PC-Compounds ::= { { id { id cid 10274777 }, 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, 54 }, element { s, o, o, o, o, o, n, c, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 16, 16, 17, 17, 18, 18, 19, 20, 21, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 10, 20, 12, 17, 13, 26, 21, 23, 22, 51, 22, 19, 23, 9, 10, 14, 13, 32, 33, 11, 12, 18, 15, 22, 34, 15, 35, 36, 17, 19, 37, 38, 39, 40, 20, 41, 21, 42, 25, 24, 27, 28, 43, 44, 45, 46, 47, 48, 29, 49, 30, 50, 31, 52, 31, 53, 54 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 13, above 3, top 9, bottom 22, below 34, 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, 54 }, conformers { { x { { 17625, 10, -4 }, { -6916, 10, -4 }, { 50125, 10, -4 }, { -45118, 10, -4 }, { 53695, 10, -4 }, { 69761, 10, -4 }, { -27948, 10, -4 }, { 3004, 10, -3 }, { 43575, 10, -4 }, { 18542, 10, -4 }, { 6008, 10, -4 }, { 5096, 10, -4 }, { 46403, 10, -4 }, { 28813, 10, -4 }, { 16483, 10, -4 }, { -2681, 10, -3 }, { -11553, 10, -4 }, { -4104, 10, -4 }, { -32877, 10, -4 }, { 841, 10, -4 }, { -4317, 10, -3 }, { 57941, 10, -4 }, { -35621, 10, -4 }, { -35447, 10, -4 }, { -52035, 10, -4 }, { 52801, 10, -4 }, { -24011, 10, -4 }, { -46702, 10, -4 }, { -23831, 10, -4 }, { -46521, 10, -4 }, { -35085, 10, -4 }, { 44575, 10, -4 }, { 51232, 10, -4 }, { 3754, 10, -3 }, { 37521, 10, -4 }, { 1584, 10, -3 }, { -30355, 10, -4 }, { -30309, 10, -4 }, { -7843, 10, -4 }, { -7777, 10, -4 }, { -14548, 10, -4 }, { -4656, 10, -4 }, { -4684, 10, -3 }, { -60978, 10, -4 }, { -55303, 10, -4 }, { 44893, 10, -4 }, { 53051, 10, -4 }, { 62556, 10, -4 }, { -15112, 10, -4 }, { -55803, 10, -4 }, { 61189, 10, -4 }, { -14924, 10, -4 }, { -55288, 10, -4 }, { -34945, 10, -4 } }, y { { 8895, 10, -4 }, { -29307, 10, -4 }, { -789, 10, -4 }, { -3587, 10, -4 }, { 26677, 10, -4 }, { 12568, 10, -4 }, { -6055, 10, -4 }, { -1052, 10, -3 }, { -4294, 10, -4 }, { -5187, 10, -4 }, { -11211, 10, -4 }, { -22934, 10, -4 }, { 608, 10, -3 }, { -22091, 10, -4 }, { -28252, 10, -4 }, { -30699, 10, -4 }, { -30482, 10, -4 }, { -397, 10, -3 }, { -18095, 10, -4 }, { 7059, 10, -4 }, { -16915, 10, -4 }, { 15117, 10, -4 }, { 2245, 10, -4 }, { 16608, 10, -4 }, { -26129, 10, -4 }, { 8261, 10, -4 }, { 23576, 10, -4 }, { 23705, 10, -4 }, { 3752, 10, -3 }, { 3765, 10, -3 }, { 44557, 10, -4 }, { 302, 10, -4 }, { -12171, 10, -4 }, { 12221, 10, -4 }, { -26437, 10, -4 }, { -373, 10, -2 }, { -32145, 10, -4 }, { -39225, 10, -4 }, { -22215, 10, -4 }, { -39872, 10, -4 }, { -6796, 10, -4 }, { 14122, 10, -4 }, { -30502, 10, -4 }, { -21006, 10, -4 }, { -34273, 10, -4 }, { 15772, 10, -4 }, { 2466, 10, -4 }, { 13077, 10, -4 }, { 18292, 10, -4 }, { 18641, 10, -4 }, { 32534, 10, -4 }, { 42899, 10, -4 }, { 43135, 10, -4 }, { 55415, 10, -4 } }, z { { 21944, 10, -4 }, { 862, 10, -4 }, { -15591, 10, -4 }, { 3496, 10, -4 }, { 5875, 10, -4 }, { -1743, 10, -4 }, { -11016, 10, -4 }, { 5885, 10, -4 }, { 7258, 10, -4 }, { 12034, 10, -4 }, { 10572, 10, -4 }, { 2684, 10, -4 }, { -3705, 10, -4 }, { -183, 10, -3 }, { -3427, 10, -4 }, { -12701, 10, -4 }, { -12529, 10, -4 }, { 17737, 10, -4 }, { -7228, 10, -4 }, { 24286, 10, -4 }, { 1466, 10, -4 }, { 149, 10, -4 }, { -4319, 10, -4 }, { -4042, 10, -4 }, { 8652, 10, -4 }, { -26211, 10, -4 }, { -8053, 10, -4 }, { 245, 10, -4 }, { -7777, 10, -4 }, { 519, 10, -4 }, { -3493, 10, -4 }, { 17165, 10, -4 }, { 7006, 10, -4 }, { -5749, 10, -4 }, { -6682, 10, -4 }, { -9413, 10, -4 }, { -22969, 10, -4 }, { -6753, 10, -4 }, { -18734, 10, -4 }, { -16735, 10, -4 }, { 18104, 10, -4 }, { 30346, 10, -4 }, { 17234, 10, -4 }, { 12338, 10, -4 }, { 2113, 10, -4 }, { -27184, 10, -4 }, { -35492, 10, -4 }, { -25188, 10, -4 }, { -11397, 10, -4 }, { 3367, 10, -4 }, { 8275, 10, -4 }, { -10889, 10, -4 }, { 3839, 10, -4 }, { -328, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "009CC7D900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 707516, 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 { 45796, 