PC-Compounds ::= { { id { id cid 11953153 }, 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 }, element { f, f, f, f, f, f, f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 28, 28, 30, 31 }, aid2 { 19, 19, 32, 32, 32, 33, 33, 33, 26, 27, 17, 18, 26, 22, 24, 27, 16, 51, 52, 29, 31, 30, 31, 17, 20, 34, 35, 36, 19, 37, 38, 21, 27, 39, 40, 23, 41, 42, 25, 43, 44, 26, 45, 46, 29, 47, 48, 28, 49, 50, 29, 30, 32, 33 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 16, above 13, top 20, bottom 17, below 34, parity counterclockwise, 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 }, conformers { { x { { 26302, 10, -4 }, { 22948, 10, -4 }, { -47451, 10, -4 }, { -59157, 10, -4 }, { -53023, 10, -4 }, { -14173, 10, -4 }, { -29503, 10, -4 }, { -35145, 10, -4 }, { 5914, 10, -3 }, { 11521, 10, -4 }, { 40915, 10, -4 }, { -86, 10, -4 }, { 26662, 10, -4 }, { -13702, 10, -4 }, { -36944, 10, -4 }, { 2665, 10, -3 }, { 39981, 10, -4 }, { 32436, 10, -4 }, { 31504, 10, -4 }, { 24279, 10, -4 }, { 45054, 10, -4 }, { -12652, 10, -4 }, { 5076, 10, -3 }, { -199, 10, -4 }, { -23992, 10, -4 }, { 50886, 10, -4 }, { 1139, 10, -3 }, { -24592, 10, -4 }, { -134, 10, -2 }, { -36115, 10, -4 }, { -25544, 10, -4 }, { -48687, 10, -4 }, { -26062, 10, -4 }, { 18348, 10, -4 }, { 41339, 10, -4 }, { 48281, 10, -4 }, { 36599, 10, -4 }, { 22351, 10, -4 }, { 24524, 10, -4 }, { 32395, 10, -4 }, { 44163, 10, -4 }, { 5175, 10, -3 }, { -14674, 10, -4 }, { -1169, 10, -3 }, { 44958, 10, -4 }, { 61045, 10, -4 }, { 7432, 10, -4 }, { 2282, 10, -4 }, { -32734, 10, -4 }, { -22806, 10, -4 }, { 17408, 10, -4 }, { 28586, 10, -4 } }, y { { -33565, 10, -4 }, { -20847, 10, -4 }, { 23821, 10, -4 }, { 7237, 10, -4 }, { 7486, 10, -4 }, { -37887, 10, -4 }, { -3684, 10, -3 }, { -37123, 10, -4 }, { 6258, 10, -4 }, { 42984, 10, -4 }, { -341, 10, -4 }, { 23003, 10, -4 }, { 32323, 10, -4 }, { -11505, 10, -4 }, { -10491, 10, -4 }, { 19667, 10, -4 }, { 12468, 10, -4 }, { -11025, 10, -4 }, { -23239, 10, -4 }, { 23035, 10, -4 }, { -27105, 10, -4 }, { 29649, 10, -4 }, { -15568, 10, -4 }, { 8312, 10, -4 }, { 24787, 10, -4 }, { -2319, 10, -4 }, { 30662, 10, -4 }, { 9836, 10, -4 }, { 202, 10, -3 }, { 295, 10, -3 }, { -16995, 10, -4 }, { 1024, 10, -3 }, { -31889, 10, -4 }, { 13728, 10, -4 }, { 10521, 10, -4 }, { 18962, 10, -4 }, { -13841, 10, -4 }, { -7204, 10, -4 }, { 14132, 10, -4 }, { 29408, 10, -4 }, { -35954, 10, -4 }, { -29786, 10, -4 }, { 273, 10, -2 }, { 40529, 10, -4 }, { -14089, 10, -4 }, { -17961, 10, -4 }, { 4102, 10, -4 }, { 5578, 10, -4 }, { 29246, 10, -4 }, { 28625, 10, -4 }, { 36582, 10, -4 }, { 30503, 10, -4 } }, z { { 9723, 10, -4 }, { -7596, 10, -4 }, { 3765, 10, -4 }, { -3871, 10, -4 }, { 16991, 10, -4 }, { -4001, 10, -4 }, { 11305, 10, -4 }, { -9695, 10, -4 }, { -6603, 10, -4 }, { -5495, 10, -4 }, { 6197, 10, -4 }, { -8184, 10, -4 }, { 17982, 10, -4 }, { -4756, 10, -4 }, { 1478, 10, -4 }, { 10555, 10, -4 }, { 13077, 10, -4 }, { 11494, 10, -4 }, { 2648, 10, -4 }, { -4169, 10, -4 }, { -2751, 10, -4 }, { -11678, 10, -4 }, { -10727, 10, -4 }, { -88, 10, -2 }, { -2721, 10, -4 }, { -3342, 10, -4 }, { -6017, 10, -4 }, { -2504, 10, -4 }, { -5161, 10, -4 }, { 9, 10, -2 }, { -1447, 10, -4 }, { 4356, 10, -4 }, { -953, 10, -4 }, { 14487, 10, -4 }, { 23795, 10, -4 }, { 10045, 10, -4 }, { 21241, 10, -4 }, { 13251, 10, -4 }, { -1052, 10, -3 }, { -7954, 10, -4 }, { -9147, 10, -4 }, { 5508, 10, -4 }, { -22209, 10, -4 }, { -10912, 10, -4 }, { -19915, 10, -4 }, { -13663, 10, -4 }, { -225, 10, -3 }, { -19124, 10, -4 }, { -7494, 10, -4 }, { 7469, 10, -4 }, { 17694, 10, -4 }, { 27827, 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 "00B6640100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 628589, 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 { 45699, 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 