PC-Compounds ::= { { id { id cid 8031181 }, 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 }, element { s, o, o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 12, 17, 9, 13, 18, 21, 18, 19, 22, 25, 17, 19, 36, 19, 20, 37, 10, 14, 15, 11, 26, 27, 12, 16, 13, 28, 29, 30, 31, 32, 33, 34, 35, 17, 18, 22, 38, 39, 40, 41, 42, 23, 24, 43, 25, 44, 45 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -6895, 10, -4 }, { -4645, 10, -3 }, { -4675, 10, -4 }, { -26173, 10, -4 }, { 20223, 10, -4 }, { 55613, 10, -4 }, { 8563, 10, -4 }, { 31404, 10, -4 }, { -49595, 10, -4 }, { -41354, 10, -4 }, { -27128, 10, -4 }, { -23522, 10, -4 }, { -32894, 10, -4 }, { -47437, 10, -4 }, { -64515, 10, -4 }, { -15934, 10, -4 }, { -4285, 10, -4 }, { -16332, 10, -4 }, { 1997, 10, -3 }, { 44506, 10, -4 }, { -4385, 10, -4 }, { 51832, 10, -4 }, { 55414, 10, -4 }, { 62096, 10, -4 }, { 61952, 10, -4 }, { -42075, 10, -4 }, { -45405, 10, -4 }, { -31553, 10, -4 }, { -31424, 10, -4 }, { -36875, 10, -4 }, { -52655, 10, -4 }, { -51115, 10, -4 }, { -66622, 10, -4 }, { -67875, 10, -4 }, { -70597, 10, -4 }, { 9995, 10, -4 }, { 30508, 10, -4 }, { 50017, 10, -4 }, { 43526, 10, -4 }, { -12058, 10, -4 }, { -5831, 10, -4 }, { 5431, 10, -4 }, { 53574, 10, -4 }, { 66468, 10, -4 }, { 65728, 10, -4 } }, y { { -15293, 10, -4 }, { -20192, 10, -4 }, { 282, 10, -2 }, { 29763, 10, -4 }, { -14112, 10, -4 }, { -15165, 10, -4 }, { 5967, 10, -4 }, { 6091, 10, -4 }, { -9075, 10, -4 }, { 3364, 10, -4 }, { -303, 10, -4 }, { -13446, 10, -4 }, { -2499, 10, -3 }, { -12723, 10, -4 }, { -618, 10, -3 }, { 8449, 10, -4 }, { 1599, 10, -4 }, { 22776, 10, -4 }, { -1902, 10, -4 }, { 712, 10, -4 }, { 42409, 10, -4 }, { -235, 10, -3 }, { 5413, 10, -4 }, { -3307, 10, -4 }, { -15706, 10, -4 }, { 11174, 10, -4 }, { 7494, 10, -4 }, { -31735, 10, -4 }, { -30768, 10, -4 }, { -14342, 10, -4 }, { -22036, 10, -4 }, { -4812, 10, -4 }, { -4109, 10, -4 }, { 2374, 10, -4 }, { -14895, 10, -4 }, { 15998, 10, -4 }, { 16105, 10, -4 }, { 8261, 10, -4 }, { -8265, 10, -4 }, { 45475, 10, -4 }, { 4743, 10, -3 }, { 45141, 10, -4 }, { 15982, 10, -4 }, { -86, 10, -3 }, { -25415, 10, -4 } }, z { { 6405, 10, -4 }, { 3091, 10, -4 }, { -4129, 10, -4 }, { 368, 10, -3 }, { 11015, 10, -4 }, { -517, 10, -4 }, { 6884, 10, -4 }, { 10851, 10, -4 }, { -5582, 10, -4 }, { -1364, 10, -4 }, { 1314, 10, -4 }, { 3369, 10, -4 }, { 2615, 10, -4 }, { -20358, 10, -4 }, { -3436, 10, -4 }, { 2357, 10, -4 }, { 5101, 10, -4 }, { 837, 10, -4 }, { 9691, 10, -4 }, { 13695, 10, -4 }, { -5894, 10, -4 }, { 926, 10, -4 }, { -9552, 10, -4 }, { -18476, 10, -4 }, { -12525, 10, -4 }, { -902, 10, -3 }, { 7971, 10, -4 }, { 11132, 10, -4 }, { -6567, 10, -4 }, { -2273, 10, -3 }, { -22836, 10, -4 }, { -26982, 10, -4 }, { 712, 10, -3 }, { -9389, 10, -4 }, { -6125, 10, -4 }, { 6104, 10, -4 }, { 9424, 10, -4 }, { 19394, 10, -4 }, { 19891, 10, -4 }, { -13063, 10, -4 }, { 3717, 10, -4 }, { -9852, 10, -4 }, { -10826, 10, -4 }, { -28048, 10, -4 }, { -15383, 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 "007A8BCD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 554679, 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 { 50854, 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 { "10670039 82 18260552174236896140", "11056379 131 18338517421969568905", "11524674 6 15841549678428352199", "11578080 2 14619144536968580297", "12166972 35 17676773157641971389", "12236239 1 17385721395988286634", "12390115 104 18127979598763027969", "12788726 201 18115016420668270873", "12954195 1 18270685264070216400", "13009979 54 18129669733192507649", "13533116 47 15913329117847714522", "13540713 5 17825941529724254448", "13617811 41 18335135397374820526", "13668630 136 16773804684451674822", "13673619 4 17917715699563172920", "13757389 114 18124605188766447957", "13782708 43 17704069594906689982", "14347332 77 18339637824755791386", "14528608 73 17313104181203246590", "14556957 