PC-Compounds ::= { { id { id cid 10303164 }, 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, 61, 62, 63, 64 }, element { cl, cl, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 32, 33, 33, 33, 34, 34, 35, 35, 35, 36, 36, 37, 38, 38, 39 }, aid2 { 20, 22, 12, 27, 33, 31, 35, 32, 12, 13, 16, 24, 32, 52, 37, 39, 11, 12, 14, 15, 13, 17, 18, 19, 20, 40, 41, 42, 21, 43, 44, 22, 45, 23, 46, 24, 47, 25, 27, 28, 23, 48, 26, 26, 49, 50, 29, 30, 51, 31, 53, 31, 54, 34, 55, 56, 57, 36, 37, 58, 59, 60, 38, 61, 62, 39, 63, 64 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 14, below 15, parity any, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 3977, 10, -4 }, { 12956, 10, -4 }, { 825, 10, -3 }, { 34353, 10, -4 }, { 81004, 10, -4 }, { -63323, 10, -4 }, { 22774, 10, -4 }, { -47465, 10, -4 }, { -93922, 10, -4 }, { 1477, 10, -4 }, { 9861, 10, -4 }, { 10939, 10, -4 }, { 22185, 10, -4 }, { -11131, 10, -4 }, { -1534, 10, -4 }, { 34143, 10, -4 }, { 6812, 10, -4 }, { 31767, 10, -4 }, { -23306, 10, -4 }, { -10906, 10, -4 }, { 46535, 10, -4 }, { 16368, 10, -4 }, { 28743, 10, -4 }, { -35275, 10, -4 }, { -22874, 10, -4 }, { -3506, 10, -3 }, { 46031, 10, -4 }, { 58507, 10, -4 }, { 57636, 10, -4 }, { 70111, 10, -4 }, { 69678, 10, -4 }, { -6037, 10, -3 }, { 34819, 10, -4 }, { -7146, 10, -3 }, { 92965, 10, -4 }, { -69628, 10, -4 }, { -8344, 10, -3 }, { -80181, 10, -4 }, { -92014, 10, -4 }, { -7047, 10, -4 }, { -6694, 10, -4 }, { 7855, 10, -4 }, { 35505, 10, -4 }, { 31982, 10, -4 }, { -2773, 10, -4 }, { 41276, 10, -4 }, { -24243, 10, -4 }, { 36119, 10, -4 }, { -22861, 10, -4 }, { -43875, 10, -4 }, { 58981, 10, -4 }, { -46527, 10, -4 }, { 57994, 10, -4 }, { 79117, 10, -4 }, { 37406, 10, -4 }, { 41383, 10, -4 }, { 24736, 10, -4 }, { 100968, 10, -4 }, { 92172, 10, -4 }, { 9586, 10, -3 }, { -60509, 10, -4 }, { -85298, 10, -4 }, { -79213, 10, -4 }, { -100554, 10, -4 } }, y { { -17147, 10, -4 }, { -40547, 10, -4 }, { 17414, 10, -4 }, { 20494, 10, -4 }, { 13738, 10, -4 }, { -9016, 10, -4 }, { 273, 10, -4 }, { 1396, 10, -4 }, { 12787, 10, -4 }, { 1702, 10, -4 }, { -9784, 10, -4 }, { 7802, 10, -4 }, { -10109, 10, -4 }, { -3033, 10, -4 }, { 12088, 10, -4 }, { 2897, 10, -4 }, { -19094, 10, -4 }, { -1965, 10, -3 }, { 1296, 10, -4 }, { -11572, 10, -4 }, { 5868, 10, -4 }, { -28795, 10, -4 }, { -2907, 10, -3 }, { -2921, 10, -4 }, { -15788, 10, -4 }, { -11462, 10, -4 }, { 14528, 10, -4 }, { -176, 10, -4 }, { 17178, 10, -4 }, { 2475, 10, -4 }, { 11153, 10, -4 }, { -1769, 10, -4 }, { 29217, 10, -4 }, { 4662, 10, -4 }, { 7238, 10, -4 }, { 8238, 10, -4 }, { 6986, 10, -4 }, { 14235, 10, -4 }, { 16271, 10, -4 }, { 8006, 10, -4 }, { 20942, 10, -4 }, { 15869, 10, -4 }, { -5881, 10, -4 }, { 11412, 10, -4 }, { -18802, 10, -4 }, { -20234, 10, -4 }, { 7842, 10, -4 }, { -36683, 10, -4 }, { -22447, 10, -4 }, { -15165, 10, -4 }, { -6946, 10, -4 }, { 7944, 10, -4 }, { 23794, 10, -4 }, { -254, 10, -3 }, { 23808, 10, -4 }, { 37801, 10, -4 }, { 33242, 10, -4 }, { 10432, 10, -4 }, { -3648, 10, -4 }, { 10365, 10, -4 }, { 6307, 10, -4 }, { 4372, 10, -4 }, { 1714, 10, -3 }, { 20889, 10, -4 } }, z { { -23474, 10, -4 }, { 31114, 10, -4 }, { -17043, 10, -4 }, { 413, 10, -3 }, { 11151, 10, -4 }, { -1493, 10, -3 }, { -9867, 10, -4 }, { -104, 10, -3 }, { 2109, 10, -4 }, { 787, 10, -4 }, { 6073, 10, -4 }, { -9966, 10, -4 }, { -481, 10, -4 }, { -572, 10, -3 }, { 11555, 10, -4 }, { -18374, 10, -4 }, { 15881, 10, -4 }, { 2487, 10, -4 }, { -482, 10, -4 }, { -1674, 10, -3 }, { -10436, 10, -4 }, { 1899, 10, -3 }, { 12345, 10, -4 }, { -6275, 10, -4 }, { -22531, 10, -4 }, { -17299, 10, -4 }, { 433, 10, -4 }, { -14123, 10, -4 }, { 7703, 10, -4 }, { -6854, 10, -4 }, { 4059, 10, -4 }, { -5489, 10, -4 }, { 15404, 10, -4 }, { 2035, 10, -4 }, { 688, 10, -3 }, { 15166, 10, -4 }, { -4156, 10, -4 }, { 21948, 10, -4 }, { 15032, 10, -4 }, { 20114, 10, -4 }, { 7639, 10, -4 }, { 15794, 10, -4 }, { -24808, 10, -4 }, { -24931, 10, -4 }, { 20968, 10, -4 }, { -2648, 10, -4 }, { 8102, 10, -4 }, { 14779, 10, -4 }, { -31125, 10, -4 }, { -22336, 10, -4 }, { -2261, 10, -3 }, { 6669, 10, -4 }, { 16293, 10, -4 }, { -10227, 10, -4 }, { 24569, 10, -4 }, { 13613, 10, -4 }, { 16809, 10, -4 }, { 13635, 10, -4 }, { 7786, 10, -4 }, { -321, 10, -3 }, { 20711, 10, -4 }, { -14518, 10, -4 }, { 32347, 10, -4 }, { 19877, 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 "009D36BC00000057" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1604259, 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 { 5591, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 18343590617161759115", "10165383 225 17894634760421666150", "10190108 129 18114183012361148108", "10816530 90 17346872364576478721", "11135609 127 16845282899917463840", "11135926 11 17894903040716044111", "11456790 92 18114451298231907824", "11607047 141 18127702525663688695", "11621639 336 18129385895351704176", "1200032 147 18272655644852925295", "12047536 79 18044653101999561525", "13540713 4 16662313002445948351", "14040222 383 18041848449142009483", "14068700 675 9583527520352545958", "14118638 360 18187926119813633773", "14251757 52 18060421305057966985", "15183329 4 17846218835497720601", "15198563 99 12606864556681332914", "15392192 104 17241345654528417035", "15439362 3 17981319307557433976", "1577012 14 18272929406938407791", "15840311 113 18272656744317002668", "16994733 274 17846210129018769880", "19315958 150 17531256024560486675", "20105231 36 14634862025770508056", "20505436 4 18341324552617998383", "21033648 29 18042963362738487760", "21781051 124 16588033398766866850", "22149856 69 17096379341452562437", "22956985 138 16373233790823043210", "23576562 1 12750937979709042697", "24893992 56 18335984263527808089", "249057 3 17632578288169917548", "3178227 256 17458349658162500076", "3633792 109 16773809086634592446", "3918712 181 17774447063002020889", "4093350 32 18341336599874474423", "4340502 62 17967816054415051899", "5385378 56 17967527952752274834", "563151 74 18186809063149229315", "57035037 87 16415190214009241320", "57527306 92 18131349717713089048", "58260988 521 16443059500430620370", "70251023 43 18119532025141300354", "99344 41 17489590077668145085" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 76792, 10, -2 }, { 2509, 10, -2 }, { 288, 10, -2 }, { 233, 10, -2 }, { 3377, 10, -2 }, { 248, 10, -2 }, { 13, 10, -2 }, { -1833, 10, -2 }, { 839, 10, -2 }, { -295, 10, -2 }, { 255, 10, -2 }, { 9, 10, -1 }, { 13, 10, -1 }, { -202, 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 { 1689574, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4171, 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 { 87, 32, 149, 128, 130, 55, 109, 161, 141, 143, 113, 12, 92, 123, 38, 93, 62, 145, 57, 114, 79, 155, 67, 118, 132, 10, 131, 72, 25, 135, 125, 89, 88, 153, 26, 134, 21, 81, 103, 61, 29, 138, 100, 15, 80, 127, 154, 59, 34, 42, 54, 160, 120, 14, 84, 58, 116, 36, 49, 74, 151, 119, 60, 137, 142, 122, 70, 121, 83, 68, 148, 129, 4, 147, 20, 107, 140, 97, 75, 157, 94, 158, 76, 39, 41, 53, 159, 111, 19, 136, 22, 150, 63, 11, 85, 146, 71, 48, 105, 24, 144, 152, 86, 65, 37, 31, 51, 124, 78, 30, 108, 115, 133, 96, 77, 17, 126, 95, 33, 6, 91, 56, 40, 52, 98, 110, 50, 82, 90, 156, 99, 46, 47, 13, 35, 101, 117, 16, 104, 139, 43, 73, 106, 18, 102, 66, 5, 112, 7, 44, 27, 64, 28, 2, 9, 23, 69, 45, 3, 8, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "52", "1 -0.18", "10 0.35", "11 -0.14", "12 0.57", "13 0.12", "14 -0.14", "16 0.44", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.18", "20 0.18", "21 -0.14", "22 0.18", "23 -0.15", "24 0.12", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.08", "32 0.54", "33 0.28", "34 0.09", "35 0.28", "36 -0.15", "37 0.16", "38 -0.15", "39 0.16", "4 -0.36", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.37", "53 0.15", "54 0.15", "6 -0.57", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "7 -0.48", "8 -0.55", "9 -0.62" } }, { 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 { 84, 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 { "11", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "1 9 acceptor", "5 7 10 11 12 13 rings", "6 11 13 17 18 22 23 rings", "6 14 19 20 24 25 26 rings", "6 21 27 28 29 30 31 rings", "6 9 34 36 37 38 39 rings" } } }, count { heavy-atom 39, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }