44201650 -OEChem-04162411453D 82 85 0 1 0 0 0 0 0999 V2000 8.6419 4.9939 -0.0160 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6454 -1.0420 -0.2387 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 -2.5587 0.4161 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9522 -0.6120 2.0065 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2835 0.9778 -1.5369 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8125 -3.8528 0.1600 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0634 -1.5562 -1.1761 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9540 -0.3405 -0.6146 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7287 0.9799 0.3619 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1489 -0.4673 -0.5658 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8871 1.7750 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 0.7025 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0960 0.6224 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5776 -0.9127 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6955 2.5310 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9605 -2.2873 0.0272 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1946 -1.6481 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 -0.3013 0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0036 -2.5445 -1.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5880 1.5055 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 1.6628 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6204 0.0013 -0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0424 1.7891 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9714 -3.4049 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0703 0.4369 -1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3288 -1.5026 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1079 2.6850 -1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8554 1.9756 0.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6869 -4.5076 0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1874 -3.3328 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4583 1.5555 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4828 -2.7458 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9864 3.7672 -1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7338 3.0578 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6186 -5.5380 1.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1191 -4.3631 -0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7994 3.9536 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4145 1.3404 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8628 2.8095 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8347 -5.4658 0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7752 2.3794 1.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2233 3.8485 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1796 3.6335 1.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8608 1.5983 1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0955 -0.1598 -1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 2.5430 -1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5326 1.1251 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5092 0.3234 1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5793 1.4001 0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0006 0.2642 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5445 -0.2165 0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7064 -0.9360 0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7365 -1.9219 -0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3059 3.2155 -0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0406 3.1700 0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3871 -2.1884 0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5477 -3.5383 -1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5257 -2.4722 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7447 2.0067 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7277 1.1780 1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 -0.7651 -1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9233 -0.2216 -1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7760 0.8567 -2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2659 -1.3018 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6036 -1.6911 0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5016 2.5427 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8119 1.2858 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7421 -4.5753 1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4291 -2.4933 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5667 -2.9853 -1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2859 -2.6151 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0416 4.4619 -2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3663 3.2038 1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3970 -6.3968 1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0646 -4.3087 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8959 0.3730 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1200 2.9948 -1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5598 -6.2684 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5215 2.2128 2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7604 4.8254 0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9115 -4.6255 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4609 4.4428 2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 22 2 0 0 0 0 6 32 1 0 0 0 0 6 81 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 61 1 0 0 0 0 8 22 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 44 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 10 45 1 0 0 0 0 11 15 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 20 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 23 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 22 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 21 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 16 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 21 2 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 32 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 33 1 0 0 0 0 27 66 1 0 0 0 0 28 34 2 0 0 0 0 28 67 1 0 0 0 0 29 35 1 0 0 0 0 29 68 1 0 0 0 0 30 36 2 0 0 0 0 30 69 1 0 0 0 0 31 38 2 0 0 0 0 31 39 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 37 2 0 0 0 0 33 72 1 0 0 0 0 34 37 1 0 0 0 0 34 73 1 0 0 0 0 35 40 2 0 0 0 0 35 74 1 0 0 0 0 36 40 1 0 0 0 0 36 75 1 0 0 0 0 38 41 1 0 0 0 0 38 76 1 0 0 0 0 39 42 2 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 41 43 2 0 0 0 0 41 79 1 0 0 0 0 42 43 1 0 0 0 0 42 80 1 0 0 0 0 43 82 1 0 0 0 0 M END > 44201650 > 1.4 > 1 129 35 38 40 89 111 42 117 41 163 51 145 55 113 119 149 138 14 135 131 122 146 79 21 48 112 100 125 153 73 27 105 86 45 155 26 30 33 141 15 32 25 75 24 115 162 108 60 120 68 13 164 152 56 127 142 23 80 16 147 34 99 70 90 158 139 5 137 116 52 88 6 39 106 44 109 156 134 54 126 91 96 143 57 136 81 19 36 76 11 124 151 165 10 83 118 77 157 43 94 31 18 102 82 107 154 84 93 37 161 65 128 132 17 7 110 64 63 133 97 104 87 29 160 58 47 101 61 9 69 144 150 71 130 148 123 74 78 46 22 98 114 140 62 8 59 49 2 103 3 72 28 92 53 159 67 4 121 95 12 20 85 66 50 > 60 1 -0.19 10 0.06 12 0.14 13 0.14 14 0.06 15 0.14 16 0.42 17 0.57 18 0.66 19 0.3 2 -0.43 20 -0.29 21 -0.29 22 0.57 23 -0.14 24 -0.14 25 0.44 26 0.3 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.14 32 0.28 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.19 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 5 -0.57 59 0.15 6 -0.68 60 0.15 61 0.37 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.73 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.66 80 0.15 81 0.4 82 0.15 9 0.06 > 11.8 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 donor 6 23 27 28 33 34 37 rings 6 24 29 30 35 36 40 rings 6 31 38 39 41 42 43 rings > 43 > 3 > 0 > 1 > 0 > 0 > 1 > 6 > 02A276B200000001 > 97.4512 > 45.673 > 10050765 1 18338514115029120685 10675989 125 18410011027752976486 11135926 11 18336812178735477844 12013929 29 18270684152185980501 12133447 93 18341344378408518316 12660671 118 18271808970130330510 13008946 113 18411138000352175249 14040222 383 18267582592828940592 14394314 77 18412265056070022161 15347591 1 18411419497532047327 15439362 3 18409165515864192310 15890870 6 18265894843070777628 24771293 8 18334294314045627613 4073 2 18335142012141687355 4144715 1 18335707144160404979 4169191 19 18410005538553183597 5265222 85 18050004690974192148 57527295 17 18201991179750614999 58083652 198 18193827160202202749 > 838.34 28.39 7.92 1.23 34.14 5.68 0.16 -30.99 3.85 -15.27 1.34 0.44 -0.25 -3.44 > 1765.515 > 468.4 > 2 5 10 $$$$