PC-Compounds ::= { { id { id cid 54081983 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 3, 6, 12, 21, 4, 7, 13, 22, 5, 23, 24, 5, 25, 26, 27, 28, 8, 29, 30, 10, 31, 32, 9, 33, 34, 11, 35, 36, 14, 37, 38, 16, 17, 39, 40, 41, 42, 45, 46, 47, 15, 43, 44, 18, 19, 48, 20, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 3, top 6, bottom 12, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 2, above 4, top 7, bottom 13, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 16, bottom 17, below 39, 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 }, conformers { { x { { -19119, 10, -4 }, { 23251, 10, -4 }, { -374, 10, -3 }, { 17112, 10, -4 }, { 1786, 10, -4 }, { -2622, 10, -3 }, { 38639, 10, -4 }, { -41468, 10, -4 }, { -47811, 10, -4 }, { 45997, 10, -4 }, { -63178, 10, -4 }, { -23355, 10, -4 }, { 18911, 10, -4 }, { 6109, 10, -3 }, { 69453, 10, -4 }, { -6847, 10, -3 }, { -68569, 10, -4 }, { 84473, 10, -4 }, { 65293, 10, -4 }, { -64075, 10, -4 }, { -2189, 10, -3 }, { 19548, 10, -4 }, { -633, 10, -4 }, { 844, 10, -4 }, { 20222, 10, -4 }, { 21182, 10, -4 }, { -1608, 10, -4 }, { -2168, 10, -4 }, { -23676, 10, -4 }, { -22654, 10, -4 }, { 41123, 10, -4 }, { 4246, 10, -3 }, { -45749, 10, -4 }, { -43766, 10, -4 }, { -4351, 10, -3 }, { -45083, 10, -4 }, { 42156, 10, -4 }, { 44196, 10, -4 }, { -67128, 10, -4 }, { -17749, 10, -4 }, { -33965, 10, -4 }, { -21561, 10, -4 }, { 64812, 10, -4 }, { 6283, 10, -3 }, { 20904, 10, -4 }, { 8201, 10, -4 }, { 24196, 10, -4 }, { 67598, 10, -4 }, { -79444, 10, -4 }, { -65627, 10, -4 }, { -64413, 10, -4 }, { -65973, 10, -4 }, { -79483, 10, -4 }, { 876, 10, -2 }, { 90207, 10, -4 }, { 87143, 10, -4 }, { 55057, 10, -4 }, { 71785, 10, -4 }, { 65938, 10, -4 }, { -53194, 10, -4 }, { -67513, 10, -4 }, { -68324, 10, -4 } }, y { { -17943, 10, -4 }, { 11564, 10, -4 }, { -16981, 10, -4 }, { -2197, 10, -4 }, { -2947, 10, -4 }, { -836, 10, -3 }, { 10684, 10, -4 }, { -8026, 10, -4 }, { 2191, 10, -4 }, { 6683, 10, -4 }, { 2878, 10, -4 }, { -32517, 10, -4 }, { 22364, 10, -4 }, { 5525, 10, -4 }, { 1004, 10, -4 }, { 5564, 10, -4 }, { 13186, 10, -4 }, { 1345, 10, -4 }, { -12777, 10, -4 }, { 18761, 10, -4 }, { -15121, 10, -4 }, { 14576, 10, -4 }, { -20182, 10, -4 }, { -23985, 10, -4 }, { -534, 10, -3 }, { -9615, 10, -4 }, { 464, 10, -4 }, { 4044, 10, -4 }, { -11092, 10, -4 }, { 1871, 10, -4 }, { 3505, 10, -4 }, { 204, 10, -2 }, { -17889, 10, -4 }, { -5527, 10, -4 }, { 121, 10, -2 }, { -399, 10, -4 }, { -2928, 10, -4 }, { 14059, 10, -4 }, { -6914, 10, -4 }, { -3923, 10, -3 }, { -3397, 10, -3 }, { -35659, 10, -4 }, { 15282, 10, -4 }, { -1476, 10, -4 }, { 19367, 10, -4 }, { 24441, 10, -4 }, { 31763, 10, -4 }, { 8174, 10, -4 }, { 5426, 10, -4 }, { -2649, 10, -4 }, { 23153, 10, -4 }, { 10315, 10, -4 }, { 13859, 10, -4 }, { 11355, 10, -4 }, { -1285, 10, -4 }, { -57, 10, -2 }, { -12716, 10, -4 }, { -15979, 10, -4 }, { -20307, 10, -4 }, { 19331, 10, -4 }, { 2732, 10, -3 }, { 19745, 10, -4 } }, z { { 7051, 10, -4 }, { 11249, 10, -4 }, { 5851, 10, -4 }, { 7955, 10, -4 }, { 8558, 10, -4 }, { -2745, 10, -4 }, { 12389, 10, -4 }, { -1129, 10, -4 }, { -10632, 10, -4 }, { -465, 10, -4 }, { -9586, 10, -4 }, { 4866, 10, -4 }, { 1308, 10, -4 }, { 2029, 10, -4 }, { -10097, 10, -4 }, { 4644, 10, -4 }, { -19566, 10, -4 }, { -7276, 10, -4 }, { -15239, 10, -4 }, { 10834, 10, -4 }, { 17293, 10, -4 }, { 21143, 10, -4 }, { -4177, 10, -4 }, { 12949, 10, -4 }, { -2081, 10, -4 }, { 14948, 10, -4 }, { 18411, 10, -4 }, { 1143, 10, -4 }, { -13063, 10, -4 }, { -1198, 10, -4 }, { 20316, 10, -4 }, { 15782, 10, -4 }, { -32, 10, -2 }, { 928, 10, -3 }, { -8715, 10, -4 }, { -20946, 10, -4 }, { -3975, 10, -4 }, { -8359, 10, -4 }, { -12623, 10, -4 }, { 11463, 10, -4 }, { 7098, 10, -4 }, { -5471, 10, -4 }, { 5415, 10, -4 }, { 10307, 10, -4 }, { -903, 10, -3 }, { 2191, 10, -4 }, { 3222, 10, -4 }, { -18208, 10, -4 }, { 4365, 10, -4 }, { 11316, 10, -4 }, { -17777, 10, -4 }, { -29815, 10, -4 }, { -18981, 10, -4 }, { -4124, 10, -4 }, { -16227, 10, -4 }, { 672, 10, -4 }, { -19097, 10, -4 }, { -23462, 10, -4 }, { -7313, 10, -4 }, { 11782, 10, -4 }, { 4959, 10, -4 }, { 20878, 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 "033939BF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 19786, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 25376, 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 { "10 15 16805321081418069217", "106641 1 13623533459192124505", "10669705 162 18059585676215992174", "10670039 82 18343581811883470161", "10835480 77 18199747106768108000", "11211813 128 8502376642134250584", "11724838 91 8646766686741947034", "11796584 16 18338799018102124050", "12596602 18 13551461536916710293", "12670543 26 18131914866425619298", "13177829 20 13262401063671387085", "13914758 101 17060344002275104025", "13964095 4 18334295388087715546", "14251732 16 11530480038591485144", "14251752 14 16343983594230763721", "14251757 52 16660361454952264390", "14461889 52 9511471017552152980", "14647877 103 16805597024345171053", "14931854 50 18272076172745930441", "15052358 14 18411699902581190778", "15183329 4 18413106143640779426", "15188451 53 13614526255716269058", "15475509 8 18409454669925735292", "15690457 1 14836404727465562052", "15728490 51 11891341966862710137", "1768 4 12757438289191449278", "17834072 8 18341612637822819922", "190975 80 7925908171220233732", "21307412 95 18200890538641892670", "21315764 119 18261397754434648782", "21585482 111 18191867817797908333", "22079108 93 8142089745791507616", "2215653 11 18202846569711225810", "22224240 67 10665229263450986384", "23198884 109 17418088841584278809", "23559900 14 18271804678940341706", "3014063 24 15841279173309538718", "38570 142 18410572869098686675", "56616090 163 18408039628235655307", "5911458 16 16370731413615391860", "59682541 35 9151166554957141838", "59682541 52 18060414686223506326", "5969126 39 10879997939272818075", "59755656 215 18413107243131359918", "59755656 520 18410009949289131659", "9689198 14 16443348663208542684", "9953998 17 12757150169678551149" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41159, 10, -2 }, { 2455, 10, -2 }, { 23, 10, -1 }, { 144, 10, -2 }, { 1232, 10, -2 }, { 124, 10, -2 }, { 4, 10, -1 }, { -809, 10, -2 }, { 1092, 10, -2 }, { -21, 10, -1 }, { -52, 10, -2 }, { -56, 10, -2 }, { -28, 10, -2 }, { 157, 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 { 748701, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2651, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 76, 62, 30, 103, 115, 47, 64, 22, 33, 21, 31, 107, 61, 66, 44, 16, 71, 85, 18, 97, 23, 27, 13, 108, 28, 25, 102, 89, 69, 45, 88, 36, 6, 55, 80, 92, 100, 7, 87, 57, 106, 51, 8, 11, 17, 95, 4, 81, 52, 83, 101, 94, 79, 93, 34, 48, 70, 29, 58, 3, 53, 42, 54, 43, 98, 24, 35, 112, 99, 10, 40, 38, 77, 41, 46, 59, 37, 111, 50, 73, 5, 20, 49, 39, 67, 74, 75, 104, 2, 110, 56, 14, 26, 78, 113, 15, 114, 68, 63, 32, 82, 109, 84, 65, 91, 86, 96, 9, 19, 105, 60, 72, 12, 90 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "0" } }, { 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 { 13, 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 { "5", "1 12 hydrophobe", "1 13 hydrophobe", "1 17 hydrophobe", "1 20 hydrophobe", "3 15 18 19 hydrophobe" } } }, count { heavy-atom 20, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }