PC-Compounds ::= { { id { id cid 6379943 }, 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 { o, o, o, 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, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 14, 15, 16, 16, 16, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 13, 15, 18, 9, 13, 15, 12, 13, 18, 7, 8, 31, 32, 9, 33, 34, 10, 35, 36, 37, 38, 11, 39, 40, 14, 41, 42, 16, 43, 44, 20, 45, 46, 17, 19, 47, 48, 18, 21, 22, 49, 50, 51, 52, 53, 23, 54, 55, 56, 57, 24, 58, 25, 59, 26, 27, 28, 60, 29, 61, 30, 62, 30, 63, 64 }, order { double, double, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 17, ltop 15, lbottom 18, right 21, rtop 54, rbottom 23, parity opposite, type planar }, planar { left 23, ltop 21, lbottom 58, right 24, rtop 59, rbottom 25, parity opposite, 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, 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 { { -18535, 10, -4 }, { -6971, 10, -4 }, { 2544, 10, -3 }, { -13073, 10, -4 }, { 3451, 10, -4 }, { -49968, 10, -4 }, { -356, 10, -2 }, { -59431, 10, -4 }, { -26493, 10, -4 }, { -73757, 10, -4 }, { -82535, 10, -4 }, { 6522, 10, -4 }, { -9971, 10, -4 }, { -96928, 10, -4 }, { -3926, 10, -4 }, { 3721, 10, -4 }, { 9835, 10, -4 }, { 13879, 10, -4 }, { 6665, 10, -4 }, { -105629, 10, -4 }, { 19106, 10, -4 }, { 3214, 10, -4 }, { 32823, 10, -4 }, { 41998, 10, -4 }, { 56129, 10, -4 }, { 59838, 10, -4 }, { 65445, 10, -4 }, { 73217, 10, -4 }, { 78824, 10, -4 }, { 8271, 10, -3 }, { -49916, 10, -4 }, { -53896, 10, -4 }, { -35672, 10, -4 }, { -31572, 10, -4 }, { -59772, 10, -4 }, { -5512, 10, -3 }, { -26337, 10, -4 }, { -30667, 10, -4 }, { -73458, 10, -4 }, { -7828, 10, -3 }, { -82439, 10, -4 }, { -78365, 10, -4 }, { 17073, 10, -4 }, { 678, 10, -4 }, { -101186, 10, -4 }, { -97074, 10, -4 }, { 9737, 10, -4 }, { -6773, 10, -4 }, { 17266, 10, -4 }, { 868, 10, -4 }, { -115873, 10, -4 }, { -101826, 10, -4 }, { -105948, 10, -4 }, { 16531, 10, -4 }, { 9043, 10, -4 }, { 5414, 10, -4 }, { -7414, 10, -4 }, { 37375, 10, -4 }, { 39049, 10, -4 }, { 52815, 10, -4 }, { 62574, 10, -4 }, { 76239, 10, -4 }, { 86218, 10, -4 }, { 93124, 10, -4 } }, y { { 24022, 10, -4 }, { -21004, 10, -4 }, { 12649, 10, -4 }, { 1409, 10, -4 }, { 18503, 10, -4 }, { -7514, 10, -4 }, { -3935, 10, -4 }, { -8762, 10, -4 }, { -2164, 10, -4 }, { -13141, 10, -4 }, { -14827, 10, -4 }, { 3276, 10, -3 }, { 1529, 10, -3 }, { -18298, 10, -4 }, { -9097, 10, -4 }, { 38488, 10, -4 }, { -4757, 10, -4 }, { 9467, 10, -4 }, { 5348, 10, -3 }, { -2031, 10, -3 }, { -14188, 10, -4 }, { 59029, 10, -4 }, { -11157, 10, -4 }, { -20696, 10, -4 }, { -18207, 10, -4 }, { -5843, 10, -4 }, { -28276, 10, -4 }, { -3484, 10, -4 }, { -25917, 10, -4 }, { -13521, 10, -4 }, { -16988, 10, -4 }, { 119, 10, -4 }, { 5312, 10, -4 }, { -11753, 10, -4 }, { 879, 10, -4 }, { -15955, 10, -4 }, { -1147, 10, -3 }, { 5521, 10, -4 }, { -22618, 10, -4 }, { -5725, 10, -4 }, { -5552, 10, -4 }, { -22715, 10, -4 }, { 34356, 10, -4 }, { 38202, 10, -4 }, { -10288, 10, -4 }, { -27452, 10, -4 }, { 33141, 10, -4 }, { 36695, 10, -4 }, { 55305, 10, -4 }, { 58851, 10, -4 }, { -22775, 10, -4 }, { -2849, 10, -3 }, { -1123, 10, -3 }, { -24739, 10, -4 }, { 54053, 10, -4 }, { 69742, 10, -4 }, { 57653, 10, -4 }, { -1532, 10, -4 }, { -3117, 10, -3 }, { 2185, 10, -4 }, { -3798, 10, -3 }, { 6139, 10, -4 }, { -33732, 10, -4 }, { -11691, 10, -4 } }, z { { -13535, 10, -4 }, { -10863, 10, -4 }, { -3322, 10, -4 }, { -1272, 10, -3 }, { -8498, 10, -4 }, { -8218, 10, -4 }, { -4287, 10, -4 }, { 377, 10, -3 }, { -16403, 10, -4 }, { 572, 10, -4 }, { 