PC-Compounds ::= { { id { id cid 20923752 }, 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, 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, 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, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 16, 16, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 29, 29, 29 }, aid2 { 26, 28, 18, 29, 15, 17, 8, 12, 13, 15, 16, 32, 9, 14, 17, 19, 33, 13, 35, 36, 15, 30, 31, 14, 17, 18, 20, 21, 24, 25, 22, 34, 23, 37, 23, 38, 39, 26, 40, 27, 41, 28, 28, 42, 43, 44, 45 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -83345, 10, -4 }, { -89591, 10, -4 }, { 70023, 10, -4 }, { 25466, 10, -4 }, { -27014, 10, -4 }, { 7591, 10, -4 }, { 4376, 10, -3 }, { 1645, 10, -4 }, { -11181, 10, -4 }, { -36322, 10, -4 }, { 2403, 10, -4 }, { 21705, 10, -4 }, { -1232, 10, -4 }, { -1273, 10, -3 }, { 30288, 10, -4 }, { 54852, 10, -4 }, { -25827, 10, -4 }, { 67702, 10, -4 }, { -49783, 10, -4 }, { 5255, 10, -3 }, { 78536, 10, -4 }, { 63384, 10, -4 }, { 76377, 10, -4 }, { -58802, 10, -4 }, { -54219, 10, -4 }, { -72257, 10, -4 }, { -67674, 10, -4 }, { -76693, 10, -4 }, { 70387, 10, -4 }, { 2361, 10, -3 }, { 24367, 10, -4 }, { 46092, 10, -4 }, { -33888, 10, -4 }, { 42852, 10, -4 }, { 11926, 10, -4 }, { -4306, 10, -4 }, { 88687, 10, -4 }, { 61721, 10, -4 }, { 84812, 10, -4 }, { -55337, 10, -4 }, { -47911, 10, -4 }, { -71144, 10, -4 }, { 71888, 10, -4 }, { 78721, 10, -4 }, { 6096, 10, -3 } }, y { { 16007, 10, -4 }, { 3668, 10, -4 }, { -12815, 10, -4 }, { 10474, 10, -4 }, { -11558, 10, -4 }, { -8036, 10, -4 }, { -329, 10, -3 }, { -1645, 10, -4 }, { -241, 10, -4 }, { -148, 10, -4 }, { -17266, 10, -4 }, { -10968, 10, -4 }, { -10888, 10, -4 }, { -5842, 10, -4 }, { 137, 10, -4 }, { 4364, 10, -4 }, { -6111, 10, -4 }, { -599, 10, -4 }, { 831, 10, -4 }, { 1679, 10, -3 }, { 7061, 10, -4 }, { 24451, 10, -4 }, { 19585, 10, -4 }, { 7178, 10, -4 }, { -4535, 10, -4 }, { 8158, 10, -4 }, { -3551, 10, -4 }, { 2794, 10, -4 }, { -24006, 10, -4 }, { -20346, 10, -4 }, { -12474, 10, -4 }, { -12296, 10, -4 }, { 3958, 10, -4 }, { 21285, 10, -4 }, { -20206, 10, -4 }, { -19345, 10, -4 }, { 3341, 10, -4 }, { 34206, 10, -4 }, { 25551, 10, -4 }, { 11363, 10, -4 }, { -9594, 10, -4 }, { -772, 10, -3 }, { -33036, 10, -4 }, { -23046, 10, -4 }, { -24971, 10, -4 } }, z { { -16013, 10, -4 }, { 10212, 10, -4 }, { -6899, 10, -4 }, { 1115, 10, -4 }, { 14173, 10, -4 }, { -8577, 10, -4 }, { -4123, 10, -4 }, { -18781, 10, -4 }, { -15616, 10, -4 }, { -3983, 10, -4 }, { 1268, 10, -3 }, { -917, 10, -3 }, { 1383, 10, -4 }, { -3491, 10, -4 }, { -3399, 10, -4 }, { 194, 10, -4 }, { 3237, 10, -4 }, { -1311, 10, -4 }, { -44, 10, -3 }, { 5884, 10, -4 }, { 2992, 10, -4 }, { 10185, 10, -4 }, { 874, 10, -3 }, { -898, 10, -3 }, { 11648, 10, -4 }, { -5435, 10, -4 }, { 15194, 10, -4 }, { 6653, 10, -4 }, { 1928, 10, -4 }, { -3859, 10, -4 }, { -19698, 10, -4 }, { -8252, 10, -4 }, { -12975, 10, -4 }, { 7376, 10, -4 }, { 14583, 10, -4 }, { 20013, 10, -4 }, { 1892, 10, -4 }, { 14664, 10, -4 }, { 12089, 10, -4 }, { -18407, 10, -4 }, { 18813, 10, -4 }, { 24604, 10, -4 }, { -4053, 10, -4 }, { 8959, 10, -4 }, { 7404, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "013F456800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 823046, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, 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 18333731333721102665", "10533779 47 18261122828570999627", "11135609 127 15554156078714056320", "11315181 36 17632858642914277887", "13533116 47 18410009911030149322", "13540713 4 16879893158995009295", "13540713 5 13972312763290006527", "13668630 136 10447929477528566053", "13673619 4 10737279156174787303", "13685833 64 10809340040442006764", "15131766 46 17913761993542980808", "15183329 4 15554451811932195218", "15289351 153 18336538305402812744", "15301273 46 17822009791796285446", "15352257 5 11025798703858360432", "15461852 350 15338834296513437125", "1577012 14 17703785959835255452", "15980000 95 14851612076346497727", "17134984 74 10663828477422136844", "1818759 1 12757146849278714392", "18335252 114 17774999098757447968", "19301679 30 14852149690872569272", "19315958 150 18334859438027557338", "20157964 124 17989210335342834870", "20281389 69 18342176661449675208", "20812841 46 18411984641928141026", "21033648 29 18268978960386118720", "21150785 3 15913327996676172509", "21267235 1 12107780805204844598", "22224240 67 18187363250715459307", "22956985 138 14781482923599601146", "23576562 1 15768914922327221489", "246663 6 8646772205289833309", "2838139 119 17918274259554128585", "3092352 35 17274822454578064351", "395649 100 18200305654723254479", "397830 11 18265060308532521626", "4093350 32 18187359896615261090", "437795 83 17846215502466845689", "58902169 19 16845567651832901852", "59682541 35 18334018319826461835", "636775 72 18261107419368298349", "636775 8 15123497156886744909", "9953998 17 18261115201658231339" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54391, 10, -2 }, { 3008, 10, -2 }, { 181, 10, -2 }, { 136, 10, -2 }, { 1127, 10, -2 }, { 23, 10, -2 }, { 8, 10, -2 }, { 1127, 10, -2 }, { -403, 10, -2 }, { -386, 10, -2 }, { -32, 10, -2 }, { 191, 10, -2 }, { 3, 10, -2 }, { 276, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1167121, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3005, 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 { 1, 38, 149, 121, 6, 242, 139, 180, 135, 117, 289, 69, 285, 284, 197, 118, 191, 183, 23, 27, 291, 164, 290, 13, 146, 152, 144, 286, 206, 288, 42, 281, 273, 190, 44, 159, 226, 235, 160, 84, 153, 163, 86, 106, 247, 73, 258, 232, 127, 175, 54, 287, 270, 143, 104, 92, 234, 274, 70, 279, 59, 207, 230, 214, 200, 205, 256, 246, 64, 61, 128, 212, 136, 140, 85, 56, 111, 268, 58, 101, 87, 137, 141, 93, 272, 36, 28, 225, 116, 170, 219, 267, 122, 217, 46, 166, 148, 188, 30, 105, 198, 236, 50, 37, 95, 249, 97, 100, 89, 29, 4, 223, 282, 201, 165, 150, 221, 90, 215, 224, 51, 20, 169, 283, 292, 260, 62, 174, 269, 72, 204, 209, 98, 194, 18, 24, 22, 8, 222, 208, 231, 2, 250, 156, 171, 16, 45, 259, 138, 102, 67, 78, 108, 193, 199, 181, 253, 114, 131, 243, 41, 158, 12, 263, 168, 66, 15, 251, 244, 147, 240, 3, 31, 257, 124, 187, 19, 220, 154, 68, 77, 82, 123, 293, 211, 203, 47, 53, 57, 119, 126, 83, 245, 177, 162, 218, 237, 189, 7, 179, 265, 75, 161, 228, 202, 113, 99, 43, 32, 129, 107, 233, 184, 261, 94, 210, 185, 275, 241, 26, 133, 213, 254, 278, 112, 262, 216, 227, 192, 172, 48, 9, 39, 277, 55, 248, 132, 63, 157, 155, 238, 103, 252, 40, 14, 125, 25, 239, 151, 33, 52, 196, 60, 110, 34, 49, 182, 88, 134, 130, 167, 264, 65, 91, 276, 79, 80, 195, 115, 142, 186, 109, 280, 10, 271, 120, 71, 35, 266, 255, 5, 96, 21, 229, 74, 17, 145, 11, 176, 178, 76, 81, 173 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.18", "10 -0.55", "11 -0.88", "12 0.32", "13 -0.07", "14 0.14", "15 0.57", "16 0.12", "17 0.72", "18 0.08", "19 0.12", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.18", "27 -0.15", "28 0.19", "29 0.28", "3 -0.36", "32 0.37", "33 0.37", "34 0.15", "35 0.4", "36 0.4", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 0.31", "7 -0.55", "8 -0.42", "9 -0.23" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 10 donor", "1 11 cation", "1 11 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "5 6 8 9 13 14 rings", "6 16 18 20 21 22 23 rings", "6 19 24 25 26 27 28 rings" } } }, count { heavy-atom 29, 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 } } }