PC-Compounds ::= { { id { id cid 57392630 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30 }, aid2 { 18, 24, 31, 15, 23, 51, 23, 11, 13, 14, 9, 15, 41, 22, 24, 10, 11, 32, 12, 33, 34, 35, 36, 13, 37, 38, 39, 40, 16, 17, 18, 19, 42, 20, 43, 22, 21, 23, 21, 44, 45, 25, 26, 46, 47, 48, 27, 28, 29, 49, 30, 50, 31, 52, 31, 53 }, order { single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 11, below 32, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 16428, 10, -4 }, { 61866, 10, -4 }, { 2846, 10, -4 }, { -17672, 10, -4 }, { -32352, 10, -4 }, { -33667, 10, -4 }, { -8119, 10, -4 }, { 38733, 10, -4 }, { -2139, 10, -3 }, { -24163, 10, -4 }, { -3198, 10, -3 }, { -25908, 10, -4 }, { -36504, 10, -4 }, { -3852, 10, -3 }, { 301, 10, -3 }, { -31488, 10, -4 }, { -50392, 10, -4 }, { 15966, 10, -4 }, { -36326, 10, -4 }, { -55228, 10, -4 }, { -48196, 10, -4 }, { 28711, 10, -4 }, { -28997, 10, -4 }, { 33419, 10, -4 }, { 32486, 10, -4 }, { 40786, 10, -4 }, { 34155, 10, -4 }, { 54537, 10, -4 }, { 41275, 10, -4 }, { 61657, 10, -4 }, { 55026, 10, -4 }, { -21786, 10, -4 }, { -16074, 10, -4 }, { -33336, 10, -4 }, { -29128, 10, -4 }, { -41613, 10, -4 }, { -2868, 10, -3 }, { -16333, 10, -4 }, { -36443, 10, -4 }, { -46422, 10, -4 }, { -6932, 10, -4 }, { -22168, 10, -4 }, { -56209, 10, -4 }, { -6449, 10, -3 }, { -52138, 10, -4 }, { 27398, 10, -4 }, { 43267, 10, -4 }, { 29895, 10, -4 }, { 23538, 10, -4 }, { 59922, 10, -4 }, { -12802, 10, -4 }, { 36137, 10, -4 }, { 72361, 10, -4 } }, y { { 6753, 10, -4 }, { -39232, 10, -4 }, { 41433, 10, -4 }, { -29022, 10, -4 }, { -46192, 10, -4 }, { 9266, 10, -4 }, { 22934, 10, -4 }, { 17466, 10, -4 }, { 28674, 10, -4 }, { 36241, 10, -4 }, { 17908, 10, -4 }, { 26672, 10, -4 }, { 1605, 10, -3 }, { -3684, 10, -4 }, { 29926, 10, -4 }, { -12494, 10, -4 }, { -7779, 10, -4 }, { 22719, 10, -4 }, { -25401, 10, -4 }, { -20687, 10, -4 }, { -29498, 10, -4 }, { 26713, 10, -4 }, { -34586, 10, -4 }, { 657, 10, -3 }, { 39809, 10, -4 }, { -5295, 10, -4 }, { -17499, 10, -4 }, { -4557, 10, -4 }, { -28963, 10, -4 }, { -16021, 10, -4 }, { -28223, 10, -4 }, { 35864, 10, -4 }, { 43308, 10, -4 }, { 42149, 10, -4 }, { 12187, 10, -4 }, { 22673, 10, -4 }, { 3231, 10, -3 }, { 2177, 10, -3 }, { 8944, 10, -4 }, { 20723, 10, -4 }, { 13609, 10, -4 }, { -914, 10, -3 }, { -1133, 10, -4 }, { -23866, 10, -4 }, { -39508, 10, -4 }, { 41503, 10, -4 }, { 40331, 10, -4 }, { 47932, 10, -4 }, { -18816, 10, -4 }, { 4844, 10, -4 }, { -35295, 10, -4 }, { -38483, 10, -4 }, { -15452, 10, -4 } }, z { { -414, 10, -4 }, { -12114, 10, -4 }, { 11075, 10, -4 }, { 19432, 10, -4 }, { 16905, 10, -4 }, { -6743, 10, -4 }, { 2404, 10, -4 }, { 7064, 10, -4 }, { 2464, 10, -4 }, { -10535, 10, -4 }, { 5047, 10, -4 }, { -22295, 10, -4 }, { -1943, 10, -3 }, { -4604, 10, -4 }, { 6783, 10, -4 }, { 3611, 10, -4 }, { -10678, 10, -4 }, { 5831, 10, -4 }, { 575, 10, -3 }, { -8538, 10, -4 }, { -325, 10, -4 }, { 9265, 10, -4 }, { 14322, 10, -4 }, { 1983, 10, -4 }, { 14975, 10, -4 }, { -1679, 10, -4 }, { -2982, 10, -4 }, { -3904, 10, -4 }, { -6509, 10, -4 }, { -743, 10, -3 }, { -8732, 10, -4 }, { 10742, 10, -4 }, { -12733, 10, -4 }, { -9371, 10, -4 }, { 13959, 10, -4 }, { 7285, 10, -4 }, { -31274, 10, -4 }, { -2446, 10, -3 }, { -27789, 10, -4 }, { -19029, 10, -4 }, { -1457, 10, -4 }, { 8091, 10, -4 }, { -17002, 10, -4 }, { -13237, 10, -4 }, { 1222, 10, -4 }, { 24517, 10, -4 }, { 16822, 10, -4 }, { 8112, 10, -4 }, { -1132, 10, -4 }, { -298, 10, -3 }, { 25192, 10, -4 }, { -7468, 10, -4 }, { -9168, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BBDF600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 843731, 