PC-Compounds ::= { { id { id cid 2790 }, 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 }, element { cl, s, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 14, 16, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 20, 9, 15, 10, 14, 27, 11, 14, 13, 15, 15, 36, 37, 8, 9, 21, 22, 10, 23, 24, 25, 26, 11, 28, 13, 16, 17, 29, 30, 31, 18, 32, 19, 33, 20, 34, 20, 35 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, 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 }, conformers { { x { { 67642, 10, -4 }, { -864, 10, -3 }, { -49769, 10, -4 }, { -40766, 10, -4 }, { 12297, 10, -4 }, { -4796, 10, -4 }, { -34136, 10, -4 }, { -47319, 10, -4 }, { -23942, 10, -4 }, { -4556, 10, -3 }, { -40078, 10, -4 }, { 28849, 10, -4 }, { 15887, 10, -4 }, { -4665, 10, -3 }, { 1072, 10, -4 }, { 408, 10, -2 }, { 28725, 10, -4 }, { 52828, 10, -4 }, { 40752, 10, -4 }, { 52804, 10, -4 }, { -36394, 10, -4 }, { -29892, 10, -4 }, { -52113, 10, -4 }, { -54158, 10, -4 }, { -21446, 10, -4 }, { -28183, 10, -4 }, { -54319, 10, -4 }, { -35642, 10, -4 }, { 17122, 10, -4 }, { 8314, 10, -4 }, { -48919, 10, -4 }, { 40941, 10, -4 }, { 19401, 10, -4 }, { 62143, 10, -4 }, { 40581, 10, -4 }, { -13548, 10, -4 }, { -337, 10, -4 } }, y { { 20502, 10, -4 }, { -22324, 10, -4 }, { 10061, 10, -4 }, { 28267, 10, -4 }, { -16473, 10, -4 }, { -30349, 10, -4 }, { -13675, 10, -4 }, { -7208, 10, -4 }, { -14753, 10, -4 }, { 6758, 10, -4 }, { 17804, 10, -4 }, { -1835, 10, -4 }, { -929, 10, -3 }, { 23269, 10, -4 }, { -22833, 10, -4 }, { -8119, 10, -4 }, { 11258, 10, -4 }, { -1195, 10, -4 }, { 18181, 10, -4 }, { 11956, 10, -4 }, { -23659, 10, -4 }, { -784, 10, -3 }, { -13588, 10, -4 }, { -6765, 10, -4 }, { -4895, 10, -4 }, { -20747, 10, -4 }, { 4083, 10, -4 }, { 19027, 10, -4 }, { -1614, 10, -3 }, { -1802, 10, -4 }, { 28605, 10, -4 }, { -18366, 10, -4 }, { 16199, 10, -4 }, { -6174, 10, -4 }, { 28422, 10, -4 }, { -35232, 10, -4 }, { -3153, 10, -3 } }, z { { -1528, 10, -4 }, { 7332, 10, -4 }, { -9464, 10, -4 }, { -482, 10, -4 }, { -7649, 10, -4 }, { -17384, 10, -4 }, { 12761, 10, -4 }, { 8315, 10, -4 }, { 1423, 10, -4 }, { 2888, 10, -4 }, { 8372, 10, -4 }, { 2986, 10, -4 }, { 451, 10, -3 }, { -11121, 10, -4 }, { -7522, 10, -4 }, { 6245, 10, -4 }, { -1655, 10, -4 }, { 4842, 10, -4 }, { -3059, 10, -4 }, { 19, 10, -3 }, { 16721, 10, -4 }, { 21038, 10, -4 }, { 783, 10, -4 }, { 1688, 10, -3 }, { -2613, 10, -4 }, { -6694, 10, -4 }, { -16243, 10, -4 }, { 18145, 10, -4 }, { 13015, 10, -4 }, { 7222, 10, -4 }, { -2024, 10, -3 }, { 9855, 10, -4 }, { -4239, 10, -4 }, { 7409, 10, -4 }, { -67, 10, -2 }, { -15851, 10, -4 }, { -26416, 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 "00000AE600000001" }, { 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 { 428834, 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 { 35521, 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 17774729752462380958", "11370993 144 17749104478731260802", "12107183 9 18116701933793146290", "12596602 18 16660929997100772281", "12892183 10 17894355500973457979", "13103583 49 12324529680088292511", "13167372 99 18333729144184561336", "13257819 101 18201442501709709518", "13402501 40 18408602544172125481", "13785724 45 17904758883049899890", "14123255 352 