PC-Compounds ::= { { id { id cid 71152209 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18 }, aid2 { 12, 38, 12, 19, 39, 19, 6, 7, 20, 21, 9, 12, 22, 8, 23, 24, 10, 25, 26, 11, 14, 13, 27, 28, 15, 16, 19, 29, 30, 17, 31, 18, 32, 33, 34, 35, 18, 36, 37 }, order { single, single, double, single, single, double, 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, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 5, top 9, bottom 12, below 22, 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 }, conformers { { x { { -4099, 10, -3 }, { -27733, 10, -4 }, { 68655, 10, -4 }, { 5544, 10, -3 }, { -4203, 10, -4 }, { -17855, 10, -4 }, { 7296, 10, -4 }, { 2099, 10, -3 }, { -21239, 10, -4 }, { 32348, 10, -4 }, { -2281, 10, -3 }, { -29043, 10, -4 }, { 45598, 10, -4 }, { -22777, 10, -4 }, { -25919, 10, -4 }, { -21212, 10, -4 }, { -25887, 10, -4 }, { -27458, 10, -4 }, { 56798, 10, -4 }, { -4375, 10, -4 }, { -2203, 10, -4 }, { -17096, 10, -4 }, { 7582, 10, -4 }, { 5569, 10, -4 }, { 23188, 10, -4 }, { 20523, 10, -4 }, { 33143, 10, -4 }, { 29982, 10, -4 }, { 48048, 10, -4 }, { 4494, 10, -3 }, { -21664, 10, -4 }, { -27178, 10, -4 }, { -11091, 10, -4 }, { -28578, 10, -4 }, { -22788, 10, -4 }, { -27099, 10, -4 }, { -29882, 10, -4 }, { -48181, 10, -4 }, { 75888, 10, -4 } }, y { { -17088, 10, -4 }, { -30672, 10, -4 }, { -245, 10, -4 }, { 12424, 10, -4 }, { -15696, 10, -4 }, { -11147, 10, -4 }, { -6644, 10, -4 }, { -11082, 10, -4 }, { 2926, 10, -4 }, { -1606, 10, -4 }, { 13289, 10, -4 }, { -20787, 10, -4 }, { -6087, 10, -4 }, { 5419, 10, -4 }, { 26144, 10, -4 }, { 10863, 10, -4 }, { 18274, 10, -4 }, { 28636, 10, -4 }, { 3079, 10, -4 }, { -16107, 10, -4 }, { -25959, 10, -4 }, { -11924, 10, -4 }, { -6434, 10, -4 }, { 3647, 10, -4 }, { -21153, 10, -4 }, { -11813, 10, -4 }, { -1203, 10, -4 }, { 8563, 10, -4 }, { -16226, 10, -4 }, { -5954, 10, -4 }, { -2515, 10, -4 }, { 34334, 10, -4 }, { 7389, 10, -4 }, { 359, 10, -3 }, { 20042, 10, -4 }, { 20213, 10, -4 }, { 38643, 10, -4 }, { -23266, 10, -4 }, { 5737, 10, -4 } }, z { { -5895, 10, -4 }, { 6535, 10, -4 }, { 5588, 10, -4 }, { -7886, 10, -4 }, { 1292, 10, -4 }, { -4312, 10, -4 }, { -333, 10, -3 }, { 191, 10, -3 }, { 271, 10, -4 }, { -198, 10, -3 }, { -8932, 10, -4 }, { -568, 10, -4 }, { 4095, 10, -4 }, { 13908, 10, -4 }, { -4499, 10, -4 }, { -23582, 10, -4 }, { 18343, 10, -4 }, { 9139, 10, -4 }, { -99, 10, -4 }, { 12255, 10, -4 }, { -2062, 10, -4 }, { -15209, 10, -4 }, { -14292, 10, -4 }, { 17, 10, -4 }, { -1843, 10, -4 }, { 12849, 10, -4 }, { -12915, 10, -4 }, { 1394, 10, -4 }, { 756, 10, -4 }, { 15028, 10, -4 }, { 21248, 10, -4 }, { -11531, 10, -4 }, { -25889, 10, -4 }, { -2715, 10, -3 }, { -2936, 10, -3 }, { 2896, 10, -3 }, { 12593, 10, -4 }, { -3375, 10, -4 }, { 2737, 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 "043DB25100000003" }, { 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 { 340295, 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 { 45788, 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 { "11101153 10 18193842772060371764", "11405975 8 18267587914699569322", "12107183 9 17902785268188140762", "12788726 201 18337942455167256235", "13994607 96 17917712353462285489", "14142880 1 18335986363930592789", "14251764 75 17196867973153484352", "15342168 16 18124599674085747417", "17844677 252 18412270562618080406", "21623110 236 18261962967319058844", "22182937 141 18272093755587419849", "22956985 138 16893425256662366898", "2306618 200 18260544532957378575", "23419403 2 17983269785708099381", "23557571 272 18343586256583277510", "27216 239 18187936014758777337", "283562 15 18409163337904622187", "4214541 1 18408038512028974174", "497634 4 18334295387813448510", "5104073 3 18410006608015624554", "81228 2 18337124401557685399", "90127 26 17095521761000510494" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36753, 10, -2 }, { 1145, 10, -2 }, { 292, 10, -2 }, { 141, 10, -2 }, { 2956, 10, -2 }, { 2, 10, -1 }, { 31, 10, -2 }, { -238, 10, -2 }, { -61, 10, -2 }, { -461, 10, -2 }, { -46, 10, -2 }, { -146, 10, -2 }, { -78, 10, -2 }, { -58, 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 { 743438, 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 { 214, 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 { 3, 80, 286, 310, 29, 319, 324, 293, 262, 163, 183, 202, 32, 184, 185, 313, 161, 225, 137, 308, 285, 164, 287, 228, 48, 266, 98, 119, 1, 312, 133, 179, 61, 223, 292, 85, 192, 194, 227, 83, 76, 100, 214, 63, 290, 107, 143, 11, 149, 187, 211, 272, 148, 132, 291, 277, 117, 51, 244, 300, 130, 171, 250, 182, 45, 55, 220, 177, 173, 20, 58, 212, 311, 152, 139, 37, 109, 10, 126, 189, 2, 175, 318, 158, 72, 159, 217, 169, 67, 325, 145, 279, 299, 6, 306, 114, 146, 206, 141, 232, 257, 278, 157, 180, 201, 303, 233, 46, 197, 213, 209, 73, 94, 138, 165, 131, 79, 60, 204, 249, 221, 123, 92, 120, 240, 321, 113, 288, 216, 237, 134, 121, 195, 68, 234, 31, 105, 245, 210, 127, 186, 238, 13, 43, 129, 239, 47, 296, 74, 35, 70, 78, 33, 172, 128, 275, 174, 15, 102, 42, 196, 269, 28, 65, 255, 283, 247, 125, 39, 178, 317, 82, 108, 231, 274, 190, 17, 168, 188, 135, 34, 280, 166, 243, 230, 222, 140, 142, 162, 259, 252, 191, 44, 302, 198, 25, 103, 110, 322, 176, 50, 89, 307, 86, 14, 215, 122, 260, 40, 156, 264, 4, 30, 54, 203, 314, 258, 56, 261, 154, 87, 207, 181, 12, 294, 316, 226, 254, 229, 170, 268, 18, 9, 155, 22, 199, 251, 49, 323, 27, 256, 104, 253, 144, 69, 315, 150, 118, 116, 115, 309, 246, 305, 200, 267, 236, 297, 59, 151, 208, 241, 81, 112, 24, 5, 19, 77, 62, 298, 281, 219, 205, 276, 8, 71, 147, 218, 16, 153, 53, 167, 193, 96, 91, 304, 271, 90, 124, 97, 136, 66, 160, 101, 38, 289, 265, 273, 36, 224, 242, 7, 21, 93, 263, 106, 295, 235, 99, 284, 301, 41, 23, 57, 270, 111, 84, 95, 26, 64, 248, 52, 282, 88, 320, 75 } } } } }, 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 { "21", "1 -0.65", "11 -0.14", "12 0.66", "13 0.06", "14 -0.15", "15 -0.15", "16 0.14", "17 -0.15", "18 -0.15", "19 0.66", "2 -0.57", "3 -0.65", "31 0.15", "32 0.15", "36 0.15", "37 0.15", "38 0.5", "39 0.5", "4 -0.57", "6 0.2", "9 -0.14" } }, { 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 { 8, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 1 2 12 anion", "3 3 4 19 anion", "3 5 6 7 hydrophobe", "3 8 10 13 hydrophobe", "6 9 11 14 15 17 18 rings" } } }, count { heavy-atom 19, 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 } } }