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 { 5588, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10305334 12 17914624848092935969", "10462674 369 17827672406003961766", "10838868 158 17841453448560164134", "11285246 1 17895201033777675522", "11315621 136 18410572890710673124", "11374522 301 17902816358940061994", "11374522 58 17975441280151581915", "11409948 41 17697295663595019207", "117089 54 18341899601457011998", "12107183 9 18059025990775430185", "12202916 173 17469017313222467787", "12645989 146 18272370896916496006", "13402501 40 18120363513608188201", "1361 87 18411134710406804796", "14251757 5 18262805055660140570", "14279260 333 17979349760431202422", "14659021 117 18337106770247313992", "14866123 147 18341900633024428129", "14910302 57 18261663840068797277", "15351339 4 18044649798279012082", "15927050 60 18122051011202892965", "17492 89 18343577447563506036", "17627616 140 17828199892021965299", "17852330 28 13533777825372899798", "17909252 39 18340493369477513816", "19301676 85 17982165617966854199", "19311894 1 18196653986451682755", "19315958 150 18268429208772661553", "19611394 137 18341322315941629874", "20775530 9 18334574667977435337", "21133410 32 16953133978664715474", "21196832 93 18411146818853613542", "221490 88 18342172272151802520", "22393880 68 18261380105717606012", "23379529 103 18409169947478819793", "23428019 142 18118964689751476006", "23466295 7 18335713736465056289", "23559900 14 18341038645145152720", "23572383 38 18192139619647360035", "25025965 108 17126176007412709118", "395649 100 18195534684760072662", "404807 14 18413111684634459491", "4073 2 18413103944834477368", "437795 96 18194678404844451650", "4394409 98 17106471598894467188", "4461854 278 16823348991282962690", "463206 1 18196942071889639368", "474144 1 17245814962308936339", "484989 97 18341901810214589140", "49967989 163 18193577583900821998", "508706 21 18260546714695724463", "5365585 94 18411139125554024165", "54324442 115 18410297986343504282", "613672 6 18046049726099788281", "6376802 90 18192128452802046964", "6431902 208 18200868475140970924" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60199, 10, -2 }, { 1429, 10, -2 }, { 671, 10, -2 }, { 156, 10, -2 }, { 1009, 10, -2 }, { 46, 10, -2 }, { 12, 10, -2 }, { 1454, 10, -2 }, { 448, 10, -2 }, { -19, 10, -2 }, { -184, 10, -2 }, { -103, 10, -2 }, { -7, 10, -2 }, { 531, 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 { 1295472, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3345, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 53, 66, 46, 25, 68, 85, 55, 63, 52, 62, 3, 44, 24, 67, 72, 74, 38, 65, 54, 15, 27, 56, 2, 82, 75, 7, 84, 31, 18, 16, 45, 42, 22, 71, 21, 30, 35, 50, 70, 20, 13, 43, 36, 47, 59, 73, 61, 78, 37, 11, 80, 33, 32, 77, 8, 69, 64, 48, 41, 49, 83, 60, 19, 17, 26, 58, 5, 12, 29, 39, 79, 4, 34, 10, 14, 51, 9, 40, 76, 57, 23, 81, 6, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.08", "11 0.37", "13 0.37", "14 0.1", "15 0.71", "16 -0.15", "17 -0.15", "18 -0.05", "19 0.09", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.05", "23 0.63", "24 0.33", "25 0.18", "26 0.05", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.19", "4 -0.65", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.5", "52 0.15", "53 0.15", "6 -0.84", "7 -0.73", "8 -0.57", "9 0.3" } }, { 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 { "11", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "1 8 acceptor", "3 4 5 23 anion", "5 1 8 18 22 24 rings", "6 14 16 17 19 20 21 rings", "6 26 27 28 29 30 31 rings", "6 6 9 10 11 12 13 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }