PC-Compounds ::= { { id { id cid 16187772 }, 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 }, element { s, s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 4, 5, 7, 16, 16, 24, 14, 39, 22, 26, 11, 12, 9, 10, 13, 14, 11, 27, 28, 12, 29, 30, 31, 32, 33, 34, 15, 35, 36, 37, 38, 17, 18, 19, 20, 40, 21, 41, 23, 25, 22, 42, 22, 43, 24, 44, 45, 46, 47, 48, 49, 50, 51 }, order { 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, double, single, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { -34356, 10, -4 }, { -38158, 10, -4 }, { 9393, 10, -4 }, { -33082, 10, -4 }, { -42855, 10, -4 }, { 641, 10, -2 }, { -18643, 10, -4 }, { 7239, 10, -4 }, { 5561, 10, -4 }, { -4301, 10, -4 }, { -8387, 10, -4 }, { -18092, 10, -4 }, { 20644, 10, -4 }, { 7466, 10, -4 }, { 32189, 10, -4 }, { -41396, 10, -4 }, { 36795, 10, -4 }, { 38205, 10, -4 }, { -48807, 10, -4 }, { 47542, 10, -4 }, { 48953, 10, -4 }, { 5362, 10, -3 }, { -52053, 10, -4 }, { -46884, 10, -4 }, { -53063, 10, -4 }, { 68369, 10, -4 }, { 12652, 10, -4 }, { 7448, 10, -4 }, { -3047, 10, -4 }, { -3969, 10, -4 }, { -8881, 10, -4 }, { -1017, 10, -3 }, { -20377, 10, -4 }, { -25485, 10, -4 }, { 20844, 10, -4 }, { 21942, 10, -4 }, { -2005, 10, -4 }, { 15065, 10, -4 }, { 749, 10, -4 }, { 32266, 10, -4 }, { 34934, 10, -4 }, { 50678, 10, -4 }, { 53688, 10, -4 }, { -57877, 10, -4 }, { -47814, 10, -4 }, { -59869, 10, -4 }, { -44507, 10, -4 }, { -58398, 10, -4 }, { 76781, 10, -4 }, { 60526, 10, -4 }, { 72087, 10, -4 } }, y { { -4404, 10, -4 }, { -22994, 10, -4 }, { 22435, 10, -4 }, { -17512, 10, -4 }, { 5849, 10, -4 }, { -14903, 10, -4 }, { 2026, 10, -4 }, { 11773, 10, -4 }, { -1773, 10, -4 }, { 21175, 10, -4 }, { -7771, 10, -4 }, { 14812, 10, -4 }, { 18099, 10, -4 }, { 9805, 10, -4 }, { 9326, 10, -4 }, { -7427, 10, -4 }, { -276, 10, -4 }, { 10867, 10, -4 }, { 269, 10, -4 }, { -8434, 10, -4 }, { 2709, 10, -4 }, { -6941, 10, -4 }, { -6787, 10, -4 }, { -19555, 10, -4 }, { 14195, 10, -4 }, { -24563, 10, -4 }, { -9237, 10, -4 }, { -473, 10, -4 }, { 23797, 10, -4 }, { 30679, 10, -4 }, { -16872, 10, -4 }, { -10522, 10, -4 }, { 13067, 10, -4 }, { 21812, 10, -4 }, { 19808, 10, -4 }, { 2808, 10, -3 }, { 5775, 10, -4 }, { 2787, 10, -4 }, { 26838, 10, -4 }, { -1467, 10, -4 }, { 18501, 10, -4 }, { -15702, 10, -4 }, { 3959, 10, -4 }, { -2765, 10, -4 }, { -27029, 10, -4 }, { 14565, 10, -4 }, { 20684, 10, -4 }, { 1845, 10, -3 }, { -30006, 10, -4 }, { -31924, 10, -4 }, { -19792, 10, -4 } }, z { { -15069, 10, -4 }, { 712, 10, -3 }, { 18751, 10, -4 }, { -21075, 10, -4 }, { -20726, 10, -4 }, { 7649, 10, -4 }, { -12695, 10, -4 }, { -2519, 10, -4 }, { -9761, 10, -4 }, { -6659, 10, -4 }, { -8107, 10, -4 }, { -5049, 10, -4 }, { -669, 10, -3 }, { 12758, 10, -4 }, { -2878, 10, -4 }, { 1094, 10, -4 }, { -11824, 10, -4 }, { 9567, 10, -4 }, { 9467, 10, -4 }, { -8282, 10, -4 }, { 13106, 10, -4 }, { 4182, 10, -4 }, { 21413, 10, -4 }, { 21446, 10, -4 }, { 6725, 10, -4 }, { -1944, 10, -4 }, { -6031, 10, -4 }, { -20502, 10, -4 }, { -17262, 10, -4 }, { -1217, 10, -4 }, { -14173, 10, -4 }, { 2331, 10, -4 }, { 5505, 10, -4 }, { -9077, 10, -4 }, { -17544, 10, -4 }, { -2296, 10, -4 }, { 16494, 10, -4 }, { 16262, 10, -4 }, { 19357, 10, -4 }, { -21628, 10, -4 }, { 16557, 10, -4 }, { -15698, 10, -4 }, { 22807, 10, -4 }, { 29606, 10, -4 }, { 29199, 10, -4 }, { -1839, 10, -4 }, { 4721, 10, -4 }, { 15296, 10, -4 }, { 2472, 10, -4 }, { -4005, 10, -4 }, { -11076, 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 "00F7017C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 737411, 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 { 40614, 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 { "10291535 26 13038912131851396811", "10498660 4 9223231862661361742", "10928967 22 17168697669468956939", "11089746 13 11671795849010517900", "11135609 12 18409736132465871998", "11315621 246 15502663723406010915", "11393246 34 18114462344650610643", "11545043 162 17821722853663346429", "11796584 16 17604137160653592066", "11961588 58 8142078741869043268", "12403259 118 14476955722616883584", "12422481 6 18060144210594503286", "12596602 18 15051727608091540918", "12616971 3 18202002148669691076", "12633257 1 17561367326263763917", "12760667 363 18342172233333098982", "13103583 49 17275385438674542774", "13690498 29 16370724842378894159", "13782708 43 17894916273251697147", "13911987 19 7997971250263708137", "13914758 101 18201999933363274045", "14251732 14 15430040971685231706", "14251751 18 18113621196574394330", "14251757 5 13768507425562325529", "14251758 9 17703518722094986020", "14251764 30 18187370964386980931", "14251764 38 13254795767607343427", "14420673 8 18187373112292667587", "14466204 15 16630529531184521537", "14528608 73 12468352462152771342", "14739800 52 13470412102295508926", "14767858 380 13190345677368092154", "14856354 85 17531256037012670151", "14951699 99 14836124394686447314", "15183329 4 14273455886118967794", "15348495 7 18272090542914725450", "15463212 79 11743847928685309133", "15788980 27 18202002152975337653", "15799311 1 17022914410257502130", "16991981 162 12614402795337673495", "17780758 139 18409169917957387433", "17844677 252 17313101977341841949", "17980427 23 14189579650141981369", "1813 80 18335988639788831252", "193927 3 18334012787776748020", "20511986 3 14261072017577166621", "21033648 29 16916246394313008193", "21150785 3 12035741911364807194", "21315759 148 18189904295185843481", "21315763 191 17967541168049710837", "21403212 168 18271814476356725651", "22122407 14 14045446895739997274", "22393880 68 15357963595011893413", "22950370 63 17895202142037590261", "2303208 19 17967813855776554410", "23522609 53 17388010549154099764", "23559900 14 18114452444486996092", "25122255 55 18187651275881312754", "2838139 119 11314305023764861014", "341906 21 13614250316287654456", "392239 28 17203605974034210218", "465052 167 18261122884827144454", "497634 4 12396298149986841791", "5104073 3 17346031285520789138", "7226269 152 16486981691039948681", "7495541 125 17458627860500640660", "7918774 8 18259990383376265354", "8863177 126 18114187487927956658", "9849439 229 13324646565090017075", "9981440 41 14261367851315370015", "999808 66 18337110073615429222" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51431, 10, -2 }, { 1555, 10, -2 }, { 235, 10, -2 }, { 194, 10, -2 }, { 1081, 10, -2 }, { 56, 10, -2 }, { -3, 10, -2 }, { 998, 10, -2 }, { -327, 10, -2 }, { 0, 10, 0 }, { -38, 10, -2 }, { -187, 10, -2 }, { 15, 10, -2 }, { 134, 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 { 1063228, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 296, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 153, 45, 99, 183, 195, 179, 89, 110, 174, 52, 170, 177, 70, 24, 22, 169, 187, 106, 141, 192, 164, 117, 43, 55, 198, 135, 165, 42, 104, 107, 4, 121, 188, 80, 83, 161, 182, 74, 23, 78, 123, 112, 176, 54, 128, 116, 190, 149, 34, 171, 8, 197, 111, 94, 105, 95, 75, 180, 48, 17, 191, 96, 131, 150, 196, 32, 51, 148, 20, 62, 185, 125, 163, 103, 36, 172, 167, 138, 6, 115, 186, 118, 71, 81, 152, 122, 189, 200, 37, 194, 101, 173, 145, 132, 64, 133, 57, 168, 166, 91, 151, 26, 127, 143, 35, 87, 76, 50, 155, 84, 93, 157, 156, 40, 137, 2, 159, 181, 124, 16, 184, 175, 25, 41, 114, 18, 31, 160, 142, 53, 82, 27, 109, 63, 139, 102, 30, 144, 134, 3, 67, 98, 11, 97, 5, 108, 58, 136, 60, 9, 193, 14, 140, 120, 49, 47, 59, 68, 7, 178, 21, 44, 65, 79, 13, 92, 130, 154, 46, 86, 56, 100, 69, 19, 12, 73, 88, 10, 33, 72, 39, 119, 77, 126, 66, 162, 28, 147, 61, 29, 146, 158, 113, 199, 85, 15, 38, 90, 129 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 1.5", "11 0.36", "12 0.36", "13 0.14", "14 0.28", "15 -0.14", "16 -0.02", "17 -0.15", "18 -0.15", "19 -0.18", "2 -0.08", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.15", "24 -0.11", "25 0.18", "26 0.28", "3 -0.68", "39 0.4", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.65", "6 -0.36", "7 -0.85" } }, { 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 { 72, 10, -1 } }, { 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 { "8", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 2 16 19 23 24 rings", "6 15 17 18 20 21 22 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 26, 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 1 } } }