PC-Compound ::= { id { id cid 3179721 }, 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, 55, 56, 57, 58, 59, 60 }, element { f, o, o, o, o, n, n, n, 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, c, h, h, 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, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34 }, aid2 { 35, 17, 20, 25, 28, 26, 28, 12, 17, 45, 18, 19, 20, 9, 10, 22, 29, 11, 29, 13, 14, 36, 15, 37, 38, 16, 39, 40, 16, 41, 42, 43, 44, 18, 46, 47, 21, 48, 49, 22, 23, 24, 50, 51, 25, 52, 27, 53, 26, 27, 54, 55, 56, 30, 31, 32, 33, 57, 34, 58, 35, 59, 35, 60 }, order { single, double, double, single, single, single, 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, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 84993, 10, -4 }, { -16786, 10, -4 }, { 8759, 10, -4 }, { -50837, 10, -4 }, { -36446, 10, -4 }, { -35258, 10, -4 }, { -11563, 10, -4 }, { 24192, 10, -4 }, { 29781, 10, -4 }, { 32169, 10, -4 }, { 44283, 10, -4 }, { -41277, 10, -4 }, { -56384, 10, -4 }, { -36741, 10, -4 }, { -58421, 10, -4 }, { -45635, 10, -4 }, { -23426, 10, -4 }, { -19244, 10, -4 }, { -19134, 10, -4 }, { 249, 10, -3 }, { -23462, 10, -4 }, { 9714, 10, -4 }, { -35752, 10, -4 }, { -15041, 10, -4 }, { -39293, 10, -4 }, { -31076, 10, -4 }, { -18866, 10, -4 }, { -48962, 10, -4 }, { 42515, 10, -4 }, { 53452, 10, -4 }, { 51087, 10, -4 }, { 6651, 10, -3 }, { 61734, 10, -4 }, { 77156, 10, -4 }, { 74769, 10, -4 }, { -38704, 10, -4 }, { -60965, 10, -4 }, { -61066, 10, -4 }, { -38641, 10, -4 }, { -2611, 10, -3 }, { -67241, 10, -4 }, { -59984, 10, -4 }, { -40688, 10, -4 }, { -47702, 10, -4 }, { -39623, 10, -4 }, { -13387, 10, -4 }, { -27942, 10, -4 }, { -1289, 10, -3 }, { -27752, 10, -4 }, { 6192, 10, -4 }, { 8159, 10, -4 }, { -42394, 10, -4 }, { -5503, 10, -4 }, { -12431, 10, -4 }, { -5716, 10, -3 }, { -4934, 10, -3 }, { 41064, 10, -4 }, { 6869, 10, -3 }, { 59883, 10, -4 }, { 87307, 10, -4 } }, y { { -9974, 10, -4 }, { 7904, 10, -4 }, { -8078, 10, -4 }, { -24274, 10, -4 }, { -4254, 10, -3 }, { 20663, 10, -4 }, { 3378, 10, -4 }, { 12213, 10, -4 }, { 7162, 10, -4 }, { 15453, 10, -4 }, { 12336, 10, -4 }, { 21685, 10, -4 }, { 23525, 10, -4 }, { 34254, 10, -4 }, { 38498, 10, -4 }, { 45344, 10, -4 }, { 13807, 10, -4 }, { 14908, 10, -4 }, { -8026, 10, -4 }, { 2026, 10, -4 }, { -17478, 10, -4 }, { 14153, 10, -4 }, { -15552, 10, -4 }, { -28078, 10, -4 }, { -24495, 10, -4 }, { -34925, 10, -4 }, { -36991, 10, -4 }, { -35732, 10, -4 }, { 7413, 10, -4 }, { 2936, 10, -4 }, { -2023, 10, -4 }, { 3519, 10, -4 }, { -6382, 10, -4 }, { -839, 10, -4 }, { -5789, 10, -4 }, { 12692, 10, -4 }, { 2069, 10, -3 }, { 17526, 10, -4 }, { 33162, 10, -4 }, { 36496, 10, -4 }, { 42126, 10, -4 }, { 40612, 10, -4 }, { 50322, 10, -4 }, { 52986, 10, -4 }, { 25759, 10, -4 }, { 24077, 10, -4 }, { 15857, 10, -4 }, { -1341, 10, -3 }, { -439, 10, -3 }, { 16473, 10, -4 }, { 22804, 10, -4 }, { -7449, 10, -4 }, { -2958, 10, -3 }, { -45233, 10, -4 }, { -42794, 10, -4 }, { -32412, 10, -4 }, { -2632, 10, -4 }, { 7325, 10, -4 }, { -10238, 10, -4 }, { -381, 10, -4 } }, z { { -25775, 10, -4 }, { -6522, 10, -4 }, { 22404, 10, -4 }, { -87, 10, -2 }, { -15026, 10, -4 }, { -487, 10, -4 }, { 20135, 10, -4 }, { 1262, 10, -3 }, { 1683, 10, -4 }, { 22729, 10, -4 }, { 18287, 10, -4 }, { -13551, 10, -4 }, { -12723, 10, -4 }, { -20865, 10, -4 }, { -10472, 10, -4 }, { -15312, 10, -4 }, { 1962, 10, -4 }, { 16469, 10, -4 }, { 25487, 10, -4 }, { 19106, 10, -4 }, { 14654, 10, -4 }, { 13508, 10, -4 }, { 8398, 10, -4 }, { 11029, 10, -4 }, { -1495, 10, -4 }, { -5108, 10, -4 }, { 975, 10, -4 }, { -17257, 10, -4 }, { 5698, 10, -4 }, { -2406, 10, -4 }, { -15243, 10, -4 }, { 251, 10, -3 }, { -2313, 10, -3 }, { -538, 10, -3 }, { -18199, 10, -4 }, { -19251, 10, -4 }, { -2228, 10, -3 }, { -4853, 10, -4 }, { -31614, 10, -4 }, { -19536, 10, -4 }, { -15849, 10, -4 }, { 168, 10, -4 }, { -6889, 10, -4 }, { -22871, 10, -4 }, { 7143, 10, -4 }, { 17513, 10, -4 }, { 23055, 10, -4 }, { 32731, 10, -4 }, { 31217, 10, -4 }, { 3421, 10, -4 }, { 20031, 10, -4 }, { 11192, 10, -4 }, { 16007, 10, -4 }, { -1887, 10, -4 }, { -1551, 10, -3 }, { -27696, 10, -4 }, { -19413, 10, -4 }, { 12458, 10, -4 }, { -33113, 10, -4 }, { -1546, 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 "003084C900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 742217, 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 { 55979, 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 { "10952577 141 17968666990526707364", "11200772 48 18408887295802532341", "11410812 94 18334573556388209308", "11621639 307 16805608083918126804", "12717326 150 16056332626009445246", "1361 87 18060703883878325888", "13690498 29 18337116760061377001", "13757389 114 18335411328061130933", "13782708 43 18201721816545041366", "14004919 189 14333116507791675645", "14856354 85 17532108231744629859", "14910302 57 18200589336225860938", "14930077 153 18041289871238234253", "15131766 46 15430038768309175236", "15198563 99 18263347227500476189", "15444296 9 18201164334269682831", "15629462 23 17132396108199818769", "15664458 18 18261099795980072335", "15803439 3 18268416941955109407", "17627616 140 18339371769071376562", "17980427 26 16517635959611609563", "18603816 31 16128372692739674071", "21033650 10 18260263070654534707", "21223535 225 17386016083239377356", "21307412 95 18201728306266863084", "22122407 14 13840525372978487790", "22393880 68 18341610434636609234", "24771750 20 17833258728600752581", "25025965 108 16126125115279937262", "3610482 184 17748825185581780568", "4015057 19 17275096245668599544", "44880568 143 18408605886063214692", "484985 159 17703520947310356883", "508706 21 18337676416128836298", "59755656 520 18272658905181418505", "6608658 132 17676477329127780797" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65965, 10, -2 }, { 1919, 10, -2 }, { 528, 10, -2 }, { 264, 10, -2 }, { 4208, 10, -2 }, { 86, 10, -2 }, { -29, 10, -2 }, { -432, 10, -2 }, { 1551, 10, -2 }, { -1585, 10, -2 }, { 321, 10, -2 }, { 164, 10, -2 }, { 4, 10, -2 }, { 259, 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 { 1434923, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3602, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 71, 128, 175, 267, 82, 232, 127, 255, 115, 23, 49, 105, 194, 11, 22, 134, 231, 147, 91, 29, 207, 78, 162, 116, 247, 221, 86, 235, 215, 94, 209, 225, 174, 30, 87, 126, 183, 230, 58, 53, 130, 250, 101, 143, 179, 206, 256, 85, 216, 166, 135, 237, 24, 253, 265, 46, 245, 204, 14, 99, 191, 62, 197, 93, 224, 55, 123, 173, 21, 42, 220, 219, 234, 189, 20, 165, 84, 106, 184, 50, 202, 39, 32, 138, 158, 81, 150, 61, 44, 118, 145, 113, 252, 119, 90, 37, 270, 68, 149, 172, 72, 121, 144, 43, 54, 112, 111, 218, 96, 182, 57, 176, 161, 214, 4, 79, 67, 228, 213, 95, 25, 187, 97, 133, 7, 246, 10, 200, 254, 168, 5, 260, 269, 170, 19, 104, 137, 80, 139, 268, 258, 210, 107, 240, 17, 155, 223, 259, 89, 264, 132, 15, 199, 33, 74, 177, 114, 59, 167, 131, 153, 9, 122, 103, 159, 48, 185, 266, 188, 238, 64, 13, 76, 212, 35, 56, 208, 243, 146, 129, 227, 109, 102, 26, 257, 108, 181, 18, 203, 148, 75, 69, 169, 195, 171, 262, 251, 41, 38, 124, 63, 196, 164, 40, 120, 242, 31, 211, 70, 34, 157, 180, 8, 217, 156, 73, 66, 261, 3, 92, 140, 125, 83, 163, 60, 47, 154, 233, 198, 142, 98, 249, 100, 36, 45, 160, 141, 222, 16, 236, 248, 178, 241, 263, 193, 52, 151, 244, 12, 152, 136, 239, 6, 190, 65, 51, 77, 117, 226, 28, 201, 205, 110, 229, 88, 2, 192, 27, 186 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "39", "1 -0.19", "10 -0.42", "11 -0.23", "12 0.3", "17 0.57", "18 0.36", "19 0.44", "2 -0.57", "20 0.57", "21 -0.14", "22 0.32", "23 -0.15", "24 -0.15", "25 0.08", "26 0.08", "27 -0.15", "28 0.56", "29 0.46", "3 -0.57", "30 0.05", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.19", "4 -0.36", "45 0.37", "5 -0.36", "52 0.15", "53 0.15", "54 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "7 -0.66", "8 0.58", "9 -0.71" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 116, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 9 11 29 cation", "5 12 13 14 15 16 rings", "5 4 5 25 26 28 rings", "5 8 9 10 11 29 rings", "6 21 23 24 25 26 27 rings", "6 30 31 32 33 34 35 rings" } } }, count { heavy-atom 35, 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 2 } }