PC-Compounds ::= { { id { id cid 69029925 }, 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 }, element { o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 27 }, aid2 { 23, 27, 18, 8, 9, 31, 13, 14, 33, 13, 15, 18, 44, 45, 28, 11, 12, 10, 29, 30, 16, 17, 15, 18, 13, 32, 19, 20, 34, 21, 35, 22, 36, 24, 37, 25, 38, 26, 39, 26, 40, 24, 25, 41, 42, 43, 28, 46, 47 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, triple, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, 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, 44, 45, 46, 47 }, conformers { { x { { -67406, 10, -4 }, { 33232, 10, -4 }, { 32863, 10, -4 }, { -13672, 10, -4 }, { -6538, 10, -4 }, { 3028, 10, -3 }, { -99323, 10, -4 }, { 19857, 10, -4 }, { 36547, 10, -4 }, { 51318, 10, -4 }, { 16939, 10, -4 }, { 9592, 10, -4 }, { -3317, 10, -4 }, { -27253, 10, -4 }, { 3701, 10, -4 }, { 57179, 10, -4 }, { 59273, 10, -4 }, { 27228, 10, -4 }, { -36493, 10, -4 }, { -31508, 10, -4 }, { 70996, 10, -4 }, { 73088, 10, -4 }, { -54242, 10, -4 }, { -49988, 10, -4 }, { -45002, 10, -4 }, { 7895, 10, -3 }, { -76898, 10, -4 }, { -89402, 10, -4 }, { 31627, 10, -4 }, { 33239, 10, -4 }, { 4019, 10, -3 }, { 11301, 10, -4 }, { -11052, 10, -4 }, { 786, 10, -4 }, { 51096, 10, -4 }, { 54835, 10, -4 }, { -33296, 10, -4 }, { -24488, 10, -4 }, { 75561, 10, -4 }, { 79283, 10, -4 }, { -56802, 10, -4 }, { -48256, 10, -4 }, { 89707, 10, -4 }, { 25548, 10, -4 }, { 37416, 10, -4 }, { -78809, 10, -4 }, { -7323, 10, -3 } }, y { { 7144, 10, -4 }, { -35144, 10, -4 }, { -2058, 10, -4 }, { 7372, 10, -4 }, { -15292, 10, -4 }, { -34309, 10, -4 }, { -3617, 10, -4 }, { -6565, 10, -4 }, { 11934, 10, -4 }, { 13575, 10, -4 }, { -2016, 10, -3 }, { 2671, 10, -4 }, { -2162, 10, -4 }, { 7314, 10, -4 }, { -23971, 10, -4 }, { 14706, 10, -4 }, { 1398, 10, -3 }, { -30307, 10, -4 }, { 14431, 10, -4 }, { 142, 10, -4 }, { 16243, 10, -4 }, { 15516, 10, -4 }, { 7203, 10, -4 }, { 14376, 10, -4 }, { 86, 10, -4 }, { 16647, 10, -4 }, { 8503, 10, -4 }, { 1743, 10, -4 }, { 17257, 10, -4 }, { 16734, 10, -4 }, { -8949, 10, -4 }, { 13382, 10, -4 }, { 15019, 10, -4 }, { -34432, 10, -4 }, { 14384, 10, -4 }, { 13088, 10, -4 }, { 20102, 10, -4 }, { -5377, 10, -4 }, { 17118, 10, -4 }, { 15825, 10, -4 }, { 20269, 10, -4 }, { -5497, 10, -4 }, { 1784, 10, -3 }, { -3042, 10, -3 }, { -41302, 10, -4 }, { 19159, 10, -4 }, { 3998, 10, -4 } }, z { { 7573, 10, -4 }, { -9661, 10, -4 }, { -362, 10, -4 }, { -6497, 10, -4 }, { -4722, 10, -4 }, { 13064, 10, -4 }, { 3191, 10, -4 }, { -1797, 10, -4 }, { -462, 10, -4 }, { 778, 10, -4 }, { -1614, 10, -4 }, { -3439, 10, -4 }, { -4847, 10, -4 }, { -2944, 10, -4 }, { -3105, 10, -4 }, { 13385, 10, -4 }, { -10672, 10, -4 }, { 92, 10, -4 }, { -10596, 10, -4 }, { 8237, 10, -4 }, { 14542, 10, -4 }, { -9516, 10, -4 }, { 4115, 10, -4 }, { -7068, 10, -4 }, { 11766, 10, -4 }, { 3091, 10, -4 }, { -2995, 10, -4 }, { 46, 10, -3 }, { 7783, 10, -4 }, { -9765, 10, -4 }, { 92, 10, -3 }, { -3619, 10, -4 }, { -12662, 10, -4 }, { -3045, 10, -4 }, { 22386, 10, -4 }, { -20553, 10, -4 }, { -19303, 10, -4 }, { 1443, 10, -3 }, { 24358, 10, -4 }, { -18431, 10, -4 }, { -13131, 10, -4 }, { 20502, 10, -4 }, { 3991, 10, -4 }, { 21159, 10, -4 }, { 14826, 10, -4 }, { -4688, 10, -4 }, { -12308, 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 "041D502500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1112401, 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 { 55821, 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 18113336427009562577", "10162869 55 18334572495404531045", "10165383 225 18412262861393792876", "10674148 151 11024113135996149927", "10835480 77 18261668169976327277", "10883706 142 17561080315659680052", "12120059 9 17022621988617222091", "12373685 5 17748820848081907635", "12592606 108 7925910375182613089", "13540713 4 17825376393416409620", "13631057 29 18057593472947649623", "14118638 360 18341896247609819049", "14216079 64 10737275849345478848", "14461889 52 18187088368803432467", "15183329 4 14261359054811150264", "15728490 51 18342174510346345527", "17913733 40 18341341054182503914", "18335252 98 18408889547304060899", "20105231 36 13614519684859646069", "20505436 4 17989480831581622070", "20554085 129 18060126662239028626", "20771845 171 17821739317090669742", "21033648 29 17604430683266808653", "21033650 10 14764358106526341011", "21130935 74 18337113342349091043", "21150785 3 15554450703889076973", "21792961 116 12319468700790427012", "22224240 67 18409165536700355053", "23198884 109 15985109625785161852", "23559900 14 17460046088561225215", "24771293 8 18261395525652772101", "24893992 56 18272647991036204497", "249057 3 8790882974087370073", "3411729 13 18334293141925600842", "4073 2 18187653509470061307", "4093350 32 17560528313044938996", "5104073 3 18117280259718606113", "5385378 56 18411135810736200474", "54076057 127 18130794433980963799", "5758199 1 18343302578399217497", "59682541 35 18261394481558630513", "59682541 52 16415207763235212428" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53958, 10, -2 }, { 2597, 10, -2 }, { 292, 10, -2 }, { 111, 10, -2 }, { 3214, 10, -2 }, { 381, 10, -2 }, { 18, 10, -2 }, { -167, 10, -1 }, { 372, 10, -2 }, { -531, 10, -2 }, { -6, 10, -2 }, { -92, 10, -2 }, { -16, 10, -2 }, { 73, 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 { 1160446, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 293, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 12, 60, 52, 50, 88, 73, 63, 64, 105, 32, 79, 22, 58, 101, 40, 86, 61, 31, 75, 8, 46, 85, 11, 34, 90, 41, 59, 23, 47, 104, 48, 62, 97, 67, 19, 55, 49, 68, 51, 70, 83, 56, 53, 84, 76, 21, 107, 43, 37, 45, 38, 44, 28, 16, 72, 7, 74, 103, 69, 35, 66, 78, 95, 6, 82, 26, 98, 100, 5, 4, 10, 20, 99, 102, 94, 30, 29, 81, 93, 106, 13, 33, 77, 89, 9, 80, 54, 71, 18, 92, 27, 91, 39, 42, 65, 24, 36, 57, 25, 17, 96, 14, 87, 15, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.36", "10 -0.14", "11 0.09", "12 -0.15", "13 0.41", "14 0.1", "15 0.16", "16 -0.15", "17 -0.15", "18 0.54", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.48", "28 0.36", "3 -0.87", "31 0.4", "32 0.15", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.6", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.37", "5 -0.62", "6 -0.8", "7 -0.56", "8 0.1", "9 0.51" } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "1 6 donor", "1 7 acceptor", "3 4 5 13 cation", "6 10 16 17 21 22 26 rings", "6 14 19 20 23 24 25 rings", "6 5 8 11 12 13 15 rings" } } }, count { heavy-atom 28, 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 21 } } }