PC-Compound ::= { id { id cid 49843203 }, 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 }, element { cl, cl, cl, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 14, 14, 15, 15, 17, 17, 18, 19, 19, 20, 20, 21 }, aid2 { 11, 12, 16, 9, 10, 13, 7, 13, 26, 18, 27, 17, 21, 11, 12, 13, 22, 23, 14, 15, 16, 24, 16, 25, 18, 19, 28, 20, 29, 21, 30, 31 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 17, ltop 8, lbottom 19, right 18, rtop 7, rbottom 28, parity same, type planar } }, 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 }, conformers { { x { { 25698, 10, -4 }, { 319, 10, -2 }, { 73031, 10, -4 }, { 17013, 10, -4 }, { -856, 10, -3 }, { -16191, 10, -4 }, { -29287, 10, -4 }, { -58186, 10, -4 }, { 301, 10, -2 }, { 73, 10, -2 }, { 35363, 10, -4 }, { 38114, 10, -4 }, { -6529, 10, -4 }, { 4864, 10, -3 }, { 51391, 10, -4 }, { 56654, 10, -4 }, { -5183, 10, -3 }, { -38788, 10, -4 }, { -6158, 10, -3 }, { -73656, 10, -4 }, { -70597, 10, -4 }, { 7342, 10, -4 }, { 9323, 10, -4 }, { 52758, 10, -4 }, { 57654, 10, -4 }, { -1439, 10, -3 }, { -3178, 10, -3 }, { -34795, 10, -4 }, { -59355, 10, -4 }, { -83145, 10, -4 }, { -78685, 10, -4 } }, y { { 25771, 10, -4 }, { -27611, 10, -4 }, { 613, 10, -3 }, { -2795, 10, -4 }, { -6923, 10, -4 }, { -4205, 10, -4 }, { -6218, 10, -4 }, { -8236, 10, -4 }, { -711, 10, -4 }, { -2327, 10, -4 }, { 12207, 10, -4 }, { -11512, 10, -4 }, { -476, 10, -3 }, { 14323, 10, -4 }, { -9396, 10, -4 }, { 3522, 10, -4 }, { 2489, 10, -4 }, { 3187, 10, -4 }, { 12787, 10, -4 }, { 8809, 10, -4 }, { -4529, 10, -4 }, { 7495, 10, -4 }, { -10017, 10, -4 }, { 24394, 10, -4 }, { -1781, 10, -3 }, { -2613, 10, -4 }, { -15147, 10, -4 }, { 12188, 10, -4 }, { 22332, 10, -4 }, { 13804, 10, -4 }, { -10684, 10, -4 } }, z { { 809, 10, -3 }, { -193, 10, -4 }, { -8431, 10, -4 }, { 7265, 10, -4 }, { 14593, 10, -4 }, { -7186, 10, -4 }, { -3582, 10, -4 }, { 2807, 10, -4 }, { 3595, 10, -4 }, { -2969, 10, -4 }, { 3577, 10, -4 }, { -102, 10, -4 }, { 2673, 10, -4 }, { -136, 10, -4 }, { -3817, 10, -4 }, { -3832, 10, -4 }, { -3009, 10, -4 }, { -5803, 10, -4 }, { -5565, 10, -4 }, { -1556, 10, -4 }, { 3582, 10, -4 }, { -7839, 10, -4 }, { -10517, 10, -4 }, { -158, 10, -4 }, { -6707, 10, -4 }, { -17041, 10, -4 }, { 502, 10, -4 }, { -10413, 10, -4 }, { -10084, 10, -4 }, { -1889, 10, -4 }, { 7767, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "02F88C0300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 540355, 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 { 37068, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value slist { "10411042 1 18049441750170290350", "106641 1 15051728668790070813", "11315181 36 10447927283417469623", "11724838 91 12391509767756821872", "12730499 353 18343581850131824970", "12788726 201 17313381279260136715", "12916748 109 17132117969562967781", "13167372 99 18114460162791114361", "13533116 47 18336267941453995970", "14170010 4 18335140873943614376", "14251752 14 17385724716372383921", "14251764 18 18202568371414500522", "14933364 13 18412544319195694789", "15183329 4 17894629270873258545", "15439362 3 18046911468787639632", "17844677 252 18408881863238478553", "18335252 114 18187374250638504893", "18335252 98 18343576331383686259", "20735858 18 10663821862966278628", "21033648 29 18200035019541781040", "220451 1 17894916235108557863", "221357 26 18408324406121311736", "22224240 67 14692571000722112848", "22289505 5 18409733976033599732", "23424782 7 18271520906441431827", "23536379 177 18408041831891007419", "23559900 14 18335707100286806008", "29717793 49 16732696143564659772", "3004659 81 17240486900859229402", "3545911 37 18412826871612974349", "4073 2 18059851731880490459", "5758199 1 17275384322394515729", "6025842 7 18336827584915848998", "8272917 22 18335139812949646334" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4111, 10, -1 }, { 2142, 10, -2 }, { 191, 10, -2 }, { 88, 10, -2 }, { 263, 10, -1 }, { 6, 10, -2 }, { 8, 10, -2 }, { -402, 10, -2 }, { -374, 10, -2 }, { -248, 10, -2 }, { 28, 10, -2 }, { -15, 10, -2 }, { -6, 10, -2 }, { 57, 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 { 845075, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2385, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 174, 89, 34, 133, 172, 175, 48, 163, 51, 68, 118, 93, 67, 69, 30, 148, 84, 103, 101, 75, 52, 31, 5, 125, 65, 72, 92, 138, 2, 54, 96, 122, 45, 71, 8, 23, 143, 66, 134, 155, 102, 135, 41, 167, 111, 37, 27, 124, 6, 149, 177, 158, 10, 141, 170, 126, 171, 11, 43, 98, 166, 35, 82, 144, 57, 42, 140, 128, 74, 150, 104, 130, 109, 129, 113, 62, 110, 173, 88, 64, 44, 18, 159, 97, 147, 15, 12, 36, 50, 132, 151, 58, 176, 145, 21, 99, 70, 146, 33, 90, 153, 116, 165, 86, 136, 161, 49, 162, 26, 100, 139, 76, 4, 24, 115, 3, 25, 156, 108, 157, 105, 121, 40, 20, 107, 154, 55, 81, 91, 164, 112, 95, 160, 32, 83, 78, 61, 142, 79, 59, 168, 85, 60, 77, 22, 14, 117, 17, 63, 119, 169, 47, 46, 56, 80, 87, 53, 131, 19, 29, 152, 7, 13, 120, 106, 28, 123, 94, 73, 9, 38, 137, 39, 114, 127, 16 } } } } }, 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", "10 0.34", "11 0.18", "12 0.18", "13 0.57", "14 -0.15", "15 -0.15", "16 0.18", "17 0.17", "18 -0.05", "19 -0.15", "2 -0.18", "20 -0.14", "21 0.38", "24 0.15", "25 0.15", "26 0.37", "27 0.4", "28 0.15", "29 0.15", "3 -0.18", "30 0.15", "31 0.06", "4 -0.36", "5 -0.57", "6 -0.41", "7 -0.52", "8 -0.62", "9 0.08" } }, { 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 { 6, 10, 0 } }, { 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 { "7", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "5 8 17 19 20 21 rings", "6 9 11 12 14 15 16 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } }