PC-Compounds ::= { { id { id cid 70234167 }, 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 }, element { o, o, n, n, n, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 15, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 14, 15, 10, 15, 31, 14, 21, 32, 16, 20, 7, 8, 23, 24, 9, 11, 14, 25, 26, 10, 27, 12, 13, 28, 13, 29, 30, 16, 17, 19, 33, 19, 20, 22, 34, 35, 36, 37, 38, 39, 40, 41 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, 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 }, conformers { { x { { -60043, 10, -4 }, { 26707, 10, -4 }, { 12026, 10, -4 }, { -61753, 10, -4 }, { 3312, 10, -3 }, { -36582, 10, -4 }, { -24247, 10, -4 }, { -43264, 10, -4 }, { -11824, 10, -4 }, { -404, 10, -4 }, { -2525, 10, -3 }, { -1407, 10, -4 }, { -13829, 10, -4 }, { -55821, 10, -4 }, { 24465, 10, -4 }, { 3603, 10, -3 }, { 48804, 10, -4 }, { 56668, 10, -4 }, { 59265, 10, -4 }, { 43544, 10, -4 }, { -73844, 10, -4 }, { 67641, 10, -4 }, { -33945, 10, -4 }, { -43635, 10, -4 }, { -36327, 10, -4 }, { -4601, 10, -3 }, { -11065, 10, -4 }, { -34874, 10, -4 }, { 6947, 10, -4 }, { -14625, 10, -4 }, { 11953, 10, -4 }, { -57342, 10, -4 }, { 50859, 10, -4 }, { 6939, 10, -3 }, { 40883, 10, -4 }, { -80032, 10, -4 }, { -79339, 10, -4 }, { -71051, 10, -4 }, { 72068, 10, -4 }, { 6396, 10, -3 }, { 75489, 10, -4 } }, y { { -12504, 10, -4 }, { 21816, 10, -4 }, { 471, 10, -3 }, { -17415, 10, -4 }, { -11645, 10, -4 }, { 2495, 10, -4 }, { 10227, 10, -4 }, { -3948, 10, -4 }, { 3887, 10, -4 }, { 11044, 10, -4 }, { 23727, 10, -4 }, { 24543, 10, -4 }, { 30885, 10, -4 }, { -11635, 10, -4 }, { 10237, 10, -4 }, { 95, 10, -3 }, { 5361, 10, -4 }, { -16784, 10, -4 }, { -3736, 10, -4 }, { -20205, 10, -4 }, { -25262, 10, -4 }, { -26746, 10, -4 }, { -5175, 10, -4 }, { 9174, 10, -4 }, { -10884, 10, -4 }, { 3725, 10, -4 }, { -6645, 10, -4 }, { 28772, 10, -4 }, { 30762, 10, -4 }, { 41395, 10, -4 }, { -5127, 10, -4 }, { -16435, 10, -4 }, { 15532, 10, -4 }, { -552, 10, -4 }, { -30227, 10, -4 }, { -21909, 10, -4 }, { -24204, 10, -4 }, { -35725, 10, -4 }, { -26245, 10, -4 }, { -36923, 10, -4 }, { -24902, 10, -4 } }, z { { 12043, 10, -4 }, { -5657, 10, -4 }, { 1028, 10, -4 }, { -10586, 10, -4 }, { 2642, 10, -4 }, { 8963, 10, -4 }, { 5079, 10, -4 }, { -3169, 10, -4 }, { 4853, 10, -4 }, { 1257, 10, -4 }, { 171, 10, -3 }, { -2112, 10, -4 }, { -1883, 10, -4 }, { 543, 10, -4 }, { -2297, 10, -4 }, { -1321, 10, -4 }, { -4379, 10, -4 }, { 745, 10, -4 }, { -3302, 10, -4 }, { 3573, 10, -4 }, { -972, 10, -3 }, { 199, 10, -3 }, { 16362, 10, -4 }, { 14081, 10, -4 }, { -8083, 10, -4 }, { -10516, 10, -4 }, { 7466, 10, -4 }, { 1832, 10, -4 }, { -4999, 10, -4 }, { -4507, 10, -4 }, { 3647, 10, -4 }, { -19684, 10, -4 }, { -7538, 10, -4 }, { -5624, 10, -4 }, { 6792, 10, -4 }, { -1359, 10, -4 }, { -19103, 10, -4 }, { -8255, 10, -4 }, { 11987, 10, -4 }, { 304, 10, -4 }, { -5425, 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 "042FB03700000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 53871, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35522, 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 12031789180280267719", "10595046 47 18335146358780440084", "10622 236 18043515123859361882", "10693767 8 18339069523479172287", "10753850 27 18411415146550074971", "11211813 128 18341611487605625530", "11410812 94 16443611412365265894", "12592606 108 18411980304792322299", "12596602 