4451551 -OEChem-05181313123D 48 50 0 1 0 0 0 0 0999 V2000 0.0974 2.4960 0.8158 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5547 -0.2681 1.8115 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3355 0.8606 -2.6354 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7128 -1.3554 0.1864 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8273 2.0014 1.7654 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2879 -2.3288 -0.1031 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3684 0.1715 -0.3686 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1726 1.3706 -0.4712 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1759 0.8003 0.1667 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3265 0.7599 -1.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 0.1635 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8059 0.6119 -1.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7384 -0.2205 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4728 2.9887 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3924 -0.0503 0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4247 -0.7740 -1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7269 -0.4318 1.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7593 -1.1556 -1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5621 2.0633 0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.9846 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2235 0.4269 -0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7067 -0.1652 -1.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7451 0.1159 0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7421 -1.0955 -1.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7804 -0.8143 0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 -1.4199 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3170 -1.1526 1.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7901 -2.6140 1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6759 0.2044 0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1561 -0.1356 -1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0481 1.6303 -1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4097 3.0315 -1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7182 4.0007 0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9027 0.4065 1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9426 -0.9519 -2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1739 -0.2641 2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2850 -1.5919 -2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8368 1.5432 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2953 0.0801 -2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4125 0.5394 1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1260 -1.5644 -2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1513 -1.0215 1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8287 -1.7515 2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3512 -1.5051 1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3592 -0.0895 1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2418 -1.7284 1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5873 -3.3557 1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0224 -3.0667 1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 11 2 0 0 0 0 3 12 2 0 0 0 0 4 20 1 0 0 0 0 4 27 1 0 0 0 0 5 19 2 0 0 0 0 6 26 1 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 20 2 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 4451551 > 1 > 21 15 50 23 54 25 43 5 22 58 56 52 40 18 6 38 34 45 14 1 32 13 39 48 30 42 59 12 46 37 51 61 2 11 20 31 28 17 35 44 53 4 9 19 55 16 57 41 3 33 29 47 49 10 8 60 24 27 36 26 7 > 37 1 -0.46 10 0.06 11 0.57 12 0.57 13 0.12 14 0.29 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.57 2 -0.57 20 0.08 21 0.12 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.28 28 0.28 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.36 7 -0.24 8 -0.55 9 0.29 > 8.6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 7 9 10 11 12 rings 6 13 15 16 17 18 20 rings 6 21 22 23 24 25 26 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 0043ECDF00000015 > 102.5748 > 45.674 > 10 15 15267061441057496259 10029044 110 10951235272800993323 10835480 77 13407092405158256638 10906281 52 13182722789782180224 11135609 99 18334858372116480526 11135926 11 16153713067978141001 11374522 79 18114188540480222811 11497681 19 18115865214429832234 12035758 1 17060616702965912310 12166972 35 18040436620102829701 12218070 45 16128079170368993637 13668630 136 18040996241324643087 13782708 43 18197783198638614686 14068700 675 18040715861628208557 14359421 15 17894904170888997619 14765038 42 14333405644889548532 14849402 71 14763765551537162506 14931854 50 13912312513347910223 15183329 4 15213295318153635521 15188451 53 18335419054237063492 15350500 55 11959465466117039411 16992779 147 15553018122259040706 17349148 13 18041575645556244540 17686467 74 18411693306044733168 17780758 139 17275387582480551713 18335252 98 18131914854469197014 20028762 73 18333453127668672194 2026 5 17894627028626836099 21054139 6 18113618954569713610 21095123 293 12175618508134097034 21130935 74 18196932181176419626 21315759 148 17346043251589650780 21424621 283 9511455628610628052 21521239 73 16950284035133198756 21623969 137 16200431343323615556 21756936 100 11527936868465978165 22149856 69 17203342087001363266 22393880 68 14779554529764017009 23389318 12 17603592928922157686 23559900 14 15647632158053532213 23569943 247 17685492049677723058 23576562 1 14491055885596901230 3004659 81 17676764353570872217 3178227 256 15985099722244549450 3383291 50 18411701019384399699 3418910 222 18202850955190282488 392239 28 15985103029068439889 4015057 19 15792028769650880764 439807 62 18040720312089565291 4938544 92 17417257516104538089 50009960 94 17772461542460009623 54039377 194 18261115196830793151 5718773 13 18410575132636044267 58260988 521 17418095404093789102 59682541 35 17917986200982877466 59682541 52 15430026673823220211 6328613 192 8430300356187712078 7495541 125 17846775192212456872 7970288 3 18341899623575465535 9689198 14 11815897885727331438 9953998 17 16917348121869368163 999808 66 17846497019537725335 > 540.77 22.52 2.41 1.77 3.33 0.95 -0.45 -21.6 5.04 -3.79 0.65 0.55 -0.01 -0.06 > 1146.175 > 304.2 > 2 5 10 $$$$