46874117 -OEChem-04262409393D 75 78 0 1 0 0 0 0 0999 V2000 -3.5915 2.9333 -1.3374 P 0 0 1 0 0 0 0 0 0 0 0 0 -2.6895 -2.7704 1.7464 P 0 0 2 0 0 0 0 0 0 0 0 0 -4.2347 0.1138 -1.8660 P 0 0 1 0 0 0 0 0 0 0 0 0 -4.9761 -1.3316 0.5813 P 0 0 1 0 0 0 0 0 0 0 0 0 0.3013 1.5593 0.7754 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9142 -2.9772 -1.7273 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 3.5474 3.3126 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3548 -4.8567 0.1116 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4137 3.4018 2.8577 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8168 -2.5655 0.3377 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 2.5698 -0.7321 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4283 -3.4490 0.9937 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9774 -0.5976 3.0259 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5293 -1.2407 -2.6240 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4181 1.5559 -1.1632 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6309 -2.2242 0.5515 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2519 3.8916 -0.2143 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0903 -1.4149 2.3951 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5986 3.4920 -2.7303 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3957 -3.6651 2.7234 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4056 1.2245 0.5417 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2865 2.6759 -3.5582 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1447 -0.8628 -0.9558 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0911 0.2456 -3.2308 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1571 -2.4202 0.7626 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8158 -0.3378 -2.0484 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9838 -0.2152 1.5833 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4731 1.1715 1.5851 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2692 -1.0996 -2.0486 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6833 0.3111 1.7879 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4106 0.7089 -3.0884 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7522 2.3782 2.7288 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6457 -3.6572 0.4207 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7175 2.1691 3.0304 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4508 -2.4471 -0.0031 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7436 2.4524 1.2074 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4373 -3.5755 -0.5021 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0821 1.1859 1.9270 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2227 -2.4269 -1.5047 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0624 2.0383 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6824 -2.7021 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3444 0.2351 2.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 -0.5977 -2.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9718 2.0775 0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1264 -0.3073 -2.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2505 2.1374 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0772 0.9361 -2.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2224 1.1953 0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2973 1.5347 -3.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3327 1.5119 3.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4099 -3.6700 1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9117 1.8018 4.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0430 -1.5510 0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4740 3.4605 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0497 -4.5706 -0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7577 0.1762 2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9501 -3.0618 -2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.9486 0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8975 2.4108 1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 -1.7887 0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3512 -2.4020 -0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1522 3.4799 4.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7884 -5.6040 0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3477 3.2364 3.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 -1.7936 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2669 2.7814 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2277 -0.7241 -1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3246 -0.3526 2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2682 1.0899 -3.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6008 2.8604 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.5258 -2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1254 4.3003 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6521 -0.8924 3.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0691 -0.4911 -3.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0778 -2.1057 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 1 19 2 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 2 20 2 0 0 0 0 3 15 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 3 26 2 0 0 0 0 4 16 1 0 0 0 0 4 23 1 0 0 0 0 4 25 1 0 0 0 0 4 27 2 0 0 0 0 5 36 1 0 0 0 0 5 38 1 0 0 0 0 6 37 1 0 0 0 0 6 39 1 0 0 0 0 7 32 1 0 0 0 0 7 62 1 0 0 0 0 8 33 1 0 0 0 0 8 63 1 0 0 0 0 9 34 1 0 0 0 0 9 64 1 0 0 0 0 10 35 1 0 0 0 0 10 65 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 2 0 0 0 0 14 43 2 0 0 0 0 17 72 1 0 0 0 0 18 73 1 0 0 0 0 21 48 2 0 0 0 0 22 49 2 0 0 0 0 24 74 1 0 0 0 0 25 75 1 0 0 0 0 28 38 1 0 0 0 0 28 42 1 0 0 0 0 28 44 1 0 0 0 0 29 39 1 0 0 0 0 29 43 1 0 0 0 0 29 45 1 0 0 0 0 30 42 1 0 0 0 0 30 48 1 0 0 0 0 30 68 1 0 0 0 0 31 43 1 0 0 0 0 31 49 1 0 0 0 0 31 69 1 0 0 0 0 32 34 1 0 0 0 0 32 36 1 0 0 0 0 32 50 1 0 0 0 0 33 35 1 0 0 0 0 33 37 1 0 0 0 0 33 51 1 0 0 0 0 34 38 1 0 0 0 0 34 52 1 0 0 0 0 35 39 1 0 0 0 0 35 53 1 0 0 0 0 36 40 1 0 0 0 0 36 54 1 0 0 0 0 37 41 1 0 0 0 0 37 55 1 0 0 0 0 38 56 1 0 0 0 0 39 57 1 0 0 0 0 40 58 1 0 0 0 0 40 59 1 0 0 0 0 41 60 1 0 0 0 0 41 61 1 0 0 0 0 44 46 2 0 0 0 0 44 66 1 0 0 0 0 45 47 2 0 0 0 0 45 67 1 0 0 0 0 46 48 1 0 0 0 0 46 70 1 0 0 0 0 47 49 1 0 0 0 0 47 71 1 0 0 0 0 M END > 46874117 > 2.2 > 1 168 118 116 169 144 131 163 79 60 34 130 107 143 106 115 16 162 56 175 114 74 123 12 119 33 32 172 31 126 110 173 54 104 150 61 111 98 139 174 5 176 6 156 90 145 132 91 70 157 67 140 103 3 122 4 177 127 47 161 102 109 133 138 108 24 178 43 84 7 134 71 97 142 136 120 81 87 141 128 121 65 9 50 2 137 25 93 165 94 124 52 49 164 30 89 28 88 155 51 100 170 68 13 77 78 72 112 11 23 167 66 45 82 166 92 105 125 96 95 58 83 85 46 73 48 15 135 171 63 160 69 151 146 80 129 159 99 113 39 29 22 154 55 59 64 38 117 75 53 152 35 101 149 62 86 42 26 37 27 148 19 14 10 57 41 21 153 158 44 147 76 40 8 20 18 17 36 > 63 1 1.51 10 -0.68 11 -0.55 12 -0.55 13 -0.57 14 -0.57 15 -0.54 16 -0.54 17 -0.77 18 -0.77 19 -0.7 2 1.51 20 -0.7 21 -0.57 22 -0.57 23 -0.54 24 -0.77 25 -0.77 26 -0.7 27 -0.7 28 -0.47 29 -0.47 3 1.51 30 -0.49 31 -0.49 32 0.28 33 0.28 34 0.28 35 0.28 36 0.28 37 0.28 38 0.58 39 0.58 4 1.51 40 0.28 41 0.28 42 0.69 43 0.69 44 -0.04 45 -0.04 46 -0.14 47 -0.14 48 0.62 49 0.62 5 -0.56 6 -0.56 62 0.4 63 0.4 64 0.4 65 0.4 66 0.15 67 0.15 68 0.37 69 0.37 7 -0.68 70 0.15 71 0.15 72 0.5 73 0.5 74 0.5 75 0.5 8 -0.68 9 -0.68 > 16 > 28 1 10 acceptor 1 10 donor 1 13 acceptor 1 14 acceptor 1 17 acceptor 1 18 acceptor 1 19 acceptor 1 20 acceptor 1 21 acceptor 1 22 acceptor 1 24 acceptor 1 25 acceptor 1 26 acceptor 1 27 acceptor 1 30 donor 1 31 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 5 32 34 36 38 rings 5 6 33 35 37 39 rings 6 28 30 42 44 46 48 rings 6 29 31 43 45 47 49 rings > 49 > 6 > 2 > 0 > 0 > 0 > 1 > 6 > 02CB3E0500000001 > 35.966 > 142.221 > 10974685 15 18264209114966423308 12156800 1 18335147509710018226 13165054 342 17689717889068716220 144659 39 17895750828299009781 14918310 93 17250357449150283891 15406563 5 16009855299537108919 15815584 197 17988064652041426944 16067690 210 17459749431159485733 20764821 26 18200043836624330323 22019808 20 17894901932492786229 > 868.88 10.91 5.63 4.13 5.25 2.32 -1.06 -0.37 -1.73 1.83 1.75 -0.91 -2.38 3.07 > 1770.563 > 505 > 2 5 10 $$$$