163404167", "10939801 23 18338802333131151944", "11456790 92 18260274045282439291", "12422481 6 18341900641276369267", "12788726 201 18411426128591722060", "13140716 1 18122339348851656998", "13402501 40 18409731772715149613", "14028597 1 17894625912271994451", "14394314 77 18339643467989897161", "14464042 87 18408604768437177115", "14840074 17 18270686483920043158", "15131766 46 15696285604260642616", "15183329 4 18341335565646543001", "15238133 3 18335712688123907631", "16728300 4 17752181929994004210", "20642791 35 18054231205392794804", "21298829 104 18059868246772983393", "24893992 56 18113623413785081555", "350125 39 18410013264397378621", "3680242 22 18260835869390257363", "392239 28 18127384935150413824", "4112364 45 17489030478617376515", "4144715 1 18336848428851098651", "6081469 158 16845305920630257982", "653340 110 18057052311241851953" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6181, 10, -1 }, { 1483, 10, -2 }, { 361, 10, -2 }, { 158, 10, -2 }, { 1224, 10, -2 }, { 204, 10, -2 }, { 1, 10, -2 }, { -167, 10, -2 }, { -604, 10, -2 }, { 6, 10, -1 }, { -15, 10, -2 }, { -79, 10, -2 }, { -46, 10, -2 }, { -145, 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 { 1318242, 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 { 3495, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 28, 101, 219, 6, 178, 172, 221, 100, 118, 126, 195, 132, 156, 304, 150, 295, 17, 212, 170, 310, 204, 70, 282, 313, 297, 26, 80, 112, 278, 232, 186, 141, 240, 315, 223, 113, 231, 109, 50, 192, 168, 208, 30, 250, 106, 181, 110, 59, 324, 254, 173, 314, 155, 259, 122, 91, 103, 9, 37, 287, 275, 281, 197, 306, 56, 292, 312, 222, 34, 184, 180, 27, 12, 138, 243, 323, 65, 326, 183, 108, 209, 116, 107, 322, 229, 86, 166, 135, 213, 245, 185, 274, 263, 52, 190, 20, 216, 196, 158, 215, 115, 267, 224, 97, 308, 120, 2, 137, 99, 142, 296, 269, 175, 225, 307, 237, 55, 114, 211, 327, 21, 124, 157, 253, 188, 43, 152, 273, 289, 128, 129, 227, 96, 153, 303, 302, 79, 277, 298, 5, 191, 22, 145, 33, 207, 154, 217, 271, 290, 169, 90, 319, 51, 60, 58, 210, 72, 68, 3, 144, 300, 330, 119, 46, 117, 325, 19, 89, 133, 148, 47, 7, 194, 311, 75, 244, 167, 214, 105, 238, 161, 276, 176, 262, 316, 29, 23, 246, 256, 328, 228, 125, 241, 293, 130, 318, 260, 15, 54, 286, 63, 123, 73, 98, 265, 49, 206, 102, 280, 285, 25, 279, 127, 44, 299, 57, 62, 24, 8, 257, 239, 85, 329, 131, 320, 317, 201, 66, 134, 48, 147, 82, 301, 18, 199, 272, 266, 41, 218, 136, 53, 77, 88, 149, 76, 64, 202, 38, 84, 309, 234, 174, 40, 200, 69, 163, 171, 187, 226, 139, 140, 159, 39, 104, 13, 251, 83, 78, 94, 87, 305, 249, 203, 95, 268, 42, 146, 61, 198, 71, 164, 16, 288, 111, 283, 36, 230, 189, 14, 121, 247, 160, 10, 205, 258, 321, 182, 32, 284, 45, 193, 31, 177, 270, 165, 35, 236, 291, 264, 255, 235, 162, 220, 4, 252, 74, 242, 151, 248, 143, 294, 81, 179, 67, 93, 233, 92, 11, 261 } } } } }, 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 -0.38", "10 0.36", "11 0.06", "12 0.44", "13 0.57", "14 0.5", "15 -0.14", "16 0.57", "17 0.3", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.08", "21 0.08", "22 -0.15", "23 0.12", "24 0.56", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.36", "30 0.28", "4 -0.36", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "6 -0.36", "7 -0.66", "8 -0.42", "9 -0.55" } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 32 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "5 3 4 20 21 24 rings", "5 7 8 10 13 14 rings", "6 15 18 19 20 21 22 rings", "6 23 25 26 27 28 29 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 2 } } }