PC-Compounds ::= { { id { id cid 53347965 }, 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, 58, 59, 60, 61, 62 }, element { o, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 20, 21, 28, 31, 30, 32, 11, 14, 20, 15, 21, 48, 8, 9, 23, 24, 10, 24, 12, 13, 33, 13, 34, 35, 36, 37, 21, 22, 38, 16, 17, 39, 18, 40, 41, 19, 42, 43, 19, 44, 45, 46, 47, 23, 49, 50, 51, 52, 53, 25, 26, 27, 28, 54, 29, 55, 30, 30, 56, 57, 58, 59, 60, 61, 62 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 21, bottom 22, below 38, 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, 58, 59, 60, 61, 62 }, conformers { { x { { -14865, 10, -4 }, { -35642, 10, -4 }, { 47758, 10, -4 }, { 70795, 10, -4 }, { -34286, 10, -4 }, { -3948, 10, -3 }, { 2387, 10, -4 }, { 10554, 10, -4 }, { 8079, 10, -4 }, { 20884, 10, -4 }, { -40668, 10, -4 }, { -44526, 10, -4 }, { -55153, 10, -4 }, { -42902, 10, -4 }, { -36491, 10, -4 }, { -21887, 10, -4 }, { -43962, 10, -4 }, { -2128, 10, -3 }, { -35536, 10, -4 }, { -2037, 10, -3 }, { -38797, 10, -4 }, { -42083, 10, -4 }, { -12354, 10, -4 }, { 22035, 10, -4 }, { 34529, 10, -4 }, { 3513, 10, -3 }, { 46094, 10, -4 }, { 47294, 10, -4 }, { 58258, 10, -4 }, { 58859, 10, -4 }, { 35493, 10, -4 }, { 82134, 10, -4 }, { -37163, 10, -4 }, { -42892, 10, -4 }, { -43182, 10, -4 }, { -60917, 10, -4 }, { -61184, 10, -4 }, { -53342, 10, -4 }, { -3903, 10, -3 }, { -14945, 10, -4 }, { -19087, 10, -4 }, { -44235, 10, -4 }, { -54271, 10, -4 }, { -1782, 10, -3 }, { -1428, 10, -3 }, { -36042, 10, -4 }, { -39188, 10, -4 }, { -41812, 10, -4 }, { -32412, 10, -4 }, { -49584, 10, -4 }, { -44107, 10, -4 }, { -13002, 10, -4 }, { -15719, 10, -4 }, { 25944, 10, -4 }, { 45931, 10, -4 }, { 66824, 10, -4 }, { 37723, 10, -4 }, { 28179, 10, -4 }, { 31517, 10, -4 }, { 90747, 10, -4 }, { 84371, 10, -4 }, { 81034, 10, -4 } }, y { { -11064, 10, -4 }, { 9459, 10, -4 }, { 25158, 10, -4 }, { 10624, 10, -4 }, { -12521, 10, -4 }, { 14812, 10, -4 }, { -20033, 10, -4 }, { -9425, 10, -4 }, { -31992, 10, -4 }, { -29258, 10, -4 }, { -1571, 10, -3 }, { -29798, 10, -4 }, { -19574, 10, -4 }, { -8034, 10, -4 }, { 28881, 10, -4 }, { 31844, 10, -4 }, { 37016, 10, -4 }, { 32724, 10, -4 }, { 35624, 10, -4 }, { -13734, 10, -4 }, { 6156, 10, -4 }, { -17259, 10, -4 }, { -18599, 10, -4 }, { -15703, 10, -4 }, { -8919, 10, -4 }, { 4978, 10, -4 }, { -16213, 10, -4 }, { 11583, 10, -4 }, { -9608, 10, -4 }, { 4289, 10, -4 }, { 31862, 10, -4 }, { 2435, 10, -4 }, { -9344, 10, -4 }, { -3753, 10, -3 }, { -33035, 10, -4 }, { -15908, 10, -4 }, { -21616, 10, -4 }, { -7225, 10, -4 }, { 32227, 10, -4 }, { 24346, 10, -4 }, { 41562, 10, -4 }, { 47564, 10, -4 }, { 33686, 10, -4 }, { 2323, 10, -3 }, { 40496, 10, -4 }, { 4466, 10, -3 }, { 27291, 10, -4 }, { 11049, 10, -4 }, { -17033, 10, -4 }, { -14379, 10, -4 }, { -2763, 10, -3 }, { -11457, 10, -4 }, { -28504, 10, -4 }, { 1032, 10, -3 }, { -27051, 10, -4 }, { -15913, 10, -4 }, { 42573, 10, -4 }, { 30507, 10, -4 }, { 29036, 10, -4 }, { 9113, 10, -4 }, { -4336, 10, -4 }, { -287, 10, -3 } }, z { { 13283, 10, -4 }, { 26365, 10, -4 }, { -1801, 10, -4 }, { 371, 10, -3 }, { 624, 10, -4 }, { 4111, 10, -4 }, { -657, 10, -3 }, { -5911, 10, -4 }, { -4524, 10, -4 }, { -2349, 10, -4 }, { -12082, 10, -4 }, { -15524, 10, -4 }, { -1274, 10, -3 }, { 11243, 10, -4 }, { 5162, 10, -4 }, { 1965, 10, -4 }, { -5329, 10, -4 }, { -13276, 10, -4 }, { -17978, 10, -4 }, { 2577, 10, -4 }, { 14952, 10, -4 }, { 23306, 10, -4 }, { -9432, 10, -4 }, { -3245, 10, -4 }, { -1461, 10, -4 }, { -2497, 10, -4 }, { 1302, 10, -4 }, { -767, 10, -4 }, { 3029, 10, -4 }, { 1996, 10, -4 }, { -4646, 10, -4 }, { 6505, 10, -4 }, { -20151, 10, -4 }, { -8116, 10, -4 }, { -2577, 10, -3 }, { -21162, 10, -4 }, { -3991, 10, -4 }, { 8128, 10, -4 }, { 15278, 10, -4 }, { 5894, 10, -4 }, { 6218, 10, -4 }, { -2327, 10, -4 }, { -6893, 10, -4 }, { -17525, 10, -4 }, { -16506, 10, -4 }, { -24136, 10, -4 }, { -24095, 10, -4 }, { -5031, 10, -4 }, { 28409, 10, -4 }, { 30764, 10, -4 }, { 20414, 10, -4 }, { -17695, 10, -4 }, { -12622, 10, -4 }, { -4655, 10, -4 }, { 2165, 10, -4 }, { 515, 10, -3 }, { -5111, 10, -4 }, { 3396, 10, -4 }, { -14454, 10, -4 }, { 7567, 10, -4 }, { -181, 10, -3 }, { 16025, 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 "032E067D00000001" }, { 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 { 93127, 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 { 45676, 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 { "10670039 82 18271802458437091538", "10864689 126 17833556691434673372", "11061554 47 18059569266317495176", "11101153 10 18339640152432633765", "14950920 106 17458632262957917058", "15264996 74 18270942597484487677", "15419008 145 18335686244986153744", "15513586 35 18124047972477523777", "17686467 74 17985536986757790290", "17899979 19 18339639066512848335", "21049683 271 18127963317169658655", "21315764 268 18190467043528781387", "2838139 119 18411701023947567338", "3459 110 18408322159610641356", "3459 39 18059276718091389466", "3552219 110 17773887570412779107", "376196 1 17105936116138216349", "4144715 1 18188503371670657986", "437795 96 18188768327886961764", "4742675 86 18261380165952390573", "484985 159 9367336042910462061", "497634 4 17418097628908408131", "508706 21 18260830384215990225", "6371009 1 18339353175771589444", "6608658 132 18196378245208905014" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60518, 10, -2 }, { 1718, 10, -2 }, { 489, 10, -2 }, { 158, 10, -2 }, { 2857, 10, -2 }, { 365, 10, -2 }, { 65, 10, -2 }, { 277, 10, -2 }, { 206, 10, -2 }, { -567, 10, -2 }, { -195, 10, -2 }, { -321, 10, -2 }, { -16, 10, -2 }, { -8, 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 { 1274616, 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 { 3427, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 17, 38, 187, 213, 199, 261, 7, 243, 256, 147, 57, 30, 136, 66, 163, 113, 175, 168, 267, 119, 222, 70, 50, 161, 118, 170, 190, 196, 124, 215, 99, 49, 64, 273, 6, 182, 52, 241, 133, 159, 255, 32, 96, 246, 201, 171, 67, 101, 158, 247, 179, 167, 260, 203, 134, 153, 229, 126, 87, 216, 14, 250, 152, 225, 34, 45, 44, 162, 169, 228, 65, 166, 214, 185, 9, 183, 210, 248, 192, 35, 114, 131, 12, 209, 79, 212, 155, 271, 33, 176, 53, 18, 42, 100, 139, 103, 146, 204, 240, 219, 202, 61, 37, 127, 75, 107, 145, 194, 253, 227, 258, 245, 69, 200, 232, 208, 60, 265, 180, 188, 26, 181, 242, 254, 84, 120, 125, 130, 112, 189, 92, 226, 46, 220, 144, 235, 4, 104, 149, 236, 13, 25, 31, 97, 47, 59, 193, 262, 117, 56, 72, 205, 63, 82, 264, 24, 272, 10, 74, 73, 151, 251, 122, 116, 43, 41, 109, 237, 78, 259, 197, 19, 22, 141, 249, 234, 177, 154, 206, 129, 91, 174, 191, 115, 269, 198, 106, 55, 224, 160, 77, 23, 39, 105, 148, 137, 83, 138, 244, 29, 8, 223, 27, 121, 263, 268, 85, 230, 123, 71, 86, 252, 211, 217, 135, 68, 266, 102, 128, 98, 173, 186, 110, 238, 20, 233, 257, 132, 2, 94, 172, 274, 80, 239, 76, 11, 93, 111, 88, 150, 58, 36, 81, 231, 218, 142, 51, 62, 143, 140, 165, 54, 16, 28, 5, 40, 48, 89, 156, 178, 95, 90, 3, 221, 164, 108, 195, 157, 15, 270, 207, 184, 21 } } } } }, 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 { "36", "1 -0.57", "10 -0.23", "11 0.05", "12 -0.2", "13 -0.2", "14 0.36", "15 0.3", "2 -0.57", "20 0.57", "21 0.57", "23 0.32", "24 0.46", "25 0.05", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.36", "30 0.08", "31 0.28", "32 0.28", "33 0.1", "34 0.1", "35 0.1", "36 0.1", "37 0.1", "4 -0.36", "48 0.37", "5 -0.51", "54 0.15", "55 0.15", "56 0.15", "6 -0.73", "7 0.58", "8 -0.71", "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 { 126, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "3 8 10 24 cation", "5 15 16 17 18 19 rings", "5 7 8 9 10 24 rings", "6 25 26 27 28 29 30 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 } } }