PC-Compounds ::= { { id { id cid 68453095 }, 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 }, element { f, f, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 21, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 25, 29, 22, 24, 18, 46, 20, 10, 14, 37, 15, 17, 20, 14, 15, 14, 19, 11, 12, 30, 13, 31, 32, 13, 33, 34, 35, 36, 16, 19, 21, 18, 38, 39, 23, 40, 41, 22, 22, 42, 43, 44, 45, 25, 26, 27, 28, 47, 29, 48, 29, 49 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 18, above 4, top 17, bottom 23, below 40, 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 }, conformers { { x { { -4928, 10, -3 }, { -64221, 10, -4 }, { -29192, 10, -4 }, { 33859, 10, -4 }, { -1072, 10, -3 }, { 42346, 10, -4 }, { 7162, 10, -4 }, { 25024, 10, -4 }, { 20536, 10, -4 }, { 5283, 10, -3 }, { 66009, 10, -4 }, { 52331, 10, -4 }, { 67676, 10, -4 }, { 28619, 10, -4 }, { 11837, 10, -4 }, { 2583, 10, -4 }, { 17107, 10, -4 }, { 21253, 10, -4 }, { 7522, 10, -4 }, { -629, 10, -3 }, { -11507, 10, -4 }, { -1582, 10, -3 }, { 11084, 10, -4 }, { -37901, 10, -4 }, { -48039, 10, -4 }, { -36655, 10, -4 }, { -56928, 10, -4 }, { -45544, 10, -4 }, { -55681, 10, -4 }, { 53986, 10, -4 }, { 64926, 10, -4 }, { 73763, 10, -4 }, { 48708, 10, -4 }, { 47154, 10, -4 }, { 71935, 10, -4 }, { 73098, 10, -4 }, { 44722, 10, -4 }, { 25775, 10, -4 }, { 1318, 10, -3 }, { 22554, 10, -4 }, { 101, 10, -3 }, { -18293, 10, -4 }, { 1291, 10, -4 }, { 1446, 10, -3 }, { 9954, 10, -4 }, { 36424, 10, -4 }, { -28877, 10, -4 }, { -64818, 10, -4 }, { -4459, 10, -3 } }, y { { 13338, 10, -4 }, { 7774, 10, -4 }, { -5028, 10, -4 }, { -32555, 10, -4 }, { -25303, 10, -4 }, { 19244, 10, -4 }, { -11205, 10, -4 }, { 4186, 10, -4 }, { 27638, 10, -4 }, { 9643, 10, -4 }, { 15287, 10, -4 }, { 412, 10, -4 }, { 184, 10, -3 }, { 16921, 10, -4 }, { 2011, 10, -4 }, { 12344, 10, -4 }, { -21887, 10, -4 }, { -25924, 10, -4 }, { 25007, 10, -4 }, { -14067, 10, -4 }, { 9838, 10, -4 }, { -2561, 10, -4 }, { -35398, 10, -4 }, { -1842, 10, -4 }, { 7472, 10, -4 }, { -7908, 10, -4 }, { 10721, 10, -4 }, { -4656, 10, -4 }, { 4658, 10, -4 }, { 4435, 10, -4 }, { 23843, 10, -4 }, { 17576, 10, -4 }, { -9738, 10, -4 }, { 454, 10, -3 }, { 2411, 10, -4 }, { -5731, 10, -4 }, { 28972, 10, -4 }, { -18562, 10, -4 }, { -30567, 10, -4 }, { -17235, 10, -4 }, { 33686, 10, -4 }, { 18302, 10, -4 }, { -30658, 10, -4 }, { -38634, 10, -4 }, { -44489, 10, -4 }, { -34943, 10, -4 }, { -15257, 10, -4 }, { 17972, 10, -4 }, { -939, 10, -3 } }, z { { -17854, 10, -4 }, { 26714, 10, -4 }, { -13643, 10, -4 }, { 3891, 10, -4 }, { -14155, 10, -4 }, { 556, 10, -4 }, { -9314, 10, -4 }, { -431, 10, -3 }, { -1278, 10, -4 }, { 646, 10, -4 }, { 6351, 10, -4 }, { 12998, 10, -4 }, { 13733, 10, -4 }, { -1792, 10, -4 }, { -656, 10, -3 }, { -6277, 10, -4 }, { -9529, 10, -4 }, { 4578, 10, -4 }, { -3573, 10, -4 }, { -11736, 10, -4 }, { -8714, 10, -4 }, { -11306, 10, -4 }, { 10796, 10, -4 }, { -3617, 10, -4 }, { -5871, 10, -4 }, { 8883, 10, -4 }, { 4376, 10, -4 }, { 1913, 10, -3 }, { 16875, 10, -4 }, { -8928, 10, -4 }, { 13129, 10, -4 }, { -101, 10, -3 }, { 11208, 10, -4 }, { 21742, 10, -4 }, { 2378, 10, -3 }, { 7953, 10, -4 }, { 2207, 10, -4 }, { -15389, 10, -4 }, { -14967, 10, -4 }, { 11106, 10, -4 }, { -3151, 10, -4 }, { -8475, 10, -4 }, { 11919, 10, -4 }, { 20704, 10, -4 }, { 4787, 10, -4 }, { 12962, 10, -4 }, { 10779, 10, -4 }, { 2622, 10, -4 }, { 28857, 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 "041482E700000001" }, { 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 { 826148, 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 { 50781, 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 { "10042902 136 14490761229459985625", "10906281 52 18198630024566202660", "1100329 8 