PC-Compound ::= { id { id cid 53472153 }, 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 }, element { cl, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25 }, aid2 { 23, 12, 13, 17, 20, 5, 9, 14, 16, 14, 19, 18, 19, 18, 38, 39, 10, 11, 26, 12, 27, 28, 13, 29, 30, 31, 32, 33, 34, 15, 16, 18, 17, 35, 36, 37, 21, 22, 23, 40, 24, 41, 25, 25, 42, 43 }, order { single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -68373, 10, -4 }, { 55136, 10, -4 }, { -20485, 10, -4 }, { 22766, 10, -4 }, { 12591, 10, -4 }, { 27031, 10, -4 }, { 6777, 10, -4 }, { -14373, 10, -4 }, { 36635, 10, -4 }, { 4223, 10, -3 }, { 37125, 10, -4 }, { 55892, 10, -4 }, { 51083, 10, -4 }, { 191, 10, -2 }, { 5542, 10, -4 }, { 213, 10, -3 }, { -11076, 10, -4 }, { -636, 10, -4 }, { 19961, 10, -4 }, { -33368, 10, -4 }, { -43152, 10, -4 }, { -36725, 10, -4 }, { -56293, 10, -4 }, { -49867, 10, -4 }, { -59651, 10, -4 }, { 42907, 10, -4 }, { 42943, 10, -4 }, { 35371, 10, -4 }, { 29941, 10, -4 }, { 34189, 10, -4 }, { 59389, 10, -4 }, { 63345, 10, -4 }, { 58431, 10, -4 }, { 51095, 10, -4 }, { -14166, 10, -4 }, { -10223, 10, -4 }, { 25598, 10, -4 }, { -18506, 10, -4 }, { -20107, 10, -4 }, { -40447, 10, -4 }, { -29677, 10, -4 }, { -52491, 10, -4 }, { -69849, 10, -4 } }, y { { -4653, 10, -4 }, { -27307, 10, -4 }, { -208, 10, -3 }, { 513, 10, -4 }, { -7735, 10, -4 }, { 2405, 10, -3 }, { 37404, 10, -4 }, { 27792, 10, -4 }, { -5215, 10, -4 }, { -11988, 10, -4 }, { -14992, 10, -4 }, { -18127, 10, -4 }, { -20962, 10, -4 }, { 13616, 10, -4 }, { 13972, 10, -4 }, { 522, 10, -4 }, { -5044, 10, -4 }, { 26433, 10, -4 }, { 35558, 10, -4 }, { -6147, 10, -4 }, { -3623, 10, -4 }, { -12817, 10, -4 }, { -777, 10, -3 }, { -16962, 10, -4 }, { -14441, 10, -4 }, { 3476, 10, -4 }, { -4783, 10, -4 }, { -19923, 10, -4 }, { -23116, 10, -4 }, { -9936, 10, -4 }, { -23654, 10, -4 }, { -10403, 10, -4 }, { -13304, 10, -4 }, { -28542, 10, -4 }, { -476, 10, -4 }, { -15924, 10, -4 }, { 44547, 10, -4 }, { 37016, 10, -4 }, { 19759, 10, -4 }, { 1589, 10, -4 }, { -15166, 10, -4 }, { -22164, 10, -4 }, { -17731, 10, -4 } }, z { { -19176, 10, -4 }, { -269, 10, -3 }, { -1992, 10, -4 }, { 646, 10, -4 }, { 3749, 10, -4 }, { -3102, 10, -4 }, { -557, 10, -4 }, { 4985, 10, -4 }, { -1546, 10, -4 }, { 11068, 10, -4 }, { -13396, 10, -4 }, { 8212, 10, -4 }, { -14816, 10, -4 }, { -196, 10, -4 }, { 2554, 10, -4 }, { 4898, 10, -4 }, { 8336, 10, -4 }, { 2308, 10, -4 }, { -3048, 10, -4 }, { 129, 10, -4 }, { -9488, 10, -4 }, { 11911, 10, -4 }, { -7324, 10, -4 }, { 14077, 10, -4 }, { 4459, 10, -4 }, { -3922, 10, -4 }, { 19294, 10, -4 }, { 14293, 10, -4 }, { -11719, 10, -4 }, { -22664, 10, -4 }, { 1699, 10, -3 }, { 5978, 10, -4 }, { -17567, 10, -4 }, { -22713, 10, -4 }, { 17831, 10, -4 }, { 9561, 10, -4 }, { -5305, 10, -4 }, { 4707, 10, -4 }, { 7106, 10, -4 }, { -18641, 10, -4 }, { 19809, 10, -4 }, { 23245, 10, -4 }, { 6282, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032FEB9900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 619596, 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 { 56101, 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 { "10411042 1 18410015403712552464", "10673678 19 17316213715998454820", "11265709 11 18411421687600559520", "11796584 16 17458058283117568818", "12107183 9 18269852938806801769", "12422481 6 17346043259820746607", "12553582 1 18263660501766400906", "12616971 3 17917158290497637715", "12623949 98 17759268540655388355", "12760667 363 18411983516319979955", "13009979 54 