PC-Compounds ::= { { id { id cid 650772 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 13, 13, 13, 14, 15, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26 }, aid2 { 16, 21, 12, 17, 24, 18, 25, 14, 15, 16, 10, 12, 14, 11, 12, 15, 11, 13, 16, 27, 28, 29, 17, 18, 19, 20, 22, 30, 23, 31, 26, 32, 33, 24, 34, 25, 35, 36, 37, 38, 39, 40 }, order { single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { -29398, 10, -4 }, { 13556, 10, -4 }, { 3044, 10, -3 }, { -5747, 10, -4 }, { 26857, 10, -4 }, { -27011, 10, -4 }, { -32137, 10, -4 }, { 10673, 10, -4 }, { -8022, 10, -4 }, { -845, 10, -4 }, { -11695, 10, -4 }, { 6465, 10, -4 }, { -241, 10, -4 }, { 23872, 10, -4 }, { -16938, 10, -4 }, { -25497, 10, -4 }, { 34181, 10, -4 }, { -13094, 10, -4 }, { 47493, 10, -4 }, { -1563, 10, -3 }, { -42807, 10, -4 }, { 52377, 10, -4 }, { -939, 10, -3 }, { 4162, 10, -3 }, { -3514, 10, -4 }, { -45568, 10, -4 }, { -10144, 10, -4 }, { 6074, 10, -4 }, { 3734, 10, -4 }, { 53075, 10, -4 }, { -21242, 10, -4 }, { -49799, 10, -4 }, { -43989, 10, -4 }, { 62473, 10, -4 }, { -9193, 10, -4 }, { 40331, 10, -4 }, { 2301, 10, -4 }, { -55758, 10, -4 }, { -38528, 10, -4 }, { -44242, 10, -4 } }, y { { 15649, 10, -4 }, { -11938, 10, -4 }, { -328, 10, -4 }, { -25793, 10, -4 }, { 2738, 10, -3 }, { -11085, 10, -4 }, { 19806, 10, -4 }, { 11518, 10, -4 }, { -1802, 10, -4 }, { 19385, 10, -4 }, { 11496, 10, -4 }, { -2226, 10, -4 }, { 34116, 10, -4 }, { 16619, 10, -4 }, { -12427, 10, -4 }, { 1614, 10, -3 }, { 7996, 10, -4 }, { -25553, 10, -4 }, { 6685, 10, -4 }, { -3819, 10, -3 }, { 19935, 10, -4 }, { -3192, 10, -4 }, { -46932, 10, -4 }, { -7142, 10, -4 }, { -38905, 10, -4 }, { 18789, 10, -4 }, { 38326, 10, -4 }, { 3647, 10, -3 }, { 39233, 10, -4 }, { 12096, 10, -4 }, { -40885, 10, -4 }, { 13602, 10, -4 }, { 30348, 10, -4 }, { -6962, 10, -4 }, { -57731, 10, -4 }, { -1431, 10, -3 }, { -40866, 10, -4 }, { 21992, 10, -4 }, { 24928, 10, -4 }, { 8457, 10, -4 } }, z { { -942, 10, -3 }, { 8768, 10, -4 }, { -11326, 10, -4 }, { -7971, 10, -4 }, { 9684, 10, -4 }, { 15639, 10, -4 }, { 13189, 10, -4 }, { 4355, 10, -4 }, { 6018, 10, -4 }, { 3595, 10, -4 }, { 4555, 10, -4 }, { 6504, 10, -4 }, { 1325, 10, -4 }, { 449, 10, -3 }, { 8674, 10, -4 }, { 3586, 10, -4 }, { -1334, 10, -4 }, { 3389, 10, -4 }, { 1523, 10, -4 }, { 7958, 10, -4 }, { -12011, 10, -4 }, { -736, 10, -3 }, { -1257, 10, -4 }, { -14966, 10, -4 }, { -10757, 10, -4 }, { -26851, 10, -4 }, { -687, 10, -4 }, { -7304, 10, -4 }, { 10144, 10, -4 }, { 9029, 10, -4 }, { 16791, 10, -4 }, { -6437, 10, -4 }, { -8812, 10, -4 }, { -812, 10, -3 }, { -1006, 10, -4 }, { -22943, 10, -4 }, { -19646, 10, -4 }, { -29193, 10, -4 }, { -32565, 10, -4 }, { -30229, 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 "0009EE1400000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 674523, 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 { 45681, 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 { "105312 117 18040714719308851973", "10693767 8 17915159240323250367", "107951 10 17604159137801163115", "116883 192 18052822730216378698", "12969540 114 18335695001580574749", "13140716 1 18194416484595097843", "13149001 5 18340193202297163773", "13257819 37 18260833683162285199", "13911987 19 18335139739624148101", "14790565 3 18124335821355123648", "15927050 60 16757201766809296788", "16752209 62 18335410313841654675", "1813 80 17470172917112845579", "19141452 34 18128273365540279850", "19591789 44 18339656584782686891", "20028762 73 18130237033958582571", "20511986 3 17967810540773815552", "20602899 9 18343863312297006105", "20775438 99 17554005061060534759", "21344244 181 18272643572021506239", "22182313 1 18339077206500379960", "22907989 373 18188780585939103597", "23114952 82 17539397740038354165", "23559900 14 18341903979030739756", "238 59 18268982090773640631", "2748010 2 18410018740580635169", "3084891 72 18339642218259473904", "3298306 158 18337110042806658383", "340366 18 18187659011091059116", "4015057 19 17703783747864340192", "4409770 3 18409173228828695615", "44802255 64 17604160233455582526", "5104073 3 10087374279280615604", "58779409 8 18335132120409654191", "81228 2 17975136749003792641", "9709674 26 18200032983695594696" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48402, 10, -2 }, { 796, 10, -2 }, { 521, 10, -2 }, { 151, 10, -2 }, { 587, 10, -2 }, { 624, 10, -2 }, { 76, 10, -2 }, { -495, 10, -2 }, { 406, 10, -2 }, { -399, 10, -2 }, { 2, 10, -1 }, { -138, 10, -2 }, { -36, 10, -2 }, { 199, 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 { 1053703, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2641, 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 { 5, 121, 130, 187, 52, 160, 155, 45, 148, 197, 57, 195, 110, 83, 120, 147, 182, 102, 178, 94, 53, 112, 191, 156, 126, 162, 26, 76, 108, 105, 12, 179, 25, 180, 31, 202, 190, 87, 66, 193, 132, 175, 125, 137, 152, 109, 164, 176, 42, 199, 39, 171, 63, 81, 79, 129, 188, 99, 128, 59, 140, 142, 13, 78, 50, 70, 55, 98, 64, 150, 49, 158, 115, 186, 111, 141, 194, 90, 74, 30, 198, 127, 48, 167, 200, 118, 44, 183, 201, 117, 149, 153, 122, 77, 184, 151, 28, 72, 56, 9, 136, 92, 172, 93, 154, 75, 6, 196, 204, 20, 104, 203, 134, 37, 73, 181, 88, 100, 17, 34, 177, 113, 24, 23, 51, 103, 15, 169, 10, 145, 163, 36, 62, 133, 106, 170, 61, 68, 91, 8, 157, 38, 192, 22, 159, 1, 80, 144, 43, 101, 11, 54, 85, 174, 116, 138, 131, 47, 107, 161, 33, 173, 96, 69, 123, 185, 67, 29, 97, 4, 46, 139, 84, 135, 16, 58, 60, 19, 71, 166, 168, 2, 35, 14, 65, 40, 119, 3, 32, 86, 124, 89, 82, 146, 18, 165, 189, 7, 21, 143, 95, 41, 114, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.43", "10 -0.03", "11 0.12", "12 0.69", "13 0.14", "14 0.71", "15 0.71", "16 0.71", "17 0.05", "18 0.05", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.28", "22 -0.15", "23 -0.15", "24 -0.01", "25 -0.01", "3 -0.28", "30 0.15", "31 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.28", "5 -0.57", "6 -0.57", "7 -0.57", "8 -0.23", "9 -0.23" } }, { 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 { 7, 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 3 17 19 22 24 rings", "5 4 18 20 23 25 rings", "5 8 9 10 11 12 rings" } } }, count { heavy-atom 26, 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 } } }