393 18040725740010681548", "14840074 17 17988925599626285879", "14910302 57 18131062736851789226", "14955137 171 18267590276867791723", "15183329 4 18408327670623400338", "15250474 111 18188483567734900162", "15348495 7 8069736370267244894", "15475509 8 18412545410054207985", "15575132 122 17458343005131240014", "15961568 22 18262795311255604312", "16087824 20 18264767659396786789", "16994733 274 14634857631670519053", "17844677 252 17489591169054120256", "21267235 1 18410295848282519891", "21424621 283 12613301020255928639", "21641784 216 17822290145913574796", "21857420 4 16190537104436874438", "22122407 14 14635163308661543558", "221357 26 18342458140984889632", "2215653 11 18202001049227083094", "2297311 6 18411141341931352243", "23366157 5 17608646111805764490", "23402539 116 18340194246406122625", "23557571 272 18343305829536583780", "23559900 14 18265890435627262409", "23576562 1 18042958969403481159", "25147074 1 17896592891424507794", "255183 451 18049722121007817479", "2838139 119 14634860981481525270", "2916195 48 11530473437242984711", "3004659 81 18113898299189702892", "335352 9 18408598185428640631", "34797466 226 18271807964748747208", "437815 12 17846780719244250480", "46194498 28 18273498992584925596", "497634 4 18130796624735973224", "59755656 215 18410854339221488007", "59755656 520 17914343385568786385", "7237137 82 18113612357252228669" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47903, 10, -2 }, { 1552, 10, -2 }, { 314, 10, -2 }, { 133, 10, -2 }, { 1493, 10, -2 }, { 392, 10, -2 }, { -46, 10, -2 }, { -864, 10, -2 }, { -669, 10, -2 }, { -23, 10, -1 }, { -41, 10, -2 }, { 114, 10, -2 }, { -35, 10, -2 }, { 13, 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 { 1011949, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2725, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 242, 143, 155, 53, 225, 167, 254, 272, 231, 179, 12, 90, 116, 256, 190, 270, 47, 98, 206, 209, 170, 44, 131, 21, 15, 211, 184, 76, 253, 109, 207, 104, 186, 182, 267, 205, 40, 269, 259, 153, 43, 222, 268, 6, 235, 101, 142, 263, 33, 80, 173, 217, 95, 71, 239, 134, 108, 227, 181, 277, 288, 224, 264, 73, 72, 243, 92, 105, 146, 185, 29, 99, 279, 77, 135, 149, 197, 56, 55, 111, 139, 11, 176, 106, 210, 51, 221, 137, 48, 241, 120, 140, 171, 130, 9, 199, 273, 37, 174, 50, 240, 19, 63, 148, 93, 255, 229, 113, 286, 147, 42, 156, 201, 136, 161, 13, 75, 195, 244, 67, 196, 285, 144, 165, 85, 246, 7, 127, 289, 258, 107, 290, 220, 166, 59, 141, 251, 200, 203, 112, 180, 145, 34, 237, 284, 60, 213, 23, 230, 69, 183, 208, 114, 232, 28, 164, 20, 280, 45, 118, 84, 188, 226, 198, 234, 126, 215, 212, 122, 41, 247, 262, 249, 94, 158, 110, 248, 39, 132, 236, 18, 275, 32, 81, 178, 10, 22, 124, 38, 214, 202, 2, 17, 260, 172, 91, 123, 266, 125, 218, 168, 238, 79, 175, 54, 223, 281, 97, 192, 36, 154, 26, 250, 265, 287, 252, 82, 219, 89, 3, 150, 162, 193, 245, 274, 102, 276, 35, 103, 57, 119, 177, 163, 64, 24, 283, 159, 46, 66, 152, 78, 5, 204, 271, 87, 157, 138, 151, 115, 27, 257, 68, 121, 117, 228, 278, 70, 189, 160, 100, 74, 86, 129, 14, 169, 282, 52, 233, 16, 194, 128, 96, 61, 8, 30, 65, 191, 261, 58, 187, 133, 49, 4, 31, 62, 216, 88, 83, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.08", "10 0.18", "11 -0.18", "12 -0.14", "13 0.46", "16 -0.09", "17 0.1", "18 0.81", "19 0.69", "2 -0.56", "20 0.48", "21 0.28", "22 -0.04", "23 -0.15", "24 -0.15", "25 -0.01", "3 -0.43", "36 0.37", "37 0.37", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 -0.28", "7 -0.49", "8 -0.73", "9 0.28" } }, { 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 { 78, 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 { "10", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "3 9 14 15 hydrophobe", "5 1 11 12 16 17 rings", "5 6 22 23 24 25 rings", "6 2 9 10 11 12 13 rings" } } }, count { heavy-atom 25, 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 7 } } }