18059592260047286449", "13540713 5 18268172914609244400", "13757389 114 17692839003095370548", "13782708 43 17968944218624624795", "13955234 65 18196938996302964520", "14347329 18 16154531096756293759", "14508225 48 18335706005434597076", "14866123 147 18194688064547394097", "15042514 8 18122351181402005664", "15081414 286 18190185770600994565", "15183329 4 17676485004228803495", "17844677 252 18336269024534230059", "1813 80 18200887196713646334", "18222031 100 18343021082016339578", "193927 3 18341058444912303610", "20369508 70 18260828224258760714", "20645477 70 18338239378855973955", "20832881 197 18260267443047474779", "21065201 7 16950837133201893691", "21279426 13 18260258647529517221", "21315764 119 16805600322564120615", "2132832 1 18130515179613076545", "21478907 32 18338518517444172704", "221357 26 18334849529163582877", "22393880 68 17822565114526547603", "2303208 19 17749679592612131275", "23536364 44 18189887635245117901", "23559900 14 18334852870516055963", "25147074 1 18268168529415772320", "3004659 81 17749389244032741098", "314173 85 18342178834402472874", "340366 18 18342735273328333831", "3421961 26 18411703226870099304", "4339292 15 18200314287618205238", "437815 12 18409443670514081335", "5219985 13 17324369991726626556", "5281201 14 18188208818570836397", "59755656 215 18263927803583461220", "7471813 234 18272647969783219145", "77188 2 18410857655374233228", "7970288 3 18410577245396704130", "8863177 126 17897460590830519747", "9841814 1 18261387880014243480", "9971528 1 18343578577060446057" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47971, 10, -2 }, { 1496, 10, -2 }, { 359, 10, -2 }, { 13, 10, -1 }, { 1229, 10, -2 }, { 406, 10, -2 }, { 3, 10, -1 }, { -1424, 10, -2 }, { 381, 10, -2 }, { -445, 10, -2 }, { 6, 10, -2 }, { 94, 10, -2 }, { -72, 10, -2 }, { 9, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 103345, 10, -2 } }, { 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 "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 56, 174, 129, 105, 58, 24, 32, 181, 30, 151, 33, 62, 35, 163, 59, 159, 177, 63, 101, 140, 82, 66, 173, 161, 92, 135, 170, 176, 89, 175, 20, 108, 53, 172, 55, 19, 9, 115, 27, 114, 87, 166, 71, 85, 141, 80, 152, 65, 44, 150, 158, 178, 70, 98, 128, 119, 46, 109, 64, 162, 40, 134, 8, 23, 165, 88, 132, 73, 120, 74, 142, 94, 180, 125, 110, 100, 76, 52, 38, 81, 91, 31, 116, 146, 127, 171, 67, 29, 43, 54, 22, 34, 97, 45, 136, 133, 169, 60, 86, 26, 139, 112, 148, 179, 107, 130, 102, 96, 113, 131, 61, 111, 164, 68, 95, 122, 42, 123, 84, 90, 83, 51, 153, 10, 104, 117, 157, 168, 48, 4, 103, 156, 17, 2, 149, 121, 41, 49, 77, 106, 37, 47, 167, 3, 15, 69, 160, 144, 6, 21, 50, 137, 147, 143, 39, 72, 28, 36, 99, 18, 7, 138, 93, 155, 14, 75, 124, 11, 57, 126, 118, 79, 16, 12, 145, 5, 78, 154, 25, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "29", "1 -0.18", "12 0.28", "13 0.28", "14 0.11", "16 0.11", "17 0.46", "18 0.41", "19 0.47", "2 -0.56", "20 0.08", "21 -0.15", "22 -0.15", "23 0.18", "24 -0.15", "25 -0.15", "3 -0.36", "37 0.15", "38 0.4", "39 0.4", "4 0.31", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.71", "6 -0.57", "7 -0.62", "8 -0.9", "9 0.26" } }, { 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 { 52, 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 5 acceptor", "1 8 cation", "1 8 donor", "3 4 6 14 cation", "3 6 7 19 cation", "5 4 5 14 15 16 rings", "6 2 9 10 11 12 13 rings", "6 20 21 22 23 24 25 rings", "6 6 7 14 15 18 19 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 5 } }