PC-Compounds ::= { { id { id cid 20923750 }, 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 }, element { cl, f, o, o, o, n, n, 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, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 16, 16, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 24, 25, 25, 26, 26, 27, 27, 27, 28, 29, 30, 30, 30 }, aid2 { 28, 23, 22, 30, 15, 17, 9, 12, 13, 15, 16, 33, 17, 18, 34, 10, 14, 13, 38, 39, 15, 31, 32, 14, 17, 20, 21, 22, 25, 23, 24, 27, 23, 35, 24, 36, 26, 37, 28, 40, 29, 41, 42, 43, 44, 29, 45, 46, 47, 48 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, 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, 48 }, conformers { { x { { -7898, 10, -3 }, { 65482, 10, -4 }, { -4848, 10, -3 }, { 26737, 10, -4 }, { -29448, 10, -4 }, { 6424, 10, -4 }, { 42733, 10, -4 }, { -36067, 10, -4 }, { 2038, 10, -4 }, { -10572, 10, -4 }, { -732, 10, -4 }, { 20147, 10, -4 }, { -2953, 10, -4 }, { -13784, 10, -4 }, { 2999, 10, -3 }, { 54365, 10, -4 }, { -26665, 10, -4 }, { -49589, 10, -4 }, { 77615, 10, -4 }, { 54155, 10, -4 }, { 66199, 10, -4 }, { -5542, 10, -3 }, { 6578, 10, -3 }, { 77824, 10, -4 }, { -56675, 10, -4 }, { -68733, 10, -4 }, { 90073, 10, -4 }, { -69988, 10, -4 }, { -76017, 10, -4 }, { -55459, 10, -4 }, { 22708, 10, -4 }, { 20485, 10, -4 }, { 43773, 10, -4 }, { -32307, 10, -4 }, { 45399, 10, -4 }, { 66509, 10, -4 }, { 86975, 10, -4 }, { -7963, 10, -4 }, { 8187, 10, -4 }, { -52355, 10, -4 }, { -74086, 10, -4 }, { 88071, 10, -4 }, { 94001, 10, -4 }, { 97862, 10, -4 }, { -86384, 10, -4 }, { -58495, 10, -4 }, { -63854, 10, -4 }, { -4844, 10, -3 } }, y { { -1845, 10, -3 }, { 17853, 10, -4 }, { 25504, 10, -4 }, { -3426, 10, -4 }, { -15852, 10, -4 }, { -12301, 10, -4 }, { -9122, 10, -4 }, { 665, 10, -4 }, { -2972, 10, -4 }, { -444, 10, -4 }, { -25373, 10, -4 }, { -17142, 10, -4 }, { -16089, 10, -4 }, { -8397, 10, -4 }, { -9074, 10, -4 }, { -2894, 10, -4 }, { -8264, 10, -4 }, { 2835, 10, -4 }, { 9581, 10, -4 }, { 4515, 10, -4 }, { -4065, 10, -4 }, { 15204, 10, -4 }, { 10752, 10, -4 }, { 2173, 10, -4 }, { -7607, 10, -4 }, { 17196, 10, -4 }, { 16211, 10, -4 }, { -5615, 10, -4 }, { 6786, 10, -4 }, { 37811, 10, -4 }, { -16749, 10, -4 }, { -27618, 10, -4 }, { -14371, 10, -4 }, { 7615, 10, -4 }, { 5883, 10, -4 }, { -9808, 10, -4 }, { 1158, 10, -4 }, { -28069, 10, -4 }, { -30051, 10, -4 }, { -17463, 10, -4 }, { 26535, 10, -4 }, { 26627, 10, -4 }, { 10927, 10, -4 }, { 16321, 10, -4 }, { 847, 10, -3 }, { 42148, 10, -4 }, { 3674, 10, -3 }, { 44859, 10, -4 } }, z { { 16074, 10, -4 }, { 232, 10, -2 }, { -8178, 10, -4 }, { 7247, 10, -4 }, { 11028, 10, -4 }, { -10219, 10, -4 }, { -9045, 10, -4 }, { -406, 10, -3 }, { -18689, 10, -4 }, { -15362, 10, -4 }, { 8235, 10, -4 }, { -11411, 10, -4 }, { -1273, 10, -4 }, { -4714, 10, -4 }, { -3145, 10, -4 }, { -4509, 10, -4 }, { 15, 10, -2 }, { -401, 10, -4 }, { 4546, 10, -4 }, { 7308, 10, -4 }, { -11799, 10, -4 }, { -2556, 10, -4 }, { 11836, 10, -4 }, { -727, 10, -3 }, { 5304, 10, -4 }, { 1099, 10, -4 }, { 9374, 10, -4 }, { 8961, 10, -4 }, { 6858, 10, -4 }, { -9941, 10, -4 }, { -22062, 10, -4 }, { -8279, 10, -4 }, { -17702, 10, -4 }, { -10488, 10, -4 }, { 13494, 10, -4 }, { -21023, 10, -4 }, { -13045, 10, -4 }, { 14835, 10, -4 }, { 9461, 10, -4 }, { 6678, 10, -4 }, { -223, 10, -4 }, { 12105, 10, -4 }, { 18118, 10, -4 }, { 1675, 10, -4 }, { 9662, 10, -4 }, { -353, 10, -4 }, { -16896, 10, -4 }, { -1452, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "013F4566000000CE" }, { 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 { 845223, 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 { 50747, 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 { "10 15 18410573985436534707", "10369192 42 17989210326773837231", "10625338 86 18408321090248355736", "106641 1 18041001773353250987", "11456790 92 18336816517100833360", "11524674 6 12107797328350727849", "11991303 11 16343409678904025308", "12120059 9 11026081342887298024", "12643181 29 9583517607984342093", "12838862 33 17822287943639642229", "13540713 4 