18409166597667962571", "14251732 17 18335138652765007834", "14251764 30 11527361862898007885", "14251764 38 18267587914171587609", "14251764 75 18053671266074577729", "14347329 18 18341891887832612976", "14957384 54 18409442605009036738", "20281389 69 18411138086847152688", "21302155 148 18261118486485598476", "21315764 268 18336545027037388113", "21388113 180 18341897363762817254", "21401589 2 18335430045485584083", "2838139 119 18411130320876381142", "5372103 7 17678715883995470901", "9981440 41 18114187411061897979" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39739, 10, -2 }, { 1562, 10, -2 }, { 333, 10, -2 }, { 112, 10, -2 }, { 857, 10, -2 }, { 15, 10, -2 }, { -22, 10, -2 }, { 1292, 10, -2 }, { 113, 10, -2 }, { -244, 10, -2 }, { -93, 10, -2 }, { -91, 10, -2 }, { -47, 10, -2 }, { 57, 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 { 803953, 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 { 2348, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 282, 41, 261, 47, 63, 256, 139, 39, 341, 275, 167, 35, 319, 68, 53, 79, 127, 280, 28, 272, 122, 310, 138, 49, 220, 176, 189, 162, 185, 342, 303, 105, 164, 153, 257, 95, 75, 186, 264, 217, 97, 107, 81, 229, 52, 267, 335, 316, 88, 236, 154, 178, 287, 125, 313, 136, 64, 51, 149, 140, 5, 200, 180, 93, 230, 187, 59, 270, 289, 15, 277, 4, 292, 215, 210, 179, 297, 208, 146, 14, 221, 174, 253, 92, 173, 6, 333, 33, 231, 301, 76, 293, 172, 251, 7, 113, 132, 161, 320, 24, 284, 175, 323, 336, 177, 110, 339, 248, 194, 74, 241, 205, 288, 306, 104, 118, 334, 46, 25, 258, 273, 216, 286, 207, 131, 238, 147, 126, 298, 50, 84, 182, 223, 318, 228, 300, 199, 32, 196, 325, 291, 213, 263, 274, 16, 262, 67, 29, 150, 121, 252, 285, 141, 62, 30, 206, 70, 43, 192, 225, 20, 10, 143, 102, 312, 170, 73, 266, 44, 198, 135, 155, 26, 243, 89, 255, 142, 38, 343, 224, 145, 2, 37, 72, 112, 169, 235, 211, 13, 315, 324, 326, 278, 165, 276, 27, 340, 160, 114, 58, 120, 80, 129, 271, 279, 214, 237, 60, 329, 227, 159, 260, 171, 328, 345, 283, 245, 123, 249, 87, 244, 77, 166, 11, 40, 268, 119, 36, 57, 69, 307, 130, 234, 226, 19, 321, 294, 137, 99, 184, 183, 302, 22, 181, 233, 197, 168, 117, 18, 128, 90, 296, 83, 188, 152, 281, 124, 144, 337, 55, 308, 134, 309, 106, 332, 259, 304, 250, 66, 327, 61, 317, 103, 56, 148, 190, 111, 133, 12, 203, 116, 85, 299, 193, 311, 48, 295, 254, 212, 42, 31, 34, 65, 86, 202, 21, 232, 94, 338, 163, 91, 195, 204, 344, 246, 3, 314, 8, 201, 240, 322, 151, 156, 219, 54, 108, 115, 157, 242, 45, 96, 17, 247, 222, 269, 331, 158, 23, 100, 239, 191, 71, 98, 78, 305, 218, 265, 9, 109, 101, 82, 209, 330, 290 } } } } }, 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 { "28", "1 -0.18", "10 -0.33", "11 0.08", "12 -0.14", "13 0.39", "14 0.04", "15 0.64", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.37", "20 0.18", "27 0.27", "28 0.15", "3 0.03", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.4", "37 0.4", "4 -0.57", "5 -0.7", "6 -0.85", "8 0.18", "9 0.23" } }, { 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 { "7", "1 3 donor", "1 6 donor", "3 3 4 14 cation", "3 5 6 15 cation", "4 2 7 8 9 hydrophobe", "5 3 4 10 11 14 rings", "6 12 16 17 18 19 20 rings" } } }, count { heavy-atom 20, 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 4 } } }