PC-Compounds ::= { { id { id cid 70786990 }, 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, o, o, o, n, n, n, n, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 22, 22, 23, 23, 24 }, aid2 { 19, 14, 15, 21, 10, 13, 14, 12, 15, 18, 9, 21, 39, 21, 44, 45, 11, 14, 25, 12, 26, 27, 16, 17, 28, 29, 30, 15, 31, 32, 33, 34, 35, 36, 37, 38, 19, 20, 22, 23, 40, 24, 41, 24, 42, 43 }, order { single, double, 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, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 7, top 11, bottom 14, below 25, 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 { { 34188, 10, -4 }, { -25715, 10, -4 }, { 16586, 10, -4 }, { -42802, 10, -4 }, { -7731, 10, -4 }, { 20591, 10, -4 }, { -42517, 10, -4 }, { -59329, 10, -4 }, { -30547, 10, -4 }, { 1693, 10, -4 }, { -32685, 10, -4 }, { 14434, 10, -4 }, { -2605, 10, -4 }, { -21212, 10, -4 }, { 12515, 10, -4 }, { -38597, 10, -4 }, { -41985, 10, -4 }, { 34992, 10, -4 }, { 42152, 10, -4 }, { 4175, 10, -3 }, { -47741, 10, -4 }, { 56069, 10, -4 }, { 55669, 10, -4 }, { 62828, 10, -4 }, { -27014, 10, -4 }, { -2567, 10, -4 }, { 362, 10, -3 }, { -23059, 10, -4 }, { 21484, 10, -4 }, { 12334, 10, -4 }, { -6433, 10, -4 }, { -6554, 10, -4 }, { -40054, 10, -4 }, { -31909, 10, -4 }, { -48369, 10, -4 }, { -42966, 10, -4 }, { -37983, 10, -4 }, { -52026, 10, -4 }, { -47085, 10, -4 }, { 36344, 10, -4 }, { 61798, 10, -4 }, { 60931, 10, -4 }, { 73665, 10, -4 }, { -63265, 10, -4 }, { -64269, 10, -4 } }, y { { -25543, 10, -4 }, { 9124, 10, -4 }, { -8925, 10, -4 }, { -23653, 10, -4 }, { 1938, 10, -4 }, { 1843, 10, -4 }, { -1975, 10, -4 }, { -1662, 10, -3 }, { 2542, 10, -4 }, { 2515, 10, -4 }, { 15318, 10, -4 }, { 9254, 10, -4 }, { -3111, 10, -4 }, { 4841, 10, -4 }, { -3874, 10, -4 }, { 26523, 10, -4 }, { 12687, 10, -4 }, { 1738, 10, -4 }, { -10213, 10, -4 }, { 13937, 10, -4 }, { -14803, 10, -4 }, { -9965, 10, -4 }, { 14187, 10, -4 }, { 2236, 10, -4 }, { -5497, 10, -4 }, { 7933, 10, -4 }, { -7787, 10, -4 }, { 18831, 10, -4 }, { 9863, 10, -4 }, { 194, 10, -2 }, { -13324, 10, -4 }, { 3018, 10, -4 }, { 35518, 10, -4 }, { 29403, 10, -4 }, { 23939, 10, -4 }, { 21674, 10, -4 }, { 4711, 10, -4 }, { 9752, 10, -4 }, { 4155, 10, -4 }, { 23356, 10, -4 }, { -19187, 10, -4 }, { 23686, 10, -4 }, { 2431, 10, -4 }, { -919, 10, -3 }, { -25481, 10, -4 } }, z { { -2, 10, -2 }, { -19169, 10, -4 }, { 18857, 10, -4 }, { 5048, 10, -4 }, { -6262, 10, -4 }, { -1581, 10, -4 }, { -3398, 10, -4 }, { -925, 10, -3 }, { 3124, 10, -4 }, { -1726, 10, -3 }, { 1129, 10, -3 }, { -1262, 10, -3 }, { 6378, 10, -4 }, { -8518, 10, -4 }, { 8349, 10, -4 }, { 2662, 10, -4 }, { 23186, 10, -4 }, { -679, 10, -4 }, { 6, 10, -4 }, { -472, 10, -4 }, { -1916, 10, -4 }, { 898, 10, -4 }, { 421, 10, -4 }, { 1106, 10, -4 }, { 9612, 10, -4 }, { -25763, 10, -4 }, { -20486, 10, -4 }, { 15194, 10, -4 }, { -20989, 10, -4 }, { -9022, 10, -4 }, { 7527, 10, -4 }, { 14534, 10, -4 }, { 8763, 10, -4 }, { -5496, 10, -4 }, { -153, 10, -3 }, { 2937, 10, -3 }, { 29534, 10, -4 }, { 19946, 10, -4 }, { -10086, 10, -4 }, { -912, 10, -4 }, { 1444, 10, -4 }, { 603, 10, -4 }, { 1807, 10, -4 }, { -14924, 10, -4 }, { -9156, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04381FAE00000001" }, { 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 { 83162, 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 { 40646, 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 { "10366900 7 16805316704108377481", "10595046 47 18413671318302850928", "10912923 1 18341613698495080506", "11315181 36 18335421296225861645", "11370993 144 18117282453935093453", "11552529 35 18200870781359632095", "12107183 9 17765438638699788458", "12236239 1 18412261739853232916", "12596602 18 18273215296455605480", "13073987 5 18201718444842298194", "13167823 11 18343018878597948582", "13583140 156 17846489301602664177", "13782708 43 17531526465597798666", "13862211 1 17168135746334140578", "14787075 74 18040719216282249596", "15788980 27 8142082074257282228", "15880784 105 18334857220721911993", "17349148 13 14418428663067900720", "17834072 33 18411417323766197542", "17844677 252 18272375282341140568", "18222031 100 16877657981210570628", "19377110 9 18341065093732551017", "200 152 17895188931176915869", "20645477 70 18412827950562850014", "21033648 29 15410890721724057611", "21065198 48 18343303643313554694", "21130935 74 18410848825522691098", "23402539 116 18272369741896671184", "23559900 14 18264761233423240985", "23569943 247 17898283910544748850", "314173 85 16877947118008244620", "3633792 109 18260818294784898575", "4325135 7 18409165545448623342", "4340502 62 18202279234775699422", "497634 4 18409727357425543997", "5104073 3 18272930492910993258", "542803 24 17918276433276688768", "5924683 9 18411421713570797231", "6913067 236 15864341463608489958", "7495541 125 17703788167158425160", "8272917 22 18129949953991379182", "9849439 229 16840252398097609841" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45825, 10, -2 }, { 1447, 10, -2 }, { 217, 10, -2 }, { 147, 10, -2 }, { 397, 10, -2 }, { 44, 10, -2 }, { -13, 10, -2 }, { 139, 10, -2 }, { -131, 10, -2 }, { -163, 10, -2 }, { -28, 10, -2 }, { -142, 10, -2 }, { -34, 10, -2 }, { -116, 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 { 945239, 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 { 2618, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 284, 300, 117, 305, 189, 73, 249, 75, 199, 147, 243, 193, 251, 81, 45, 121, 119, 258, 229, 40, 89, 272, 52, 307, 18, 154, 166, 159, 32, 136, 207, 292, 212, 235, 11, 79, 50, 239, 141, 302, 191, 39, 184, 112, 116, 110, 224, 109, 132, 218, 70, 289, 28, 287, 225, 174, 238, 130, 267, 180, 250, 34, 178, 197, 295, 274, 115, 139, 210, 64, 304, 283, 216, 242, 169, 76, 245, 168, 217, 208, 111, 161, 296, 194, 256, 163, 188, 58, 201, 257, 63, 151, 200, 290, 144, 137, 182, 187, 247, 222, 264, 276, 192, 271, 234, 252, 38, 277, 104, 124, 142, 281, 227, 280, 202, 96, 303, 190, 177, 237, 196, 171, 87, 291, 254, 214, 131, 26, 150, 220, 48, 67, 60, 128, 298, 203, 282, 19, 286, 6, 134, 158, 25, 74, 183, 288, 301, 236, 108, 228, 160, 44, 308, 195, 179, 57, 248, 246, 206, 55, 244, 226, 148, 175, 7, 155, 13, 231, 138, 86, 221, 36, 143, 140, 80, 266, 129, 176, 41, 198, 215, 21, 118, 113, 102, 165, 92, 107, 72, 3, 94, 211, 114, 16, 223, 106, 260, 37, 97, 120, 82, 156, 17, 100, 186, 162, 33, 122, 61, 253, 209, 299, 29, 270, 145, 146, 126, 24, 9, 65, 27, 84, 71, 293, 219, 101, 152, 133, 10, 263, 83, 164, 20, 14, 22, 240, 205, 51, 309, 273, 91, 255, 105, 157, 230, 4, 204, 259, 23, 294, 181, 88, 98, 149, 153, 46, 66, 170, 135, 12, 285, 31, 185, 47, 90, 167, 232, 275, 233, 279, 268, 56, 85, 69, 78, 306, 77, 213, 49, 241, 172, 68, 62, 103, 173, 265, 123, 15, 99, 262, 53, 54, 278, 42, 93, 125, 127, 35, 30, 261, 43, 95, 8, 2, 5, 297, 269, 59 } } } } }, 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 0.3", "12 0.3", "13 0.36", "14 0.57", "15 0.57", "18 0.12", "19 0.18", "2 -0.57", "20 -0.15", "21 0.69", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.57", "39 0.37", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.37", "5 -0.66", "6 -0.48", "7 -0.73", "8 -0.8", "9 0.36" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "1 8 donor", "3 11 16 17 hydrophobe", "6 18 19 20 22 23 24 rings", "6 5 6 10 12 13 15 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 6 } } }