PC-Compounds ::= { { id { id cid 18568065 }, 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 }, 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, 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, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 20, 22, 22, 22, 24, 24, 25, 25, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 20, 21, 13, 26, 29, 27, 30, 23, 9, 12, 13, 19, 21, 21, 23, 42, 10, 31, 32, 11, 33, 34, 12, 14, 15, 16, 17, 35, 18, 36, 19, 37, 38, 18, 39, 40, 20, 41, 23, 24, 25, 27, 43, 26, 44, 28, 28, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, 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, 48, 49, 50, 51 }, conformers { { x { { -4495, 10, -4 }, { 29431, 10, -4 }, { -70481, 10, -4 }, { -61922, 10, -4 }, { -18657, 10, -4 }, { 47031, 10, -4 }, { 2984, 10, -4 }, { -20179, 10, -4 }, { 53159, 10, -4 }, { 66881, 10, -4 }, { 67575, 10, -4 }, { 56035, 10, -4 }, { 34554, 10, -4 }, { 78017, 10, -4 }, { 54718, 10, -4 }, { 26971, 10, -4 }, { 76774, 10, -4 }, { 65206, 10, -4 }, { 14031, 10, -4 }, { 11938, 10, -4 }, { -7349, 10, -4 }, { -39391, 10, -4 }, { -25016, 10, -4 }, { -43969, 10, -4 }, { -48299, 10, -4 }, { -61783, 10, -4 }, { -57453, 10, -4 }, { -6636, 10, -3 }, { -84123, 10, -4 }, { -75828, 10, -4 }, { 46605, 10, -4 }, { 54076, 10, -4 }, { 67357, 10, -4 }, { 74893, 10, -4 }, { 86963, 10, -4 }, { 45929, 10, -4 }, { 25121, 10, -4 }, { 32936, 10, -4 }, { 84813, 10, -4 }, { 64384, 10, -4 }, { 19017, 10, -4 }, { -26382, 10, -4 }, { -37139, 10, -4 }, { -45198, 10, -4 }, { -76798, 10, -4 }, { -89586, 10, -4 }, { -85289, 10, -4 }, { -88616, 10, -4 }, { -77601, 10, -4 }, { -82021, 10, -4 }, { -78695, 10, -4 } }, y { { 30851, 10, -4 }, { 3089, 10, -4 }, { 14928, 10, -4 }, { -31113, 10, -4 }, { -6679, 10, -4 }, { 2924, 10, -4 }, { 11985, 10, -4 }, { 12058, 10, -4 }, { 7316, 10, -4 }, { 588, 10, -4 }, { -7333, 10, -4 }, { -5781, 10, -4 }, { 6736, 10, -4 }, { -15433, 10, -4 }, { -12355, 10, -4 }, { 162, 10, -2 }, { -22075, 10, -4 }, { -20541, 10, -4 }, { 19841, 10, -4 }, { 30527, 10, -4 }, { 16849, 10, -4 }, { -229, 10, -3 }, { 821, 10, -4 }, { -154, 10, -2 }, { 7901, 10, -4 }, { 4982, 10, -4 }, { -18319, 10, -4 }, { -8128, 10, -4 }, { 11237, 10, -4 }, { -33386, 10, -4 }, { 4487, 10, -4 }, { 18234, 10, -4 }, { -5913, 10, -4 }, { 8026, 10, -4 }, { -16614, 10, -4 }, { -11402, 10, -4 }, { 11338, 10, -4 }, { 2522, 10, -3 }, { -2848, 10, -3 }, { -25782, 10, -4 }, { 37929, 10, -4 }, { 17251, 10, -4 }, { -23461, 10, -4 }, { 18283, 10, -4 }, { -10387, 10, -4 }, { 20382, 10, -4 }, { 4404, 10, -4 }, { 733, 10, -3 }, { -44096, 10, -4 }, { -28141, 10, -4 }, { -31077, 10, -4 } }, z { { 11071, 10, -4 }, { 10955, 10, -4 }, { 5683, 10, -4 }, { -3562, 10, -4 }, { -12533, 10, -4 }, { -437, 10, -3 }, { -4941, 10, -4 }, { 1685, 10, -4 }, { -17084, 10, -4 }, { -18231, 10, -4 }, { -5588, 10, -4 }, { 2118, 10, -4 }, { 369, 10, -4 }, { -1385, 10, -4 }, { 14265, 10, -4 }, { -8636, 10, -4 }, { 10815, 10, -4 }, { 18581, 10, -4 }, { -229, 10, -3 }, { 6173, 10, -4 }, { 157, 10, -3 }, { -3015, 10, -4 }, { -521, 10, -3 }, { -4333, 10, -4 }, { 356, 10, -4 }, { 241, 10, -3 }, { -2281, 10, -4 }, { 1091, 10, -4 }, { 764, 10, -3 }, { -1323, 10, -4 }, { -25395, 10, -4 }, { -17027, 10, -4 }, { -27021, 10, -4 }, { -18719, 10, -4 }, { -7406, 10, -4 }, { 2052, 10, -3 }, { -18275, 10, -4 }, { -1037, 10, -3 }, { 14334, 10, -4 }, { 28067, 10, -4 }, { 9625, 10, -4 }, { 7818, 10, -4 }, { -6904, 10, -4 }, { 1123, 10, -4 }, { 2679, 10, -4 }, { 10182, 10, -4 }, { 16122, 10, -4 }, { -1555, 10, -4 }, { -2769, 10, -4 }, { -8681, 10, -4 }, { 8994, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "011B538100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1000758, 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 { 45759, 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 { "10299344 5 18187087243147278655", "10429389 143 12679181571128018161", "10622 236 17606943020292434746", "11456790 92 17988374728407979761", "11578821 258 10303551498265466907", "11963148 33 18411412883103408070", "12144603 126 18335431157851049428", "12166972 35 18040435495206338188", "12592606 108 18410571804052012759", "12758862 56 18273215300919624985", "13248334 5 18048315836524373996", "1361 4 18051973924826183055", "13690498 29 17967807215599308037", "13782708 43 18262233438905340527", "14068700 675 18410575072190406896", "14347424 109 17918268775366299088", "14420673 8 18411701002541088019", "15183329 4 18260830401553699093", "15198563 99 15791721967467953463", "15230672 131 18408882919979787963", "15320294 125 18411132507379167790", "15352257 5 18260266356183722371", "16992752 21 18342185458002055860", "16994733 274 10159705681261717991", "17134984 74 17022620888773109314", "20028762 73 18410855426697591890", "20105231 36 14923951141799215641", "21130935 74 18341329006635298937", "21585481 151 18272652346439679518", "22956985 138 17765157168931616846", "23522609 53 18117870791430529501", "23569943 247 18187358797187860547", "25025965 108 17916012642548570527", "2748736 6 9295292733353329802", "3004659 81 18410580608466288908", "3383291 50 18059856203274008407", "3472631 163 8934706826167937576", "34797466 226 15285647603331277068", "397638 26 17203611497526294055", "397830 11 14117508891860544684", "406291 66 18341609382354427239", "4098825 35 17168141174629912852", "4107672 100 17676762064327469685", "4169191 19 11240000049091710723", "439807 62 18186802452825093516", "44389302 135 18339072672228836266", "5104073 3 17845377807649609881", "5219985 9 18408885118396934236", "54039377 194 18334858286807893846", "5470011 282 17386013879519863742", "559249 180 18342740732879898543", "5718773 13 18410852187368642871", "5874358 3 17201621476423163463", "6327066 14 8574713507429382272", "6697151 62 18058146454234685461", "96874 4 18261105245581362138" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58282, 10, -2 }, { 2761, 10, -2 }, { 327, 10, -2 }, { 13, 10, -1 }, { 689, 10, -2 }, { 4, 10, -1 }, { 0, 10, 0 }, { 2072, 10, -2 }, { 202, 10, -2 }, { 293, 10, -2 }, { 82, 10, -2 }, { -264, 10, -2 }, { 1, 10, -1 }, { -311, 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 { 1256329, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 324, 10, 0 } } } } }, 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, 70, 244, 217, 105, 44, 74, 65, 206, 219, 21, 30, 116, 225, 191, 106, 142, 123, 27, 12, 185, 89, 92, 158, 23, 183, 145, 110, 180, 112, 122, 153, 149, 101, 204, 77, 91, 256, 130, 249, 234, 56, 162, 87, 216, 58, 93, 160, 151, 50, 138, 238, 139, 240, 205, 201, 20, 84, 125, 199, 90, 67, 127, 202, 184, 157, 120, 182, 214, 40, 246, 192, 212, 97, 134, 135, 235, 111, 76, 187, 117, 3, 140, 176, 243, 220, 154, 242, 46, 163, 143, 115, 208, 100, 172, 43, 75, 168, 107, 83, 181, 13, 190, 226, 133, 164, 55, 148, 88, 5, 82, 49, 228, 221, 165, 239, 175, 203, 195, 16, 155, 10, 36, 170, 118, 102, 167, 179, 19, 232, 128, 213, 62, 126, 166, 68, 108, 61, 38, 132, 45, 223, 209, 248, 231, 73, 96, 28, 173, 171, 114, 7, 222, 227, 60, 150, 37, 78, 124, 64, 95, 32, 252, 161, 11, 196, 79, 230, 152, 188, 131, 144, 146, 48, 24, 59, 237, 159, 33, 186, 194, 25, 35, 177, 66, 233, 211, 197, 198, 94, 47, 80, 129, 39, 210, 71, 103, 156, 52, 63, 99, 41, 254, 6, 253, 229, 18, 31, 189, 255, 113, 218, 2, 4, 81, 29, 207, 136, 200, 193, 98, 17, 236, 15, 119, 34, 8, 251, 14, 104, 247, 174, 147, 109, 178, 69, 121, 9, 224, 137, 53, 245, 57, 169, 241, 141, 54, 22, 72, 86, 51, 26, 215, 42, 85, 250 } } } } }, 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", "10 0.14", "11 -0.14", "12 0.12", "13 0.57", "14 -0.15", "15 -0.15", "16 0.24", "17 -0.15", "18 -0.15", "19 0.05", "2 -0.57", "20 -0.11", "21 0.44", "22 0.09", "23 0.54", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 0.28", "3 -0.36", "30 0.28", "35 0.15", "36 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 -0.48", "7 -0.57", "8 -0.49", "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 { 86, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "5 1 7 19 20 21 rings", "5 6 9 10 11 12 rings", "6 11 12 14 15 17 18 rings", "6 22 24 25 26 27 28 rings" } } }, count { heavy-atom 30, 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 } } }