PC-Compounds ::= { { id { id cid 49795319 }, 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 }, element { cl, s, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24 }, aid2 { 22, 16, 17, 18, 14, 37, 38, 15, 17, 17, 18, 40, 18, 19, 41, 9, 10, 14, 25, 11, 26, 27, 12, 28, 29, 13, 30, 31, 13, 32, 33, 34, 35, 15, 36, 16, 39, 20, 21, 22, 42, 23, 43, 24, 24, 44, 45 }, order { single, single, single, double, single, single, single, single, 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, double, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 14, above 4, top 8, bottom 15, below 36, 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 }, conformers { { x { { -79927, 10, -4 }, { 12198, 10, -4 }, { -11901, 10, -4 }, { 36589, 10, -4 }, { 14265, 10, -4 }, { -7764, 10, -4 }, { -29445, 10, -4 }, { 40516, 10, -4 }, { 43109, 10, -4 }, { 52011, 10, -4 }, { 45729, 10, -4 }, { 54618, 10, -4 }, { 57102, 10, -4 }, { 38456, 10, -4 }, { 26885, 10, -4 }, { 27754, 10, -4 }, { 5733, 10, -4 }, { -16069, 10, -4 }, { -40629, 10, -4 }, { -53289, 10, -4 }, { -38983, 10, -4 }, { -64303, 10, -4 }, { -49998, 10, -4 }, { -62659, 10, -4 }, { 31383, 10, -4 }, { 51742, 10, -4 }, { 3455, 10, -3 }, { 4981, 10, -3 }, { 61187, 10, -4 }, { 48153, 10, -4 }, { 366, 10, -2 }, { 46009, 10, -4 }, { 63267, 10, -4 }, { 66522, 10, -4 }, { 58259, 10, -4 }, { 47532, 10, -4 }, { 34505, 10, -4 }, { 45321, 10, -4 }, { 36473, 10, -4 }, { -12445, 10, -4 }, { -31421, 10, -4 }, { -5456, 10, -3 }, { -29536, 10, -4 }, { -4873, 10, -3 }, { -71151, 10, -4 } }, y { { -9, 10, -4 }, { 32784, 10, -4 }, { -4376, 10, -4 }, { 5926, 10, -4 }, { 10034, 10, -4 }, { 16474, 10, -4 }, { 7838, 10, -4 }, { -5594, 10, -4 }, { -376, 10, -3 }, { -13306, 10, -4 }, { -17106, 10, -4 }, { -26636, 10, -4 }, { -2478, 10, -3 }, { 7923, 10, -4 }, { 1562, 10, -3 }, { 27917, 10, -4 }, { 18206, 10, -4 }, { 5555, 10, -4 }, { -525, 10, -4 }, { 3403, 10, -4 }, { -12714, 10, -4 }, { -4855, 10, -4 }, { -20973, 10, -4 }, { -17043, 10, -4 }, { -11636, 10, -4 }, { 2843, 10, -4 }, { 967, 10, -4 }, { -15589, 10, -4 }, { -7286, 10, -4 }, { -15363, 10, -4 }, { -23186, 10, -4 }, { -33275, 10, -4 }, { -31567, 10, -4 }, { -19359, 10, -4 }, { -34566, 10, -4 }, { 13989, 10, -4 }, { 14888, 10, -4 }, { 2869, 10, -4 }, { 34099, 10, -4 }, { 2412, 10, -3 }, { 16552, 10, -4 }, { 12911, 10, -4 }, { -16467, 10, -4 }, { -30467, 10, -4 }, { -23581, 10, -4 } }, z { { -8066, 10, -4 }, { -8179, 10, -4 }, { 6593, 10, -4 }, { 23824, 10, -4 }, { 3922, 10, -4 }, { -3402, 10, -4 }, { -2891, 10, -4 }, { 2606, 10, -4 }, { -12409, 10, -4 }, { 9232, 10, -4 }, { -1935, 10, -3 }, { 2255, 10, -4 }, { -12682, 10, -4 }, { 9416, 10, -4 }, { 3339, 10, -4 }, { -2842, 10, -4 }, { -1841, 10, -4 }, { 716, 10, -4 }, { -613, 10, -4 }, { -4954, 10, -4 }, { 5968, 10, -4 }, { -2715, 10, -4 }, { 8207, 10, -4 }, { 3866, 10, -4 }, { 3689, 10, -4 }, { -13946, 10, -4 }, { -17353, 10, -4 }, { 19715, 10, -4 }, { 907, 10, -3 }, { -29894, 10, -4 }, { -19134, 10, -4 }, { 3724, 10, -4 }, { 6836, 10, -4 }, { -14165, 10, -4 }, { -17474, 10, -4 }, { 8163, 10, -4 }, { 28232, 10, -4 }, { 28093, 10, -4 }, { -4449, 10, -4 }, { -8194, 10, -4 }, { -7745, 10, -4 }, { -10087, 10, -4 }, { 963, 10, -3 }, { 1333, 10, -3 }, { 5681, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7D0F700000001" }, { 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 { 429323, 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 { 4064, 10, -2 } }, { 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 11743832578081270383", "10316853 100 18411984663060969494", "10554248 39 18336255860538999293", "10638233 991 13190335764968669455", "10981352 41 17989483009282839798", "117089 54 17984432836908992998", "11796584 16 18187922941183861523", "11858739 19 18412261761866126493", "12107183 9 18267594515969455753", "12422481 6 17561083583733952903", "13533116 47 17989207070460749728", "13685833 64 18342175549110973002", "13782708 43 18335701693777931727", "13914758 101 17775288227982708009", "13955234 65 18128537253074572632", "13965767 371 12391505340246945928", "14211702 104 18267306615753396139", "14216079 64 18412824664601346439", "14251740 57 18341333378822432666", "14251764 30 18261674787850413230", "14528608 73 8574438620985459145", "14848178 96 8574712412413214470", "14866123 147 18122911928053320857", "14904525 67 12901812914519225607", "15183329 4 18187363225488669193", "15510800 12 18129098923206763758", "1768 124 17917987291266813007", "17844677 252 18260548952790501457", "18222031 100 18408889525038141504", "193927 3 18413113848553788352", "1979834 28 17418381268279565918", "20397935 70 17775286066838684982", "20567600 234 11815893461932232675", "20645477 70 18261392307793631472", "21130935 74 18270683190434741651", "21279426 13 18187358849054021053", "21682296 61 18343306938018025887", "21781051 124 17386301973321142603", "21796203 349 14618538534722381566", "22061861 79 18410574007201359367", "2215653 11 18407759244417494935", "23016692 55 18040998431673177999", "2303208 19 17822017557766991995", "23081809 10 17703516584098266225", "23559900 14 18335418023940927489", "239999 70 18261390113476741616", "25122255 55 18410579496080113571", "29717793 49 18410571821089658557", "3004659 81 17967811669269104593", "3089732 80 18410862044324245295", "3103668 31 17896592883141528997", "3421961 26 18411135861943784464", "3472631 163 7781507118848358040", "4073 2 17242170378195902705", "439807 62 18187929435037762774", "44317340 157 11530480025759603889", "465052 167 18342461439261355790", "5104073 3 18060142015729455105", "5207 123 18410014329453978037", "5372103 7 15792880973678630054", "54076057 255 14201396084489059725", "5718773 13 18266740178455393938", "59755656 215 18187077335401609727", "6695519 79 17187028898999719713", "7970288 3 18335981952915199538", "86090 222 17559973055748074494", "8988823 20 17131827702888741016", "960060 61 16805323305615204968" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47383, 10, -2 }, { 1949, 10, -2 }, { 315, 10, -2 }, { 133, 10, -2 }, { 2601, 10, -2 }, { 99, 10, -2 }, { -7, 10, -2 }, { -1418, 10, -2 }, { 267, 10, -2 }, { -421, 10, -2 }, { 58, 10, -2 }, { -199, 10, -2 }, { -34, 10, -2 }, { 188, 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 { 976066, 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 { 2736, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 101, 229, 226, 255, 85, 200, 247, 130, 160, 164, 90, 22, 53, 184, 218, 128, 243, 148, 33, 117, 75, 51, 105, 215, 131, 25, 100, 163, 233, 253, 162, 142, 158, 257, 239, 254, 270, 170, 2, 99, 268, 211, 252, 165, 156, 269, 241, 127, 93, 86, 238, 55, 201, 140, 260, 151, 45, 104, 192, 187, 109, 267, 271, 203, 227, 202, 56, 81, 240, 183, 251, 49, 197, 154, 212, 72, 244, 182, 143, 161, 125, 221, 11, 169, 46, 135, 112, 134, 96, 159, 172, 35, 139, 98, 87, 92, 137, 228, 113, 231, 136, 82, 41, 39, 71, 83, 206, 67, 236, 24, 108, 208, 30, 59, 225, 245, 28, 249, 122, 69, 91, 42, 259, 94, 217, 223, 199, 210, 167, 149, 107, 248, 237, 76, 116, 157, 173, 174, 102, 52, 119, 6, 147, 88, 126, 219, 250, 77, 114, 58, 141, 256, 189, 120, 180, 216, 129, 213, 111, 145, 68, 27, 186, 214, 204, 191, 224, 235, 258, 150, 7, 73, 124, 79, 44, 37, 106, 195, 230, 166, 9, 194, 185, 29, 152, 146, 179, 38, 246, 209, 155, 84, 15, 168, 10, 264, 63, 266, 40, 176, 103, 193, 74, 196, 265, 31, 13, 17, 80, 190, 110, 118, 138, 47, 262, 220, 78, 61, 97, 65, 57, 5, 153, 8, 177, 123, 198, 34, 242, 132, 50, 60, 21, 133, 175, 205, 48, 178, 43, 18, 207, 232, 62, 3, 70, 12, 263, 261, 26, 23, 54, 14, 222, 19, 32, 121, 66, 188, 89, 115, 144, 234, 95, 181, 4, 171, 36, 16, 20, 64 } } } } }, 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 { "27", "1 -0.18", "14 0.45", "15 0.05", "16 -0.11", "17 0.44", "18 0.69", "19 0.12", "2 -0.08", "20 -0.15", "21 -0.15", "22 0.18", "23 -0.15", "24 -0.15", "3 -0.57", "37 0.36", "38 0.36", "39 0.15", "4 -0.99", "40 0.37", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 -0.49", "7 -0.55" } }, { 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 { 72, 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 { "8", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 6 donor", "1 7 donor", "5 2 5 15 16 17 rings", "6 19 20 21 22 23 24 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 24, 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 } } }