18268138941638868324", "11089746 13 17203603817597195696", "11578080 2 16228832729064244606", "12422481 6 18335411366461745030", "12633257 1 18041847323759740379", "13140716 1 18195242449924453404", "13782708 43 13768466667013983760", "14466204 15 18340764939927421088", "14739800 52 16630521800201444442", "14765038 42 18268992154346479088", "14790565 3 18264486368354044692", "14840074 17 18412537717688386728", "15420108 30 18131066039233650263", "16994733 274 16343410800607764424", "17492 54 10807934916622437458", "17913733 40 18411419513941159850", "20511986 3 17631462181062972753", "20739085 24 18269010695065908533", "21033648 29 17968099664918547229", "21403212 168 18343298167430822853", "21623969 137 18186519899732392634", "21756936 100 17274826887226633631", "21781051 124 17822307768892377018", "21781055 127 17988375819335076712", "22182313 1 18337667491096871876", "23559900 14 17459478753752046295", "2838139 119 15482669104228018705", "3178227 256 18334298690954989936", "3411729 13 18341619191505122318", "3680242 22 18409158910230455658", "392239 28 18260537901776553850", "4093350 32 17275111591997963958", "465052 167 17385722500522868912", "5104073 3 18196644319103051584", "5385378 56 18130795525218882142", "58260988 521 17821732741121361906", "7226269 152 17561086942346241088" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54473, 10, -2 }, { 1502, 10, -2 }, { 313, 10, -2 }, { 168, 10, -2 }, { 84, 10, -2 }, { 237, 10, -2 }, { -62, 10, -2 }, { -68, 10, -1 }, { -941, 10, -2 }, { 314, 10, -2 }, { 5, 10, -2 }, { -233, 10, -2 }, { 21, 10, -2 }, { -12, 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 { 1182248, 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 { 2988, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 119, 203, 145, 256, 90, 174, 49, 132, 48, 105, 222, 190, 136, 236, 182, 255, 173, 84, 62, 225, 12, 216, 95, 162, 177, 193, 261, 231, 233, 253, 230, 55, 121, 58, 201, 168, 131, 234, 99, 148, 189, 207, 39, 260, 125, 215, 228, 198, 41, 200, 32, 152, 153, 164, 64, 113, 110, 220, 96, 204, 79, 75, 54, 197, 28, 163, 192, 100, 184, 226, 232, 34, 154, 229, 176, 213, 30, 151, 128, 237, 114, 221, 243, 254, 45, 53, 65, 116, 179, 36, 212, 246, 78, 112, 50, 127, 104, 107, 29, 169, 186, 103, 167, 208, 40, 17, 51, 146, 102, 224, 239, 25, 91, 156, 66, 240, 93, 155, 33, 191, 209, 46, 120, 10, 161, 73, 217, 206, 86, 150, 214, 188, 171, 211, 22, 60, 218, 133, 26, 77, 227, 172, 85, 241, 126, 19, 248, 89, 42, 142, 187, 258, 249, 244, 83, 141, 138, 195, 109, 250, 38, 67, 111, 108, 13, 5, 81, 57, 147, 140, 6, 15, 166, 143, 74, 56, 252, 118, 130, 185, 144, 175, 14, 4, 180, 223, 257, 219, 43, 23, 183, 157, 92, 68, 235, 59, 72, 94, 158, 149, 117, 135, 11, 124, 181, 18, 115, 80, 159, 238, 16, 178, 98, 52, 160, 71, 194, 205, 137, 70, 245, 251, 69, 202, 165, 24, 7, 37, 87, 247, 259, 21, 139, 82, 97, 2, 123, 122, 106, 196, 3, 63, 88, 199, 210, 35, 44, 47, 27, 31, 9, 76, 129, 8, 20, 242, 61, 170, 101, 134 } } } } }, 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 { "32", "1 -0.19", "10 0.25", "14 0.72", "15 0.43", "16 0.03", "17 0.3", "18 0.28", "19 0.16", "2 -0.19", "20 0.62", "21 -0.18", "22 0.09", "24 0.08", "25 0.19", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.19", "3 -0.16", "37 0.4", "4 -0.68", "41 0.15", "42 0.15", "46 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "6 -0.75", "7 -0.48", "8 -0.62", "9 -0.62" } }, { 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 { 68, 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 donor", "4 10 11 12 13 rings", "4 6 8 9 14 cation", "6 24 25 26 27 28 29 rings", "6 7 15 16 20 21 22 rings", "6 8 9 14 15 16 19 rings" } } }, count { heavy-atom 29, 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 5 } } }