PC-Compounds ::= { { id { id cid 57715331 }, 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 }, element { cl, f, f, f, f, n, n, 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, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 19, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 27, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 27, 21, 26, 26, 26, 11, 17, 45, 12, 18, 46, 18, 22, 18, 23, 22, 33, 34, 13, 14, 35, 15, 16, 36, 15, 37, 38, 16, 39, 40, 41, 42, 43, 44, 19, 47, 48, 20, 21, 25, 26, 27, 24, 24, 29, 30, 28, 49, 28, 50, 31, 51, 32, 52, 32, 53, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -87368, 10, -4 }, { -61446, 10, -4 }, { -37631, 10, -4 }, { -31091, 10, -4 }, { -25918, 10, -4 }, { -27614, 10, -4 }, { 19758, 10, -4 }, { 37909, 10, -4 }, { 36335, 10, -4 }, { 56416, 10, -4 }, { -15727, 10, -4 }, { 13534, 10, -4 }, { -9078, 10, -4 }, { -5964, 10, -4 }, { 3638, 10, -4 }, { 6848, 10, -4 }, { -36834, 10, -4 }, { 31877, 10, -4 }, { -49159, 10, -4 }, { -48742, 10, -4 }, { -61092, 10, -4 }, { 49663, 10, -4 }, { 48104, 10, -4 }, { 55362, 10, -4 }, { -60259, 10, -4 }, { -36086, 10, -4 }, { -72608, 10, -4 }, { -72192, 10, -4 }, { 5349, 10, -3 }, { 67657, 10, -4 }, { 6571, 10, -3 }, { 72805, 10, -4 }, { 65805, 10, -4 }, { 53897, 10, -4 }, { -18638, 10, -4 }, { 21237, 10, -4 }, { -6687, 10, -4 }, { -16004, 10, -4 }, { -10469, 10, -4 }, { -338, 10, -3 }, { 812, 10, -4 }, { 8389, 10, -4 }, { 13695, 10, -4 }, { 4285, 10, -4 }, { -32371, 10, -4 }, { 14983, 10, -4 }, { -32204, 10, -4 }, { -39819, 10, -4 }, { -60175, 10, -4 }, { -81086, 10, -4 }, { 48135, 10, -4 }, { 73442, 10, -4 }, { 69658, 10, -4 }, { 823, 10, -2 }, { 72287, 10, -4 }, { 72309, 10, -4 }, { 60434, 10, -4 }, { 58595, 10, -4 }, { 43143, 10, -4 }, { 57782, 10, -4 } }, y { { 7484, 10, -4 }, { 20633, 10, -4 }, { -33514, 10, -4 }, { -16209, 10, -4 }, { -17894, 10, -4 }, { 857, 10, -3 }, { 10553, 10, -4 }, { 10871, 10, -4 }, { -5338, 10, -4 }, { 10993, 10, -4 }, { 16704, 10, -4 }, { 21825, 10, -4 }, { 20452, 10, -4 }, { 9234, 10, -4 }, { 28656, 10, -4 }, { 1728, 10, -3 }, { 9251, 10, -4 }, { 5141, 10, -4 }, { 93, 10, -3 }, { -12958, 10, -4 }, { 7271, 10, -4 }, { 5289, 10, -4 }, { -10671, 10, -4 }, { -5548, 10, -4 }, { -20505, 10, -4 }, { -1998, 10, -3 }, { -278, 10, -4 }, { -14166, 10, -4 }, { -21519, 10, -4 }, { -11205, 10, -4 }, { -272, 10, -2 }, { -22041, 10, -4 }, { 21808, 10, -4 }, { 608, 10, -3 }, { 26134, 10, -4 }, { 29276, 10, -4 }, { 11411, 10, -4 }, { 2632, 10, -3 }, { 7157, 10, -4 }, { -491, 10, -4 }, { 38378, 10, -4 }, { 30703, 10, -4 }, { 11393, 10, -4 }, { 26198, 10, -4 }, { 12045, 10, -4 }, { 6011, 10, -4 }, { 6111, 10, -4 }, { 19682, 10, -4 }, { -31333, 10, -4 }, { -20176, 10, -4 }, { -25745, 10, -4 }, { -7379, 10, -4 }, { -35657, 10, -4 }, { -26435, 10, -4 }, { 23218, 10, -4 }, { 19896, 10, -4 }, { 31183, 10, -4 }, { 12389, 10, -4 }, { 5927, 10, -4 }, { -4083, 10, -4 } }, z { { 6985, 10, -4 }, { 1644, 10, -4 }, { -8605, 10, -4 }, { -20029, 10, -4 }, { 965, 10, -4 }, { 5894, 10, -4 }, { 11565, 10, -4 }, { -2844, 10, -4 }, { 14918, 10, -4 }, { -17379, 10, -4 }, { 3346, 10, -4 }, { 4902, 10, -4 }, { 16627, 10, -4 }, { -5804, 10, -4 }, { 14375, 10, -4 }, { -8103, 10, -4 }, { -5339, 10, -4 }, { 7696, 10, -4 }, { -2987, 10, -4 }, { -4216, 10, -4 }, { 472, 10, -4 }, { -6299, 10, -4 }, { 11198, 10, -4 }, { 321, 10, -4 }, { -1982, 10, -4 }, { -7899, 10, -4 }, { 2704, 10, -4 }, { 1477, 10, -4 }, { 18075, 10, -4 }, { -3477, 10, -4 }, { 14359, 10, -4 }, { 3571, 10, -4 }, { -1539, 10, -3 }, { -30742, 10, -4 }, { -1493, 10, -4 }, { 2512, 10, -4 }, { 22369, 10, -4 }, { 22794, 10, -4 }, { -15572, 10, -4 }, { -1412, 10, -4 }, { 10133, 10, -4 }, { 24047, 10, -4 }, { -14311, 10, -4 }, { -13974, 10, -4 }, { 14226, 10, -4 }, { 1926, 10, -3 }, { -14743, 10, -4 }, { -7032, 10, -4 }, { -2877, 10, -4 }, { 3188, 10, -4 }, { 26556, 10, -4 }, { -1184, 10, -3 }, { 19917, 10, -4 }, { 674, 10, -4 }, { -24103, 10, -4 }, { -6785, 10, -4 }, { -13612, 10, -4 }, { -38363, 10, -4 }, { -32827, 10, -4 }, { -31958, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0370AA8300000001" }, { 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 { 100089, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40629, 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 { "10299344 5 18334296457260259233", "10622 236 17753311098945485066", "10677351 27 18339099119655905394", "11456790 92 17703802453316898259", "11524674 6 17274818061158537703", "117089 54 17824553104722695451", "12144603 126 18409457989698338164", "12166972 35 18114180830775971172", "12592606 108 18341324570556963779", "13690498 29 18114736049640891413", "13782708 43 18340197596681203597", "14068700 675 18342175552989924033", "14347424 109 17704064131539465440", "14420673 8 18412822500196422051", "15183329 4 18342179981538315057", "15230672 131 18337947901449083123", "15276724 80 18040714783702206941", "15320294 125 18341324518147165870", "15352257 5 18410291410858603375", "15392192 104 15482096301993971300", "15510800 12 17489034764815428910", "16628084 112 17969777476006453123", "21779490 71 16443921607904466572", "21781055 127 17488487238390780377", "23522609 53 18191615019215299389", "23559900 14 18200867508826791369", "24204213 126 9795535327358334532", "24893992 56 18131632314836248593", "3004659 81 18187641384761066682", "3383291 50 17489868246301129527", "34797466 226 16081089298587528180", "4073 2 18119527893044820416", "4098825 35 17604145935061060869", "4107672 100 17823409406291698365", "4149490 64 17676489480096046352", "439807 62 18334575728575842754", "5265222 85 18339647862068040525", "54039377 194 18262798463544873738", "6371009 1 9295283963114864987", "86090 222 16271667632351110620", "999808 66 18114188549354467963" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64757, 10, -2 }, { 2512, 10, -2 }, { 314, 10, -2 }, { 174, 10, -2 }, { 1232, 10, -2 }, { 9, 10, -1 }, { -67, 10, -2 }, { 1044, 10, -2 }, { -149, 10, -2 }, { -143, 10, -2 }, { 42, 10, -2 }, { -303, 10, -2 }, { -27, 10, -2 }, { -416, 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 { 1389312, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3598, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 144, 68, 132, 134, 149, 113, 86, 141, 18, 110, 58, 131, 124, 75, 91, 152, 140, 100, 59, 16, 150, 12, 73, 142, 138, 115, 28, 128, 106, 120, 76, 94, 56, 87, 109, 127, 62, 72, 108, 126, 98, 34, 49, 54, 145, 112, 135, 114, 35, 151, 78, 33, 96, 85, 159, 29, 55, 84, 74, 153, 92, 3, 41, 47, 129, 121, 123, 160, 66, 57, 14, 155, 118, 11, 119, 77, 26, 107, 51, 148, 101, 17, 38, 137, 32, 5, 60, 50, 52, 43, 88, 61, 40, 13, 80, 116, 15, 42, 146, 136, 67, 45, 103, 37, 24, 99, 22, 90, 105, 8, 9, 25, 147, 117, 4, 19, 133, 89, 79, 157, 6, 65, 21, 63, 125, 71, 44, 104, 95, 130, 2, 81, 70, 69, 46, 139, 36, 154, 53, 30, 97, 111, 20, 158, 161, 10, 122, 83, 48, 64, 39, 102, 143, 82, 27, 31, 156, 23, 93, 162, 7 } } } } }, 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 { "37", "1 -0.18", "10 -0.84", "11 0.27", "12 0.37", "17 0.41", "18 0.72", "19 -0.14", "2 -0.19", "20 -0.14", "21 0.19", "22 0.41", "23 0.31", "25 -0.15", "26 1.16", "27 0.18", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.37", "34 0.37", "4 -0.34", "45 0.36", "46 0.4", "49 0.15", "5 -0.34", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.9", "7 -0.87", "8 -0.62", "9 -0.62" } }, { 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 { 82, 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 { "8", "1 6 cation", "1 6 donor", "1 7 donor", "4 7 8 9 18 cation", "6 11 12 13 14 15 16 rings", "6 19 20 21 25 27 28 rings", "6 23 24 29 30 31 32 rings", "6 8 9 18 22 23 24 rings" } } }, count { heavy-atom 34, 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 4 } } }