18 17704355446686742594", "12760667 363 18409732859442043995", "12916754 54 18409732841608742032", "13533116 47 18410577331253189376", "13540713 4 18268970086293562897", "13540713 5 18338818770240545289", "13862211 1 18341332266710901975", "14347332 77 18336544932421312052", "14508225 48 18040435508012606029", "14931854 50 17748825193950481259", "15183329 4 16443053998635179253", "15188451 53 18060133232752987859", "15196674 1 18262805047782232480", "15519825 34 15051435177133014583", "16126227 98 8718822103104894207", "17134984 74 17458621254646183387", "17492 89 18267586806386815510", "17857418 61 18411140229355435555", "18222031 100 18338791316877271369", "20028762 73 18342175540500868510", "20281389 69 11240002234987276163", "21130935 74 18198338448006045762", "21197605 99 18272652355372635686", "21267235 1 18336557057182287752", "21637258 2 18060134366988318297", "22224240 67 11383840377057572613", "23402539 116 18408605829589907421", "23522609 53 18052855582337811009", "23559900 14 18114185301547191713", "23622692 118 18409729538873434116", "2748736 6 8935004733215145543", "2838139 119 12252179701767245967", "3004659 81 18113613512750956913", "3014063 24 18342736338611734399", "314194 84 18339368581961776585", "351380 3 18343300388060887703", "4214541 1 18118408350248842120", "46194498 28 17240762947076685908", "465052 167 18342744022286926678", "559249 180 18272933839429039999", "5718773 13 18411416202563838718", "7495541 125 17988639684270491360", "76465 3 18411700980349242505", "77188 2 18411699928457548449", "7970288 3 18340201985980122191", "96874 4 18129935793379229191" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42607, 10, -2 }, { 1882, 10, -2 }, { 325, 10, -2 }, { 85, 10, -2 }, { 588, 10, -2 }, { 43, 10, -2 }, { -2, 10, -2 }, { -2153, 10, -2 }, { 206, 10, -2 }, { 131, 10, -2 }, { 43, 10, -2 }, { 89, 10, -2 }, { -2, 10, -1 }, { -166, 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 { 896047, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2384, 10, -1 } } } } }, 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 { 3, 129, 116, 42, 118, 143, 122, 81, 139, 137, 145, 79, 114, 120, 64, 115, 109, 34, 123, 58, 144, 108, 69, 102, 84, 11, 7, 76, 132, 43, 45, 141, 124, 55, 40, 50, 98, 88, 146, 136, 75, 99, 96, 94, 78, 95, 1, 49, 112, 113, 38, 92, 80, 48, 125, 83, 15, 130, 31, 52, 140, 46, 59, 107, 138, 103, 67, 9, 133, 90, 87, 66, 135, 19, 60, 47, 110, 53, 105, 39, 101, 13, 111, 41, 93, 142, 63, 126, 77, 32, 131, 128, 104, 12, 134, 4, 74, 65, 56, 97, 54, 61, 16, 85, 21, 44, 82, 14, 22, 127, 119, 117, 36, 26, 100, 37, 71, 5, 68, 91, 57, 106, 121, 27, 28, 8, 86, 29, 62, 30, 35, 51, 2, 25, 18, 73, 24, 33, 70, 20, 17, 89, 10, 23, 6, 72 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "10 0.12", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.57", "15 0.54", "16 0.4", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.57", "20 0.16", "21 0.3", "22 0.14", "27 0.15", "28 0.15", "29 0.15", "3 -0.55", "30 0.15", "31 0.37", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "4 -0.73", "5 -0.62", "6 0.14", "7 -0.14", "8 0.06", "9 -0.15" } }, { 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 { 7, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 5 16 17 18 19 20 rings", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 22, 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 10 } } }