60192638 -OEChem-04192418353D 66 70 0 1 0 0 0 0 0999 V2000 -2.9849 4.0426 0.7344 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9686 3.0155 2.5310 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9561 -0.6284 -1.7762 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5607 -1.6959 1.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 2.8569 0.3023 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0141 0.6853 -0.1147 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1904 -0.1912 0.1458 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4402 2.2300 -1.0043 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0209 2.7158 -1.1141 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7274 3.6792 0.0536 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7307 0.7572 -0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1818 1.7049 -0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6955 3.6756 1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1016 2.4860 1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0918 1.3519 1.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1645 1.6456 -1.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2470 0.8507 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0628 -0.0885 -0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2125 0.7321 -1.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2951 -0.0626 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2781 -0.1218 -0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3604 -2.8083 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5560 -2.2083 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9872 -3.9915 0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2291 -2.3602 1.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2243 -3.5074 1.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3514 -1.0579 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3937 -0.8892 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2537 -1.8447 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3968 -0.9498 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5758 -1.5141 -1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5819 -1.6354 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7609 -2.1996 -1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7641 -2.2602 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7460 -2.4142 1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1306 2.7361 -1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1335 3.3013 -2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4514 4.6903 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0439 0.1768 -0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7888 0.2668 -1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3929 4.4380 1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7712 2.7406 1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0866 1.7881 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9259 0.5843 1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1254 2.3051 -2.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5148 0.8634 0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5779 4.0660 1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9710 0.6979 -2.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3339 -0.7206 1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1559 0.2136 1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6473 -3.1474 -1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7592 -1.1661 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4567 -2.7920 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6608 -4.8324 0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9609 -4.3447 0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1317 -2.5580 2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7813 -1.4387 2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2888 -3.1455 2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5939 -4.3176 2.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2623 -0.4650 1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8608 -1.5028 -2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9048 -2.6832 -2.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6591 -2.8085 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5373 -3.4747 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2721 -1.9487 0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4152 -2.3602 2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 47 1 0 0 0 0 2 14 2 0 0 0 0 3 18 2 0 0 0 0 4 32 1 0 0 0 0 4 35 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 18 1 0 0 0 0 7 28 1 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 45 1 0 0 0 0 17 20 2 0 0 0 0 17 46 1 0 0 0 0 19 21 2 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 29 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 29 3 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 30 32 1 0 0 0 0 30 60 1 0 0 0 0 31 33 2 0 0 0 0 31 61 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 M END > 60192638 > 1 > 1 38 59 33 71 74 61 46 82 79 83 60 17 73 81 44 64 29 8 23 30 67 72 12 80 56 57 15 75 40 66 84 78 65 52 58 69 49 48 62 85 77 54 50 45 32 53 25 51 5 63 16 36 76 28 10 47 55 22 34 14 37 41 42 27 39 3 68 13 7 9 20 19 6 70 31 26 35 4 24 21 2 43 11 18 > 41 1 -0.68 10 0.22 11 0.3 12 -0.11 13 0.28 14 0.57 15 0.36 16 -0.15 17 -0.15 18 0.69 19 -0.15 2 -0.57 20 -0.15 21 0.07 22 0.2 27 -0.07 28 0.12 29 -0.2 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 -0.15 35 0.28 4 -0.36 45 0.15 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.51 50 0.37 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.55 8 0.22 9 0.11 > 8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 4 5 8 9 10 rings 5 22 23 24 25 26 rings 6 12 16 17 19 20 21 rings 6 28 30 31 32 33 34 rings 6 5 6 8 11 14 15 rings > 35 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 0396777E00000001 > 113.7233 > 56.129 > 10100884 174 18261107487655323330 10864689 126 18188201096747795403 117089 54 18410299124915487135 12218070 45 16558172934625088407 12342043 65 18338228371240234565 12758862 65 18271813470617765762 13150687 139 11169903962264765992 13631057 29 18334853871222265146 13673619 4 18409167736103230701 13782708 43 18336542806881804239 14068700 675 18260268542438036749 14359421 15 17749101206346431723 15324884 4 18123434350785391405 15350500 55 10375876272736497307 15510800 12 18409444812585420403 15773216 30 17971479743640377836 15803439 3 13840263710680951713 16990366 60 18337109067870382538 17686467 74 18411128144262021928 19303781 99 18335971056124091486 19841028 212 18261395593295549482 2026 5 18187923937606796466 21344244 246 18041284378524092012 21796203 349 17632293518847945036 21867126 195 18339073899639877702 22149856 69 17417822716699579110 22899556 10 17259622543843541224 23523787 8 14346068759267455353 23569943 247 18335423530490597123 25242607 90 18342171211078648091 25269216 80 18270414810897375188 2747138 104 18202284676230075974 2835820 33 18408880742874636602 3383291 50 18411135852890295291 3418910 222 18201438048779072816 3862424 121 18187089498147878423 3991529 202 17488762098775177819 4073 2 17772466795188511868 4330586 98 17168438154712933394 4461854 278 17775568662871394142 4756326 101 15051464744162763699 54039377 194 18334014999200083230 5718773 13 18335700572258711151 636775 8 18410297982823465038 > 681.86 27.52 5.29 1.85 19.13 1.92 0.26 -47.83 6.62 -6.32 2.05 -0.04 0.28 2.54 > 1471.118 > 370 > 2 5 10 $$$$