PC-Compounds ::= { { id { id cid 4089382 }, 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 { 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, 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, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 5, 6, 12, 6, 13, 7, 13, 19, 20, 8, 35, 36, 9, 9, 10, 17, 18, 37, 14, 19, 14, 15, 20, 38, 39, 40, 16, 41, 21, 22, 28, 29, 26, 42, 27, 43, 44, 45, 24, 46, 25, 47, 24, 25, 31, 48, 49, 30, 50, 30, 51, 32, 52, 33, 53, 54, 55, 56, 57, 34, 58, 34, 59, 60 }, order { single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 33836, 10, -4 }, { 22423, 10, -4 }, { -5, 10, -3 }, { -21412, 10, -4 }, { 4694, 10, -3 }, { 22316, 10, -4 }, { 539, 10, -4 }, { 52479, 10, -4 }, { 11555, 10, -4 }, { -11378, 10, -4 }, { -35198, 10, -4 }, { 32562, 10, -4 }, { 1108, 10, -3 }, { -23929, 10, -4 }, { -48395, 10, -4 }, { 10826, 10, -4 }, { 4991, 10, -3 }, { 60117, 10, -4 }, { -10665, 10, -4 }, { -33444, 10, -4 }, { -50012, 10, -4 }, { -59503, 10, -4 }, { -73846, 10, -4 }, { -62737, 10, -4 }, { -72229, 10, -4 }, { 55054, 10, -4 }, { 6526, 10, -3 }, { -1234, 10, -4 }, { 22634, 10, -4 }, { 62728, 10, -4 }, { -87452, 10, -4 }, { -1483, 10, -4 }, { 22384, 10, -4 }, { 10325, 10, -4 }, { 46817, 10, -4 }, { 53955, 10, -4 }, { 11684, 10, -4 }, { 24191, 10, -4 }, { 31204, 10, -4 }, { 41543, 10, -4 }, { -24823, 10, -4 }, { 44007, 10, -4 }, { 62138, 10, -4 }, { -1279, 10, -4 }, { -41644, 10, -4 }, { -41689, 10, -4 }, { -58678, 10, -4 }, { -63878, 10, -4 }, { -808, 10, -2 }, { 53094, 10, -4 }, { 71231, 10, -4 }, { -10599, 10, -4 }, { 32184, 10, -4 }, { 66733, 10, -4 }, { -88193, 10, -4 }, { -95111, 10, -4 }, { -89699, 10, -4 }, { -10867, 10, -4 }, { 31574, 10, -4 }, { 10131, 10, -4 } }, y { { -10386, 10, -4 }, { 8933, 10, -4 }, { 6942, 10, -4 }, { -34548, 10, -4 }, { -4806, 10, -4 }, { -4352, 10, -4 }, { -6278, 10, -4 }, { -9248, 10, -4 }, { -12541, 10, -4 }, { -13714, 10, -4 }, { -15179, 10, -4 }, { -22081, 10, -4 }, { 13848, 10, -4 }, { -7748, 10, -4 }, { -9261, 10, -4 }, { 27995, 10, -4 }, { -1726, 10, -4 }, { -20839, 10, -4 }, { -27021, 10, -4 }, { -28409, 10, -4 }, { 4359, 10, -4 }, { -17182, 10, -4 }, { 2141, 10, -4 }, { 1006, 10, -3 }, { -11483, 10, -4 }, { -5853, 10, -4 }, { -24965, 10, -4 }, { 35056, 10, -4 }, { 34787, 10, -4 }, { -17471, 10, -4 }, { 8233, 10, -4 }, { 48763, 10, -4 }, { 48495, 10, -4 }, { 55481, 10, -4 }, { 6164, 10, -4 }, { -7693, 10, -4 }, { -23165, 10, -4 }, { -21124, 10, -4 }, { -31121, 10, -4 }, { -23633, 10, -4 }, { 256, 10, -3 }, { 7373, 10, -4 }, { -26765, 10, -4 }, { -32399, 10, -4 }, { -34861, 10, -4 }, { 1085, 10, -3 }, { -27769, 10, -4 }, { 20676, 10, -4 }, { -17737, 10, -4 }, { -11, 10, -4 }, { -34015, 10, -4 }, { 30132, 10, -4 }, { 29624, 10, -4 }, { -20683, 10, -4 }, { 16717, 10, -4 }, { 999, 10, -4 }, { 1173, 10, -3 }, { 54211, 10, -4 }, { 53728, 10, -4 }, { 66154, 10, -4 } }, z { { -17498, 10, -4 }, { -9535, 10, -4 }, { -1065, 10, -4 }, { 6725, 10, -4 }, { -14969, 10, -4 }, { -11885, 10, -4 }, { -3677, 10, -4 }, { -174, 10, -3 }, { -9128, 10, -4 }, { -328, 10, -4 }, { 2466, 10, -4 }, { -2591, 10, -3 }, { -4192, 10, -4 }, { -814, 10, -4 }, { 2069, 10, -4 }, { -154, 10, -3 }, { 9663, 10, -4 }, { -1025, 10, -4 }, { 3468, 10, -4 }, { 6137, 10, -4 }, { 4598, 10, -4 }, { -837, 10, -4 }, { 1314, 10, -4 }, { 4221, 10, -4 }, { -1216, 10, -4 }, { 21955, 10, -4 }, { 11268, 10, -4 }, { -2108, 10, -4 }, { 1631, 10, -4 }, { 22758, 10, -4 }, { 905, 10, -4 }, { 465, 10, -4 }, { 4204, 10, -4 }, { 3621, 10, -4 }, { -15496, 10, -4 }, { -22915, 10, -4 }, { -11172, 10, -4 }, { -3292, 10, -3 }, { -19874, 10, -4 }, { -31994, 10, -4 }, { -4154, 10, -4 }, { 9194, 10, -4 }, { -9905, 10, -4 }, { 4369, 10, -4 }, { 9127, 10, -4 }, { 7182, 10, -4 }, { -3142, 10, -4 }, { 6252, 10, -4 }, { -357, 10, -3 }, { 30898, 10, -4 }, { 11895, 10, -4 }, { -4628, 10, -4 }, { 2249, 10, -4 }, { 32327, 10, -4 }, { 7794, 10, -4 }, { 3903, 10, -4 }, { -922, 10, -3 }, { -8, 10, -4 }, { 668, 10, -3 }, { 5625, 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 "003E662600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1254607, 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 { 40735, 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 { "10050765 1 18122908896149248863", "10074138 170 18049420571337803576", "10439779 11 18411702071639908811", "10653451 467 18200580398372972688", "10721379 63 17605295036993232068", "10985338 15 8790304592400922222", "11136131 41 18050001392155024672", "11456790 92 18260275118765943081", "12107183 9 18410287047329859409", "12549972 3 17607258828504233315", "12788726 201 18262536805641712038", "13008946 113 18044377351745804052", "13560911 43 18409735045881416241", "13782708 43 17967816098003223315", "13785724 45 18412265043326804752", "14028597 1 17968657095137652754", "14068700 675 18273220776897834961", "14400156 260 18120672231689318017", "14466204 15 18410295774777302931", "14705955 166 17845363363584416450", "14725015 67 18336259073032338297", "15131766 46 16341703306505653730", "15183329 4 18334022678949761455", "15420108 30 17626940126040200252", "19301679 30 18193835947415711370", "20642791 105 18042680594565333476", "21133665 82 17546740708956466724", "21223535 225 18269546166684045421", "21703447 108 17688317106543270210", "21814621 53 16008757913258968997", "22223350 30 17751651072405080723", "22899556 56 17838882747787850890", "23559900 14 18341054129045073507", "24771293 8 18130790044487080728", "25223398 141 17458894943295404205", "3004659 81 18113911455018039542", "3103668 31 18190463745079327653", "3411729 13 18194401332625794604", "345986 75 17823679911895230250", "4144715 1 17972040507423153651", "5104073 3 18193287501545315019", "57527293 21 17844504748452050686", "58260988 647 14563086962864829714", "6004065 56 18342174496823380495", "6086070 43 18335427910766012099", "6371009 1 18342178860879145505", "6371380 46 18334013908890053071", "653340 110 18051979121514701384", "79837 15 17834955270578560344", "9981440 41 17400082968448567888" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67978, 10, -2 }, { 19, 10, 0 }, { 583, 10, -2 }, { 147, 10, -2 }, { 2437, 10, -2 }, { 1124, 10, -2 }, { 13, 10, -2 }, { -119, 10, -1 }, { -55, 10, -1 }, { -373, 10, -2 }, { -82, 10, -2 }, { -342, 10, -2 }, { -106, 10, -2 }, { -19, 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 { 1509178, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3579, 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, 103, 15, 222, 146, 32, 184, 178, 177, 227, 159, 90, 231, 104, 31, 50, 18, 115, 130, 140, 14, 86, 226, 2, 214, 99, 9, 10, 181, 25, 213, 59, 80, 61, 87, 95, 148, 172, 36, 34, 216, 110, 68, 193, 49, 77, 156, 211, 76, 88, 223, 113, 62, 107, 230, 26, 84, 220, 66, 69, 44, 96, 132, 215, 160, 183, 224, 75, 37, 114, 139, 118, 161, 219, 63, 7, 199, 4, 209, 192, 27, 144, 64, 23, 204, 42, 194, 100, 149, 217, 135, 70, 17, 28, 233, 20, 73, 221, 157, 112, 81, 3, 176, 53, 228, 38, 79, 200, 164, 202, 40, 48, 94, 54, 154, 106, 126, 147, 232, 129, 89, 123, 171, 158, 152, 188, 22, 141, 108, 52, 137, 98, 74, 124, 21, 58, 105, 185, 35, 173, 41, 168, 116, 29, 60, 5, 145, 85, 127, 12, 155, 111, 175, 93, 71, 55, 136, 131, 234, 109, 198, 46, 97, 182, 83, 56, 201, 117, 72, 210, 190, 125, 39, 189, 229, 205, 33, 170, 121, 16, 134, 128, 57, 82, 91, 30, 150, 163, 196, 45, 119, 122, 92, 225, 8, 206, 67, 65, 120, 153, 101, 11, 133, 43, 19, 207, 208, 102, 24, 162, 203, 143, 13, 142, 187, 218, 186, 47, 166, 6, 138, 197, 51, 78, 169, 212, 174, 179, 167, 195, 151, 191, 165, 180 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.84", "12 0.37", "13 0.62", "14 -0.15", "17 -0.15", "18 -0.15", "19 0.16", "2 -0.62", "20 0.16", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.62", "30 -0.15", "31 0.14", "32 -0.15", "33 -0.15", "34 -0.15", "37 0.15", "4 -0.62", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.51", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "58 0.15", "59 0.15", "6 0.41", "60 0.15", "7 0.31", "8 -0.14", "9 -0.15" } }, { 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 { 6, 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 { "8", "1 4 acceptor", "3 1 2 6 cation", "3 2 3 13 cation", "6 15 21 22 23 24 25 rings", "6 16 28 29 32 33 34 rings", "6 2 3 6 7 9 13 rings", "6 4 10 11 14 19 20 rings", "6 8 17 18 26 27 30 rings" } } }, count { heavy-atom 34, 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 1 } } }