16807556276182196902", "13540713 5 16880215556578521374", "13560911 23 17385732396075135189", "13668630 136 8358259246254839156", "13673619 4 11530480039040417598", "13685833 64 11746935391505418670", "13782708 43 8286187358091113565", "14251764 18 16877949351269899287", "14598715 104 18340196414980160809", "14767858 380 14620795985499152174", "15064981 194 16629121181760162194", "15183329 4 14333413354719763062", "15328684 2 17240754043610143512", "1577012 14 17704064110518237894", "1768 4 17918277584027075339", "18335252 114 16988841675127218024", "18603816 31 12685101423426423057", "18643901 69 10303815384632363147", "20281389 69 18413108342632431734", "21130935 74 18041842805112052731", "21792965 270 18198908213017499016", "22224240 67 18113902671192714146", "23559900 14 9438532676695069743", "23576562 1 14835540570722585561", "3663271 9 17749106651968316683", "4093350 32 18340486678177650274", "4403749 210 18408318862130539583", "5104073 3 17823134523931154571", "5385378 56 18114175303696964986", "5470011 282 9871746906542095514", "5758199 1 18334014986304677027", "58902169 19 14764343851698528120", "59682541 35 18411143558625250011", "636775 72 18410292514517986064", "9689198 14 18343584040490792496", "9953998 17 18412553120127243899", "9962374 69 13695876986214167146" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56449, 10, -2 }, { 2942, 10, -2 }, { 252, 10, -2 }, { 146, 10, -2 }, { 198, 10, -1 }, { 178, 10, -2 }, { 17, 10, -2 }, { 1379, 10, -2 }, { 1039, 10, -2 }, { -437, 10, -2 }, { -11, 10, -2 }, { 114, 10, -2 }, { 9, 10, -2 }, { 419, 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 { 1208077, 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 { 3135, 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 { 206, 85, 158, 125, 34, 229, 289, 251, 153, 274, 286, 236, 220, 44, 168, 235, 19, 181, 105, 272, 165, 152, 259, 64, 277, 186, 30, 304, 227, 124, 123, 176, 213, 187, 222, 299, 191, 71, 166, 126, 223, 257, 7, 32, 296, 200, 231, 307, 303, 63, 189, 288, 132, 154, 252, 214, 90, 273, 298, 31, 205, 74, 245, 40, 247, 276, 43, 306, 29, 94, 130, 146, 244, 45, 243, 269, 134, 21, 115, 128, 28, 122, 219, 138, 293, 11, 263, 253, 271, 47, 201, 265, 305, 256, 131, 178, 157, 50, 250, 254, 26, 302, 155, 46, 209, 283, 172, 297, 163, 267, 20, 270, 164, 121, 279, 56, 14, 199, 39, 161, 170, 192, 23, 177, 295, 203, 188, 84, 284, 167, 18, 193, 241, 258, 285, 113, 110, 86, 65, 197, 294, 144, 239, 162, 217, 151, 207, 73, 282, 96, 169, 91, 117, 264, 49, 190, 87, 69, 51, 136, 148, 280, 2, 183, 101, 57, 266, 48, 119, 278, 1, 182, 262, 249, 68, 129, 156, 140, 127, 112, 66, 27, 246, 17, 248, 147, 81, 291, 139, 234, 82, 212, 72, 202, 159, 24, 8, 53, 15, 260, 92, 184, 175, 62, 36, 228, 137, 174, 133, 230, 208, 10, 108, 35, 224, 75, 116, 210, 13, 180, 52, 9, 301, 218, 61, 3, 99, 145, 135, 78, 292, 142, 98, 150, 211, 185, 196, 107, 221, 204, 240, 77, 255, 198, 226, 143, 287, 42, 171, 118, 59, 80, 238, 12, 225, 88, 5, 76, 16, 22, 25, 6, 233, 300, 70, 58, 54, 195, 261, 89, 38, 103, 308, 120, 33, 179, 97, 109, 60, 37, 41, 93, 100, 215, 114, 55, 160, 232, 281, 79, 83, 106, 141, 104, 194, 95, 102, 149, 242, 290, 216, 275, 173, 268, 67, 4, 237, 111 } } } } }, 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 { "40", "1 -0.18", "10 -0.23", "11 -0.88", "12 0.32", "13 -0.07", "14 0.14", "15 0.57", "16 0.12", "17 0.72", "18 0.12", "19 -0.14", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.08", "23 0.19", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.14", "28 0.18", "29 -0.15", "3 -0.36", "30 0.28", "33 0.37", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.4", "39 0.4", "4 -0.57", "40 0.15", "41 0.15", "45 0.15", "5 -0.57", "6 0.31", "7 -0.55", "8 -0.55", "9 -0.42" } }, { 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 { "10", "1 11 cation", "1 11 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 donor", "5 6 9 10 13 14 rings", "6 16 19 20 21 23 24 rings", "6 18 22 25 26 28 29 rings" } } }, count { heavy-atom 30, 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 14 } } }