PC-Compounds ::= { { id { id cid 60258404 }, 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 }, element { s, f, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27 }, aid2 { 3, 4, 6, 9, 19, 16, 14, 29, 16, 17, 33, 21, 27, 11, 12, 11, 13, 16, 28, 15, 30, 15, 31, 19, 20, 32, 18, 21, 22, 25, 23, 24, 34, 35, 27, 36, 26, 40, 26, 41, 37, 38, 39, 42, 43 }, order { double, double, single, single, single, double, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, 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 }, conformers { { x { { 2943, 10, -3 }, { 39004, 10, -4 }, { 39677, 10, -4 }, { 20248, 10, -4 }, { -18761, 10, -4 }, { 37225, 10, -4 }, { -20844, 10, -4 }, { -54801, 10, -4 }, { 20112, 10, -4 }, { -386, 10, -4 }, { 7056, 10, -4 }, { 25727, 10, -4 }, { 5229, 10, -4 }, { 2908, 10, -3 }, { 18283, 10, -4 }, { -13997, 10, -4 }, { -34137, 10, -4 }, { -39676, 10, -4 }, { 30287, 10, -4 }, { 19973, 10, -4 }, { -42045, 10, -4 }, { -52768, 10, -4 }, { 22386, 10, -4 }, { 12074, 10, -4 }, { -31811, 10, -4 }, { 13278, 10, -4 }, { -59843, 10, -4 }, { 3048, 10, -4 }, { 46272, 10, -4 }, { 359, 10, -2 }, { -404, 10, -4 }, { 22658, 10, -4 }, { -16082, 10, -4 }, { 19002, 10, -4 }, { -38842, 10, -4 }, { -57442, 10, -4 }, { -22854, 10, -4 }, { -28893, 10, -4 }, { -37617, 10, -4 }, { 23323, 10, -4 }, { 5004, 10, -4 }, { 7128, 10, -4 }, { -7009, 10, -3 } }, y { { 6276, 10, -4 }, { -662, 10, -3 }, { 15596, 10, -4 }, { 597, 10, -4 }, { 14133, 10, -4 }, { -6428, 10, -4 }, { 6279, 10, -4 }, { -2584, 10, -4 }, { 1426, 10, -3 }, { 16496, 10, -4 }, { 10132, 10, -4 }, { 24754, 10, -4 }, { 2699, 10, -3 }, { -15102, 10, -4 }, { 3112, 10, -3 }, { 12194, 10, -4 }, { 1396, 10, -4 }, { -3984, 10, -4 }, { -14892, 10, -4 }, { -23742, 10, -4 }, { 1864, 10, -4 }, { -8665, 10, -4 }, { -23322, 10, -4 }, { -32175, 10, -4 }, { -4862, 10, -4 }, { -31964, 10, -4 }, { -7746, 10, -4 }, { 1698, 10, -4 }, { -3988, 10, -4 }, { 28087, 10, -4 }, { 32121, 10, -4 }, { 39286, 10, -4 }, { 5818, 10, -4 }, { -24166, 10, -4 }, { 5752, 10, -4 }, { -12929, 10, -4 }, { -10996, 10, -4 }, { 5125, 10, -4 }, { -9476, 10, -4 }, { -23152, 10, -4 }, { -38924, 10, -4 }, { -38529, 10, -4 }, { -11255, 10, -4 } }, z { { 18137, 10, -4 }, { -1843, 10, -3 }, { 22697, 10, -4 }, { 27933, 10, -4 }, { -20944, 10, -4 }, { 9493, 10, -4 }, { 1069, 10, -4 }, { -10482, 10, -4 }, { 5718, 10, -4 }, { -6876, 10, -4 }, { 3059, 10, -4 }, { -1559, 10, -4 }, { -14152, 10, -4 }, { 1412, 10, -4 }, { -11492, 10, -4 }, { -9641, 10, -4 }, { 142, 10, -3 }, { 12983, 10, -4 }, { -12483, 10, -4 }, { 7493, 10, -4 }, { -9948, 10, -4 }, { 12827, 10, -4 }, { -20298, 10, -4 }, { -322, 10, -4 }, { 25652, 10, -4 }, { -14218, 10, -4 }, { 95, 10, -3 }, { 8591, 10, -4 }, { 5247, 10, -4 }, { 282, 10, -4 }, { -21903, 10, -4 }, { -17162, 10, -4 }, { 10014, 10, -4 }, { 18304, 10, -4 }, { -19498, 10, -4 }, { 21638, 10, -4 }, { 24211, 10, -4 }, { 29069, 10, -4 }, { 33718, 10, -4 }, { -31116, 10, -4 }, { 4413, 10, -4 }, { -20302, 10, -4 }, { 303, 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 "0397786400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 742152, 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 { 45691, 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 { "10064457 181 17845362405521982258", "10076449 9 18130787803833502858", "11421498 54 17988378025914506824", "12035758 1 18058427886794032026", "12363563 72 17967532337739427305", "12596602 18 17060050497691148091", "12778500 126 17202500926362577107", "13402501 40 18261393321326779155", "13464513 79 18341616992962070574", "13533116 47 17846503634510112335", "13726171 33 17096961038342385397", "14251764 30 16843342085753152054", "14863182 85 18271805765419549456", "15142526 21 16555627642162516496", "15324884 4 17905004173037462760", "15635459 17 18260552199490131555", "15664445 248 16805901695902651773", "17138139 8 17268328932404866191", "17492 54 18044688436447456428", "17921350 177 17968950819313729122", "17974551 9 16984048722904653569", "19301679 30 18261402187341518865", "19734167 9 17698977868253859594", "1979834 28 18412822512421642169", "20645477 70 18187927339235939245", "20775530 9 17905902374345889479", "21197605 99 17976263757424414059", "21315764 371 17702374251161077011", "23559900 14 17894921741171917301", "239999 70 18041001803238777845", "25222932 49 17315073496459234731", "35225 105 17196015185852499215", "3737641 26 17843137900072982910", "57527306 92 15886327650278476450", "6287921 2 18202289099719674447", "6669772 16 18043540606680719340", "6823239 73 18187091671374566657", "9709674 26 17531811397922559441" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51967, 10, -2 }, { 1005, 10, -2 }, { 348, 10, -2 }, { 235, 10, -2 }, { 1654, 10, -2 }, { 65, 10, -2 }, { 91, 10, -2 }, { 256, 10, -2 }, { 194, 10, -2 }, { -411, 10, -2 }, { -173, 10, -2 }, { -9, 10, -1 }, { 4, 10, -2 }, { 169, 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 { 1115063, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 289, 10, 0 } } } } }, 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, 40, 21, 120, 174, 260, 215, 290, 121, 86, 111, 41, 183, 34, 13, 84, 224, 193, 291, 285, 280, 199, 227, 294, 124, 27, 201, 256, 94, 141, 146, 64, 286, 283, 248, 288, 10, 83, 117, 145, 270, 216, 251, 176, 106, 112, 259, 249, 76, 11, 289, 167, 2, 119, 91, 9, 194, 22, 229, 116, 39, 127, 161, 104, 108, 16, 98, 147, 241, 292, 184, 90, 131, 271, 233, 242, 79, 15, 122, 96, 128, 171, 231, 293, 14, 29, 195, 198, 5, 223, 191, 173, 137, 153, 26, 73, 74, 157, 205, 274, 178, 152, 163, 156, 284, 17, 150, 130, 204, 118, 51, 168, 187, 279, 142, 213, 6, 228, 133, 211, 149, 4, 25, 99, 81, 209, 88, 8, 159, 101, 72, 170, 180, 67, 188, 56, 265, 243, 100, 234, 114, 185, 82, 272, 197, 18, 80, 123, 196, 245, 212, 12, 169, 132, 202, 70, 135, 140, 186, 7, 136, 207, 33, 105, 143, 129, 3, 225, 109, 264, 49, 115, 192, 277, 75, 32, 244, 36, 255, 179, 144, 35, 89, 208, 226, 238, 182, 59, 237, 28, 85, 48, 60, 210, 23, 250, 24, 103, 47, 222, 177, 281, 69, 203, 52, 20, 287, 107, 275, 154, 113, 257, 160, 278, 252, 126, 162, 19, 58, 151, 57, 232, 246, 102, 273, 95, 247, 31, 269, 30, 38, 218, 230, 262, 87, 276, 254, 217, 158, 266, 125, 221, 65, 240, 236, 110, 155, 181, 45, 46, 172, 258, 164, 267, 44, 66, 134, 219, 71, 77, 62, 78, 97, 253, 148, 263, 239, 214, 190, 50, 261, 189, 235, 268, 93, 138, 92, 63, 175, 139, 282, 53, 42, 43, 68, 37, 200, 54, 165, 220, 61, 206, 55, 166 } } } } }, 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 1.45", "10 0.09", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.2", "15 -0.15", "16 0.54", "17 0.12", "18 -0.14", "19 0.19", "2 -0.19", "20 -0.15", "21 0.16", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.14", "26 -0.15", "27 0.16", "28 0.15", "29 0.42", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "6 -0.76", "7 -0.55", "8 -0.62", "9 -0.01" } }, { 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 { 6, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "6 14 19 20 23 24 26 rings", "6 8 17 18 21 22 27 rings", "6 9 10 11 12 13 15 rings" } } }, count { heavy-atom 27, 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 2 } } }