18121215385943494574", "10928967 22 18187074010616868882", "1100329 8 18409171000352455831", "11513181 2 17984990551180664454", "11756154 67 18337957787778418598", "12553582 1 18335970996395091924", "12633257 1 18339066121490228994", "13140716 1 18194960970589920005", "13402501 40 18340487747164765670", "13533116 47 18272926146346528017", "13583140 156 17630882918301521377", "14020679 6 17968109628810527939", "14178342 30 18194955472867886961", "14251757 5 18266184924824254838", "14617045 38 18408890603211998332", "14790565 3 18050008792093122325", "15003188 3 17986686869477053950", "15537594 2 18040151816636766632", "17492 89 18048600622793099759", "1813 80 17240484693262513620", "19301679 30 17976831109962082403", "19319366 153 17749392503633513250", "19591789 44 18120368761789256845", "20764821 26 18335410258376422538", "21421861 104 17975430314688136867", "21585483 110 18118396246951621205", "21703447 108 17767959093271475885", "23559900 14 18339073899354527636", "3117164 225 18341057384488106361", "3493558 16 15692666776027181227", "3633792 109 18340474592339762853", "3737641 26 18337957771194174008", "437815 12 17917153780423196404", "463206 1 18334863835367128220", "563151 74 16987697130714784952", "56633871 153 18410578422464838121", "6287921 2 18052254287300518298", "6433294 58 18265892454710258146", "6823239 73 18342738516581925658", "7097593 13 18337669823222122589", "9543594 6 18268428113054269278" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58429, 10, -2 }, { 1189, 10, -2 }, { 535, 10, -2 }, { 118, 10, -2 }, { 9, 10, -2 }, { 156, 10, -2 }, { -31, 10, -2 }, { 266, 10, -2 }, { -125, 10, -2 }, { -52, 10, -2 }, { 23, 10, -2 }, { 46, 10, -2 }, { -34, 10, -2 }, { 54, 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 { 1247738, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3239, 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, 11, 227, 156, 136, 179, 87, 61, 186, 80, 68, 131, 54, 168, 44, 127, 85, 93, 221, 233, 239, 106, 214, 130, 232, 72, 123, 89, 191, 178, 194, 230, 5, 134, 20, 43, 29, 50, 58, 204, 82, 199, 103, 120, 118, 209, 180, 229, 102, 137, 231, 147, 22, 150, 220, 39, 53, 10, 99, 129, 159, 62, 163, 76, 164, 77, 117, 141, 124, 142, 140, 52, 45, 215, 36, 132, 6, 69, 100, 135, 112, 13, 114, 12, 224, 155, 4, 170, 198, 236, 67, 94, 183, 98, 47, 203, 75, 151, 25, 138, 139, 64, 149, 74, 122, 23, 250, 17, 92, 144, 66, 173, 243, 78, 154, 249, 177, 212, 30, 225, 190, 158, 153, 184, 71, 110, 38, 26, 219, 18, 245, 193, 237, 171, 176, 34, 185, 21, 235, 210, 14, 2, 101, 84, 96, 37, 133, 175, 27, 146, 55, 41, 152, 7, 207, 195, 33, 115, 160, 86, 113, 240, 24, 242, 65, 251, 121, 109, 40, 125, 8, 202, 222, 181, 51, 35, 211, 174, 111, 161, 228, 79, 165, 246, 169, 234, 108, 143, 19, 32, 213, 73, 148, 196, 9, 241, 16, 70, 128, 15, 172, 63, 201, 162, 46, 197, 223, 105, 81, 3, 49, 189, 192, 83, 157, 182, 248, 97, 205, 244, 166, 59, 188, 145, 126, 217, 95, 247, 42, 218, 206, 107, 208, 56, 57, 31, 238, 200, 91, 119, 226, 104, 28, 187, 167, 60, 252, 216, 88, 48, 90, 116 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.34", "10 -0.57", "11 -0.66", "12 -0.66", "13 -0.99", "14 -0.62", "15 -0.62", "16 0.27", "17 0.3", "18 0.3", "19 0.68", "2 -0.34", "20 0.06", "22 0.3", "23 0.06", "24 0.44", "25 0.14", "26 0.57", "27 0.57", "28 -0.14", "29 0.17", "3 -0.34", "30 0.17", "31 0.48", "32 1.16", "33 1.16", "4 -0.34", "5 -0.34", "51 0.36", "52 0.36", "6 -0.34", "7 -0.34", "8 -0.34", "9 -0.57" } }, { 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 { 88, 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 10 acceptor", "1 13 cation", "1 13 donor", "1 15 acceptor", "1 9 acceptor", "3 14 15 31 cation", "6 11 18 19 21 23 26 rings", "6 12 22 24 25 28 29 rings", "6 14 15 28 29 30 31 rings" } } }, count { heavy-atom 33, 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 1 } } }