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 { "10165383 225 18131356310957127427", "10615611 76 17749402459177145260", "10670039 82 18409161134585554876", "10675989 125 17047099032184366969", "10864689 126 18267305327152554972", "11059048 146 17912931582199456089", "11211813 163 18410860928634295516", "11621639 148 17833547182524474211", "12788726 201 18261384589911376907", "13617811 41 18265603455003255117", "13690498 29 17773869985861783535", "13726171 33 18340772554698943257", "13914758 101 18409445908999319954", "13944108 23 17191223033596501833", "14114206 34 16773798031025094433", "14114211 80 17916309334255591649", "14251764 75 18126008165834968729", "14347329 18 18340758248088494155", "14713325 29 18408325475894891619", "14930077 153 18265347277458427252", "14932702 115 18059848424929395336", "14955137 171 17903080272322259443", "15163728 17 18187660059020672934", "151778 21 17908695134333685921", "15575132 122 18409166602247773269", "15968369 153 18049170152736840396", "18603816 31 12463301267180484964", "19319366 153 17751072506061159497", "19611394 137 17609502975240988011", "21033650 10 18336560390773566574", "21796203 349 17610937808251287387", "22393880 68 18272367573159576992", "22907989 373 18192969601050661047", "23536364 44 17846225423228304120", "27425 322 17678182590379432937", "2838139 119 18186805799063994880", "5283173 99 18271241720660801040", "6287921 2 17622991814001774113", "6608658 132 18269823363303721207", "6700243 42 17767436782304340126", "7808743 9 18338509755642284457" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60749, 10, -2 }, { 1353, 10, -2 }, { 508, 10, -2 }, { 177, 10, -2 }, { 1297, 10, -2 }, { 246, 10, -2 }, { 22, 10, -2 }, { 853, 10, -2 }, { -345, 10, -2 }, { -697, 10, -2 }, { -133, 10, -2 }, { 16, 10, -1 }, { 13, 10, -2 }, { 1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1309223, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3369, 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, 205, 101, 169, 46, 250, 223, 85, 30, 218, 232, 130, 76, 161, 17, 74, 131, 20, 139, 177, 184, 13, 214, 194, 41, 77, 259, 90, 175, 192, 59, 38, 127, 99, 225, 39, 152, 82, 253, 137, 35, 44, 160, 113, 260, 235, 213, 65, 106, 174, 71, 191, 171, 219, 31, 153, 114, 119, 21, 83, 146, 245, 254, 251, 180, 179, 246, 68, 248, 87, 215, 227, 91, 186, 212, 167, 143, 3, 88, 18, 55, 154, 95, 100, 244, 242, 97, 36, 217, 165, 166, 73, 102, 155, 243, 96, 199, 132, 78, 150, 198, 233, 133, 89, 108, 25, 53, 255, 238, 208, 61, 249, 9, 151, 173, 120, 92, 80, 149, 234, 124, 54, 7, 237, 241, 231, 42, 94, 103, 84, 28, 123, 172, 86, 221, 47, 40, 203, 181, 57, 52, 16, 224, 193, 81, 158, 111, 252, 51, 66, 220, 142, 12, 26, 104, 43, 162, 170, 116, 185, 240, 50, 148, 79, 109, 122, 117, 72, 216, 121, 60, 15, 168, 98, 230, 48, 209, 107, 134, 5, 182, 159, 204, 14, 2, 200, 178, 206, 4, 247, 141, 195, 93, 115, 189, 190, 211, 105, 256, 128, 222, 236, 210, 62, 188, 164, 156, 49, 19, 157, 136, 239, 176, 118, 22, 207, 11, 163, 75, 257, 45, 24, 125, 201, 32, 112, 140, 56, 126, 135, 70, 261, 183, 33, 138, 23, 144, 58, 202, 27, 147, 110, 8, 196, 34, 64, 145, 37, 69, 229, 10, 197, 187, 228, 29, 67, 226, 258, 129, 6, 63 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.08", "10 0.04", "12 0.08", "13 0.34", "14 -0.15", "15 -0.15", "16 0.18", "17 0.28", "18 -0.15", "19 0.05", "2 -0.36", "20 -0.11", "21 -0.04", "22 0.66", "23 0.43", "24 0.05", "25 0.18", "26 0.28", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.56", "30 -0.15", "31 -0.15", "35 0.15", "36 0.15", "4 -0.28", "41 0.15", "42 0.15", "49 0.15", "5 -0.65", "50 0.15", "51 0.5", "52 0.15", "53 0.15", "54 0.15", "6 -0.57", "7 -0.57", "8 -0.14", "9 0.14" } }, { 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 { 9, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "3 5 6 22 anion", "5 1 10 11 18 20 rings", "5 4 7 19 21 23 rings", "6 24 27 28 29 30 31 rings", "6 8 10 11 12 14 15 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 1 } } }