12988, 10, -4 }, { -7635, 10, -4 }, { -11741, 10, -4 }, { 9163, 10, -4 }, { -10334, 10, -4 }, { 6219, 10, -4 }, { -7002, 10, -4 }, { -6053, 10, -4 }, { 7088, 10, -4 }, { 21466, 10, -4 }, { -4731, 10, -4 }, { 20822, 10, -4 }, { -1409, 10, -4 }, { 839, 10, -4 }, { 4178, 10, -4 }, { 9217, 10, -4 }, { 2217, 10, -4 }, { 12376, 10, -4 }, { 5378, 10, -4 }, { 10458, 10, -4 }, { -13745, 10, -4 }, { -15047, 10, -4 }, { 162, 10, -3 }, { 227, 10, -3 }, { 9001, 10, -4 }, { 10851, 10, -4 }, { -22205, 10, -4 }, { -23018, 10, -4 }, { -4945, 10, -4 }, { -6129, 10, -4 }, { 18838, 10, -4 }, { 19364, 10, -4 }, { -10158, 10, -4 }, { -15151, 10, -4 }, { 3008, 10, -4 }, { 3133, 10, -4 }, { 13676, 10, -4 }, { 8876, 10, -4 }, { 4989, 10, -4 }, { -508, 10, -4 }, { 18504, 10, -4 }, { 27667, 10, -4 }, { 27572, 10, -4 }, { -5254, 10, -4 }, { 28637, 10, -4 }, { 21241, 10, -4 }, { 23054, 10, -4 }, { -1778, 10, -4 }, { 575, 10, -4 }, { 11224, 10, -4 }, { -1746, 10, -4 }, { 16405, 10, -4 }, { 3885, 10, -4 }, { 12935, 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 "006159A700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 612115, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45685, 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 { "11297750 10 18259974986246284973", "11409948 41 12180106671606294640", "11409948 8 18261386798072966018", "11456790 92 18335712646149895099", "12788726 201 18194100955545058722", "13140716 1 18269549442689271516", "13540713 5 17700402870189591735", "13673619 4 17894347783307000087", "14040221 304 8718833080856973203", "14114211 68 17897459504530978028", "15064981 194 18123193407937214420", "15347590 135 18336250285639813674", "15419008 145 18338806624853052905", "17852330 31 18199187476977627907", "19301679 30 18197783206764585590", "20721686 146 12607403299592347059", "20771845 171 17241620587621441140", "21267235 1 18335417938083981286", "21927370 108 18342459201187872289", "23569917 315 17677890129389180698", "23845131 108 17261032121897311936", "2747138 104 18410008811317886114", "283562 15 18195514897127522494", "3178227 256 18409171030433493031", "3383291 50 18040997340963515035", "3552219 110 17917713492087354168", "4461854 278 18272089409007703022", "5104073 3 17979618058859140562", "6058803 2 17412729976239295391", "9962374 69 18340199813175018175" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58982, 10, -2 }, { 2671, 10, -2 }, { 566, 10, -2 }, { 158, 10, -2 }, { 4279, 10, -2 }, { 1382, 10, -2 }, { -34, 10, -2 }, { -3858, 10, -2 }, { -2028, 10, -2 }, { -304, 10, -2 }, { -322, 10, -2 }, { 193, 10, -2 }, { 56, 10, -2 }, { 161, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 119937, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3403, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 37, 12, 42, 23, 35, 29, 7, 26, 8, 24, 21, 41, 44, 2, 39, 32, 43, 13, 11, 19, 28, 30, 34, 17, 40, 33, 14, 4, 38, 15, 20, 6, 16, 25, 36, 27, 18, 3, 31, 22, 5, 10, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "28", "1 -0.57", "12 0.3", "13 0.69", "15 0.62", "17 0.03", "18 0.62", "2 -0.57", "21 -0.15", "23 -0.15", "24 -0.18", "25 0.03", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "4 -0.42", "5 -0.42", "54 0.15", "58 0.15", "59 0.15", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 124, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 1 acceptor", "1 2 acceptor", "1 20 hydrophobe", "1 22 hydrophobe", "1 3 acceptor", "3 10 11 14 hydrophobe", "3 6 7 8 hydrophobe", "6 25 26 27 28 29 30 rings", "6 4 5 13 15 17 18 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }