54632036 -OEChem-04242400573D 73 75 0 1 0 0 0 0 0999 V2000 -8.2002 1.9555 -2.0750 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5447 3.6663 -0.1183 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1321 -0.4392 1.1295 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5521 -3.0038 -0.0323 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3249 -3.1579 -2.4189 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5339 1.1718 -1.5481 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1145 0.4289 -0.3512 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8546 -0.7017 0.2244 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 2.2809 0.4034 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3647 -1.2962 1.0456 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6182 -1.1022 0.5780 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0626 1.4039 -0.9382 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6430 2.5644 0.0062 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2595 0.6003 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4520 -0.6980 1.6554 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2213 3.1017 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4192 1.9254 -2.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0296 -1.2470 1.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4771 -1.4220 2.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8825 -1.9081 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5644 1.2664 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9926 2.5107 1.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0353 0.1588 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3482 -1.8406 -1.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7933 -0.7072 1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 4.4558 1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4156 -0.0362 0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2076 -1.7579 1.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9852 -1.0910 1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1778 -1.9450 1.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7484 -3.2291 -3.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3471 -0.5517 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8630 -0.6612 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9190 0.4514 -0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0343 -1.3386 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1463 0.8866 -1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2615 -0.9032 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3176 0.2092 -0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2188 0.7156 -1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6937 2.1870 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7907 1.1692 0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0027 0.4205 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4427 0.3494 1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0766 4.1330 0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0229 3.1241 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6300 1.0936 -3.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5969 2.4981 -2.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3075 2.5656 -2.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9450 -2.2947 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7840 -1.1644 2.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5165 -2.4939 2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2314 -1.3047 3.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4802 -1.0130 2.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8353 2.0950 2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0653 2.0513 2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9299 3.5874 2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3733 -1.4613 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.2105 -2.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5857 4.9046 1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8975 3.8649 1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2728 5.2694 0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9763 0.6630 -0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7978 -2.4519 2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6156 -2.7712 2.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7065 -2.0861 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 -4.2738 -4.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7792 -2.8749 -3.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0835 -2.6381 -4.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6596 -1.9188 1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0596 1.0289 -1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0047 -2.2069 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1736 -1.4304 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2729 0.5484 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 13 1 0 0 0 0 2 26 1 0 0 0 0 3 18 1 0 0 0 0 3 25 1 0 0 0 0 4 20 2 0 0 0 0 5 24 1 0 0 0 0 5 31 1 0 0 0 0 6 21 2 0 0 0 0 7 32 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 20 1 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 29 1 0 0 0 0 10 32 1 0 0 0 0 10 65 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 69 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 28 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 29 2 0 0 0 0 27 62 1 0 0 0 0 28 30 2 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 30 64 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 70 1 0 0 0 0 35 37 2 0 0 0 0 35 71 1 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 37 72 1 0 0 0 0 38 73 1 0 0 0 0 M END > 54632036 > 1 > 1 112 119 54 128 121 130 103 55 131 139 106 111 63 40 96 104 95 53 47 77 62 115 137 134 43 101 36 114 126 76 25 19 132 91 11 20 120 123 116 86 117 13 133 138 125 74 135 21 90 31 68 32 113 28 82 38 122 92 85 27 30 107 71 48 49 18 87 102 8 79 80 22 89 34 124 50 6 75 136 59 70 57 118 29 56 10 88 7 66 12 35 24 127 72 84 60 110 93 69 44 42 39 52 51 94 16 33 73 15 64 97 45 81 108 129 99 100 109 41 37 83 46 78 9 105 98 23 67 61 26 14 65 5 4 58 17 2 3 > 44 1 -0.19 10 -0.55 11 -0.55 13 0.28 14 0.3 15 0.3 16 0.3 18 0.28 2 -0.56 20 0.57 21 0.54 22 0.3 23 0.09 24 0.34 25 0.08 26 0.28 27 -0.15 28 -0.15 29 0.12 3 -0.36 30 -0.15 31 0.28 32 0.69 33 0.12 34 -0.15 35 -0.15 36 0.19 37 -0.15 38 -0.15 4 -0.57 5 -0.56 6 -0.57 62 0.15 63 0.15 64 0.15 65 0.37 69 0.37 7 -0.57 70 0.15 71 0.15 72 0.15 73 0.15 8 -0.66 9 -0.66 > 9.8 > 10 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 23 25 27 28 29 30 rings 6 33 34 35 36 37 38 rings > 38 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 03419E6400000001 > 131.7809 > 50.817 > 10050765 1 18042964475108864963 10816530 90 18186238420155194675 11386260 185 18411426119822686700 11607047 191 17841700010402191248 11966995 178 18260268551818761577 1200032 147 14129357212488296830 13383668 40 18188195569019111248 14117953 113 18411140213020267222 14537116 161 18113621157487289342 14725015 67 18114169805890198386 15183329 4 18334017185765288849 20587220 17 18271240624875117228 21057603 40 17989205902409786655 21895439 516 18271812363175761999 4073 2 17022903493553143835 4093350 32 18343297110895183368 552612 73 17386271113848881493 59682541 52 18201442497224766277 6086070 43 18129383877285676321 9831232 110 18411982434115465207 > 719.61 24.45 3.96 2.48 69.93 2.54 1.33 -4.15 12.11 -9.66 0.99 -4.58 -1.85 4.01 > 1500.271 > 408.2 > 2 5 10 $$$$