40995862 -OEChem-04252410303D 54 57 0 0 0 0 0 0 0999 V2000 1.9863 -1.6538 0.9441 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7774 3.1733 1.3078 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8166 2.0633 -2.6242 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3244 1.3108 1.8429 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2819 0.8611 1.1096 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3456 -0.7344 0.3369 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6656 0.4052 -0.6172 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 -2.1028 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8076 -2.7830 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 -0.3922 0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6871 1.1160 1.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4898 -2.8401 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1838 -4.8764 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 -4.1708 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3777 -4.2218 -0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4229 2.0318 1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6676 1.2247 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9639 1.9116 0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7976 -2.1875 -0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0856 -6.3526 -0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0012 1.6653 1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2381 2.0452 -0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5223 2.1966 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7467 0.3608 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5495 1.9322 -1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3127 1.5520 0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5869 1.6855 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4474 2.2740 -1.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4916 1.3632 -1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1792 1.9363 -3.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6412 1.2065 1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9708 0.3705 2.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 2.0688 2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8624 -4.6780 0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2318 -4.7895 -0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4728 -2.2612 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6609 -1.1323 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2732 -2.6605 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0403 -6.8436 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1972 -6.5741 -1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 -6.7951 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7919 1.5600 2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4322 2.2367 -1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7036 2.9081 -0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9257 -0.4110 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6018 1.5970 -0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3552 3.0246 -2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2400 1.3816 -2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2056 2.0684 -4.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8038 2.7271 -2.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5697 0.9338 -2.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3176 1.0140 2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7322 0.3533 0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9661 2.1468 0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 16 2 0 0 0 0 3 25 1 0 0 0 0 3 30 1 0 0 0 0 4 26 1 0 0 0 0 4 31 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 24 1 0 0 0 0 7 29 2 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 14 2 0 0 0 0 11 17 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 17 23 1 0 0 0 0 17 24 2 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 26 1 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 22 43 1 0 0 0 0 23 28 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 40995862 > 1 > 1 10 175 174 126 40 178 8 47 181 21 132 163 119 173 104 66 72 74 169 112 143 26 162 172 45 115 60 93 151 64 75 23 129 177 34 180 100 30 53 137 42 161 28 76 109 116 90 99 52 140 14 168 107 5 105 29 82 89 97 118 176 145 24 157 141 37 54 122 61 152 133 124 20 113 102 139 134 7 114 77 6 158 67 65 41 98 84 127 95 70 147 142 120 156 71 96 167 69 153 128 131 110 18 165 62 159 13 68 25 164 92 166 63 51 91 88 50 46 135 81 87 83 12 31 58 108 3 73 94 123 121 160 154 27 117 55 136 125 79 111 170 2 44 17 150 171 19 32 22 9 39 106 48 148 138 35 43 38 36 179 101 4 85 78 49 149 59 11 182 144 16 57 155 86 56 80 130 146 15 33 103 > 40 1 -0.08 10 0.44 11 0.44 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 0.54 17 -0.14 18 0.09 19 0.14 2 -0.57 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 0.08 26 0.08 27 -0.15 28 -0.15 29 0.16 3 -0.36 30 0.28 31 0.28 34 0.15 35 0.15 4 -0.36 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.42 6 -0.57 7 -0.62 8 0.23 9 0.04 > 7 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 acceptor 5 1 6 8 9 10 rings 6 18 21 22 25 26 27 rings 6 7 17 23 24 28 29 rings 6 8 9 12 13 14 15 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02718C1600000001 > 115.0708 > 40.671 > 10010297 198 17767427694301149833 10190108 129 18265067997257568499 10930396 42 15676315448911984728 11445158 3 18043243540514074102 11488393 25 18046633299900973347 11991303 11 18188504565581758462 12156800 1 17833874742262959151 12160290 23 18053359257394079018 12788726 201 18047471416220440490 13140716 1 18270950254883668426 13149001 5 18200587137540813048 13383661 66 17770482446782774063 13583140 156 17097201727961129827 13911987 19 18408602539344668388 14114211 68 18337656530767308159 14114211 80 18341346555850636211 14251757 5 18122065561718531318 14400156 96 18050871939846592657 14790565 3 18340496624624744401 14840074 17 17895483625847147245 14866123 147 18269845357578048858 15775530 1 17628060515203569016 19319366 153 18271243807397689471 19591789 44 18413110545745219002 19958102 18 18410854387008953998 20764821 26 18341608170667020030 20775438 99 17694463303538351892 21344244 181 18057628523980267862 26353 1 17397264309917615756 340366 18 18261676979101372374 4461854 278 18049474670820315291 46194498 28 17465920693774462045 469060 322 17968379052282708415 57527293 21 17822014156058338001 59755656 520 18342187656492269012 6669772 16 18270691857362396430 6691757 9 18270094891557602370 > 609.26 9.25 6.81 1.91 5.35 14.65 1.01 -9.89 2.37 -2.06 1.49 -1.57 -1.98 -0.56 > 1317.577 > 338.3 > 2 5 10 $$$$