49791078 -OEChem-05052418313D 41 43 0 1 0 0 0 0 0999 V2000 -2.2961 -2.7127 -0.6808 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1715 2.9646 1.2839 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1557 -0.8562 0.8647 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9716 -0.3211 -2.1149 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5496 -3.2453 1.2831 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0486 2.6861 -0.3339 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 0.9614 0.0769 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4707 0.5379 -0.9883 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1067 -0.5352 -1.2812 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7561 -1.5746 -0.2290 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3782 0.7062 -0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4497 0.5477 0.7422 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9768 -2.3120 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1849 1.3748 0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1288 1.9689 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5409 3.1297 0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1876 1.7767 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7378 0.2011 -1.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7016 -0.3791 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5735 -1.6878 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7445 0.4257 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4887 -2.1917 0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6596 -0.0782 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5317 -1.3869 1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9465 -0.8159 -1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0104 -2.2958 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2189 1.6379 -1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4182 0.6889 -0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9839 0.8346 1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 -1.6269 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4898 -2.8521 -0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8036 -1.1490 -2.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3427 -3.7060 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0112 4.0417 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5490 -0.4980 -2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1533 1.1054 -2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7432 -0.1717 -0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8587 1.4479 -0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4030 -3.2092 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4715 0.5483 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2443 -1.7790 1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 9 1 0 0 0 0 4 32 1 0 0 0 0 5 13 1 0 0 0 0 5 33 1 0 0 0 0 6 17 2 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 49791078 > 1 > 1 88 64 2 54 113 57 61 100 120 114 50 94 10 83 43 27 37 90 5 108 116 115 21 39 22 18 73 91 14 84 63 47 42 53 99 60 97 34 15 62 3 24 102 29 125 105 109 40 124 12 28 20 45 95 35 110 56 101 4 89 93 82 51 19 117 33 103 106 59 8 55 13 58 119 6 74 25 123 96 23 9 107 65 71 67 104 7 68 31 77 30 81 79 86 26 36 52 92 85 44 118 87 75 32 72 126 112 41 121 98 122 49 70 76 78 16 38 66 46 111 11 69 17 48 80 > 31 1 -0.18 10 0.28 12 0.46 13 0.28 14 0.2 15 0.14 16 -0.11 17 0.72 18 0.44 19 -0.14 2 -0.08 20 0.18 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.56 32 0.4 33 0.4 34 0.15 37 0.37 38 0.15 39 0.15 4 -0.68 40 0.15 41 0.15 5 -0.68 6 -0.57 7 -0.57 8 -0.73 9 0.28 > 7 > 11 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 5 2 7 14 15 16 rings 5 3 9 10 11 12 rings 6 19 20 21 22 23 24 rings > 24 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 02F7C06600000001 > 45.5342 > 55.83 > 10692045 39 17774181054085984891 10928967 22 18411418427267558878 1100329 8 17259911715526901725 11128504 68 15068620517577827917 11135609 12 18336537249431338074 11135609 99 18264482898458526954 11370993 144 18341049722540652713 11552529 35 17485081131271025967 11796584 16 17896021170873534808 11991303 11 17606112889198521909 12107183 9 18272379646586985697 12553582 1 18272644645451788204 12596602 18 16271366451521177811 12633257 1 17988924487409000063 12670546 177 12973876040205575569 12760667 363 18341607071365882311 12788726 201 18271255923706289552 13103583 49 18201454583700515993 13402501 40 18409171029900619435 13533116 47 17842270652256020463 13551218 46 18338518659769281475 13914758 101 18060135437131559421 14251751 18 18187358792882095970 14251764 30 18260554437300007163 14347424 109 18272937141773951833 14420673 8 18337115579599920587 14480069 147 17532657832148781026 14863182 85 18048312542505614148 14866123 147 18124032330655030881 15537594 2 18411422851215365790 15664445 248 18046923841718046844 15728490 83 17903919955081677978 16991981 162 14780645138183227543 17909252 39 18337669703390443474 1813 80 17604426418311887037 1979834 28 17275391988420821310 20403669 9 18343585118364138151 20775530 9 18189042132331253518 21095088 737 7853585616803195903 21315764 119 17532364271439398151 21521721 280 17985263217628187888 22950370 63 18335426780967709321 235170 7 15647042768407835055 23559900 14 18334570283227796093 25222932 49 18268427013511493614 2838139 119 10735886040914582939 3004659 81 18113618950443778482 3117164 225 18201447986757915177 314173 41 18341615953289970956 3421961 26 18341610460021589768 345986 75 17775006773425883873 3680242 22 18411707547396507755 3737641 26 18409729590513021656 439807 62 18113902623963605907 44317340 157 11314572226617714959 463206 1 18408601474440783370 5104073 3 18200868470899180176 5486654 36 18341050700996767400 56633871 153 18272650151938153775 6422251 121 18187363169433334979 6433294 58 18411134727935346158 7064713 232 15913318109239393252 7097593 13 17910956061147956701 79837 15 17411634492874962425 8863177 126 18337676411765004971 88748 71 18263078812875987010 9841814 1 18131354128739415188 > 466.19 12.86 3.69 1.37 5.9 0.27 0.26 -8.87 -2.49 -2.52 -1.21 -0.28 -0.21 0.53 > 971.914 > 267.3 > 2 5 10 $$$$