PC-Compounds ::= { { id { id cid 24818169 }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, element { s, o, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 4, 5, 8, 20, 14, 16, 51, 9, 10, 13, 11, 12, 14, 26, 50, 11, 34, 35, 12, 36, 37, 38, 39, 40, 41, 16, 17, 15, 18, 19, 21, 22, 42, 23, 43, 24, 44, 23, 24, 25, 45, 25, 46, 47, 48, 49, 27, 29, 28, 30, 31, 33, 32, 52, 53, 54, 55, 32, 56, 57, 58, 59, 60 }, order { double, double, single, single, double, 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, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -51386, 10, -4 }, { 2937, 10, -4 }, { 42607, 10, -4 }, { -59722, 10, -4 }, { -56075, 10, -4 }, { 35928, 10, -4 }, { 13472, 10, -4 }, { -47943, 10, -4 }, { 36575, 10, -4 }, { 22518, 10, -4 }, { 26801, 10, -4 }, { 13045, 10, -4 }, { 47017, 10, -4 }, { 2539, 10, -4 }, { -10651, 10, -4 }, { 50197, 10, -4 }, { 54918, 10, -4 }, { -18851, 10, -4 }, { -14978, 10, -4 }, { -35704, 10, -4 }, { 6128, 10, -3 }, { 66, 10, -1 }, { -31378, 10, -4 }, { -27504, 10, -4 }, { 6918, 10, -3 }, { -37444, 10, -4 }, { -25619, 10, -4 }, { -15562, 10, -4 }, { -39212, 10, -4 }, { -23694, 10, -4 }, { -17332, 10, -4 }, { -29155, 10, -4 }, { -2804, 10, -4 }, { 34015, 10, -4 }, { 46626, 10, -4 }, { 22528, 10, -4 }, { 18762, 10, -4 }, { 26611, 10, -4 }, { 29957, 10, -4 }, { 16104, 10, -4 }, { 2958, 10, -4 }, { 52688, 10, -4 }, { -15564, 10, -4 }, { -8661, 10, -4 }, { 63876, 10, -4 }, { 72128, 10, -4 }, { -37558, 10, -4 }, { -30663, 10, -4 }, { 77801, 10, -4 }, { -49208, 10, -4 }, { 46329, 10, -4 }, { -48415, 10, -4 }, { -1347, 10, -3 }, { -30061, 10, -4 }, { -25776, 10, -4 }, { -96, 10, -2 }, { -30548, 10, -4 }, { -4788, 10, -4 }, { 299, 10, -3 }, { 3489, 10, -4 } }, y { { -4334, 10, -4 }, { -42018, 10, -4 }, { 13475, 10, -4 }, { -11806, 10, -4 }, { -251, 10, -3 }, { -6665, 10, -4 }, { -23548, 10, -4 }, { 11025, 10, -4 }, { -20347, 10, -4 }, { -725, 10, -4 }, { -29481, 10, -4 }, { -10226, 10, -4 }, { 1639, 10, -4 }, { -30687, 10, -4 }, { -24244, 10, -4 }, { 11596, 10, -4 }, { -117, 10, -4 }, { -25774, 10, -4 }, { -1659, 10, -3 }, { -11992, 10, -4 }, { 19797, 10, -4 }, { 8085, 10, -4 }, { -19648, 10, -4 }, { -10464, 10, -4 }, { 18042, 10, -4 }, { 1893, 10, -3 }, { 21419, 10, -4 }, { 29111, 10, -4 }, { 24134, 10, -4 }, { 15851, 10, -4 }, { 34317, 10, -4 }, { 31828, 10, -4 }, { 31928, 10, -4 }, { -20202, 10, -4 }, { -24602, 10, -4 }, { 8887, 10, -4 }, { 1156, 10, -4 }, { -39351, 10, -4 }, { -30861, 10, -4 }, { -11353, 10, -4 }, { -6044, 10, -4 }, { -7608, 10, -4 }, { -31696, 10, -4 }, { -15326, 10, -4 }, { 27596, 10, -4 }, { 6753, 10, -4 }, { -2091, 10, -3 }, { -4581, 10, -4 }, { 24435, 10, -4 }, { 11931, 10, -4 }, { 20819, 10, -4 }, { 22471, 10, -4 }, { 12204, 10, -4 }, { 7245, 10, -4 }, { 23581, 10, -4 }, { 40327, 10, -4 }, { 3591, 10, -3 }, { 36391, 10, -4 }, { 22741, 10, -4 }, { 39014, 10, -4 } }, z { { -313, 10, -4 }, { -659, 10, -3 }, { 19247, 10, -4 }, { 9031, 10, -4 }, { -13995, 10, -4 }, { 853, 10, -4 }, { 3088, 10, -4 }, { 6695, 10, -4 }, { -4555, 10, -4 }, { 1858, 10, -4 }, { 282, 10, -3 }, { 9163, 10, -4 }, { -1154, 10, -4 }, { -1819, 10, -4 }, { -1453, 10, -4 }, { 8083, 10, -4 }, { -12514, 10, -4 }, { 9728, 10, -4 }, { -12281, 10, -4 }, { -75, 10, -3 }, { 5957, 10, -4 }, { -14639, 10, -4 }, { 10078, 10, -4 }, { -11931, 10, -4 }, { -5403, 10, -4 }, { 855, 10, -4 }, { 7822, 10, -4 }, { 1967, 10, -4 }, { -11965, 10, -4 }, { 21578, 10, -4 }, { -10852, 10, -4 }, { -17818, 10, -4 }, { 9208, 10, -4 }, { -15226, 10, -4 }, { -3443, 10, -4 }, { 7062, 10, -4 }, { -8283, 10, -4 }, { -1911, 10, -4 }, { 13233, 10, -4 }, { 19636, 10, -4 }, { 9156, 10, -4 }, { -20054, 10, -4 }, { 18229, 10, -4 }, { -21035, 10, -4 }, { 13066, 10, -4 }, { -23506, 10, -4 }, { 18923, 10, -4 }, { -20497, 10, -4 }, { -7065, 10, -4 }, { 16848, 10, -4 }, { 24424, 10, -4 }, { -17491, 10, -4 }, { 23021, 10, -4 }, { 23761, 10, -4 }, { 29046, 10, -4 }, { -15564, 10, -4 }, { -27786, 10, -4 }, { 19008, 10, -4 }, { 10482, 10, -4 }, { 371, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017AB1F900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1056751, 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 { 50765, 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 { "10290309 65 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"18603816 31 13398364430243529948", "18608769 82 18338521966182267811", "19611394 137 17898023566543305891", "20764821 26 18127669587690591688", "21623110 236 18269838619180218433", "21716022 299 16404194246917046255", "21792965 270 17898864701765397553", "3918712 181 18409721894190785108", "44249763 50 17844235436595505146", "469060 322 18186812399763947553", "50150288 127 16556795057376528521", "508706 21 18410009979121690280", "550186 72 18335420145423300181", "6036956 94 18264774268349220173", "6608658 132 18267571567452791119", "6609424 69 13518278946127057673", "7288768 16 17967254182509036867" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64455, 10, -2 }, { 1489, 10, -2 }, { 481, 10, -2 }, { 151, 10, -2 }, { 1813, 10, -2 }, { 33, 10, -2 }, { -8, 10, -2 }, { -663, 10, -2 }, { 208, 10, -2 }, { -2, 10, 0 }, { 45, 10, -2 }, { -35, 10, -2 }, { -74, 10, -2 }, { 93, 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 { 1380482, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3573, 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, 162, 20, 154, 67, 55, 138, 76, 111, 148, 159, 121, 10, 66, 77, 163, 171, 31, 57, 85, 155, 114, 196, 106, 39, 180, 84, 185, 132, 194, 198, 134, 3, 86, 79, 103, 44, 142, 182, 158, 112, 40, 193, 69, 104, 50, 187, 83, 144, 88, 74, 145, 87, 173, 152, 22, 147, 177, 167, 101, 99, 151, 170, 126, 73, 164, 115, 172, 18, 200, 52, 174, 165, 82, 15, 38, 127, 42, 135, 23, 128, 131, 102, 11, 58, 133, 2, 190, 91, 146, 191, 140, 35, 122, 113, 161, 157, 153, 70, 47, 100, 192, 17, 149, 65, 150, 137, 94, 30, 107, 136, 24, 105, 125, 93, 34, 160, 98, 96, 120, 62, 72, 5, 48, 28, 139, 141, 37, 9, 178, 202, 60, 117, 36, 183, 90, 54, 81, 189, 176, 41, 59, 123, 56, 197, 75, 71, 119, 124, 156, 129, 7, 179, 143, 12, 46, 61, 110, 43, 195, 53, 64, 186, 169, 51, 184, 201, 108, 118, 27, 109, 8, 80, 89, 116, 63, 6, 188, 68, 21, 32, 26, 168, 45, 19, 130, 25, 14, 95, 78, 4, 33, 92, 175, 97, 181, 13, 49, 199, 166, 29, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 1.45", "10 0.37", "11 0.3", "12 0.3", "13 0.1", "14 0.54", "15 0.09", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.01", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.2", "27 -0.14", "28 -0.14", "29 -0.15", "3 -0.53", "30 0.14", "31 -0.15", "32 -0.15", "33 0.14", "4 -0.65", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.42", "51 0.45", "52 0.15", "56 0.15", "57 0.15", "6 -0.84", "7 -0.66", "8 -0.76", "9 0.37" } }, { 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 { 72, 10, -1 } }, { 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 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 8 donor", "6 13 16 17 21 22 25 rings", "6 15 18 19 20 23 24 rings", "6 26 27 28 29 31 32 rings", "6 6 7 9 10 11 12 rings" } } }, count { heavy-atom 33, 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 3 } } }