106705 -OEChem-10091913113D 48 47 0 1 0 0 0 0 0999 V2000 -2.0148 -3.6868 1.1232 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3122 -1.0841 -0.9042 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 0.5511 0.2987 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1517 2.7260 0.0791 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9293 -1.7364 -1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8239 -0.2234 -1.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3101 -2.0870 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1377 -0.8067 -1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8014 0.8250 -1.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0165 -2.7064 0.8410 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3791 -0.3419 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1657 1.7645 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0367 -1.6888 1.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1812 1.8749 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0367 0.6578 1.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0718 2.0908 1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4905 3.8714 0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8526 -2.1015 -2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1543 -2.6205 -0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3084 -0.8117 -2.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0156 0.3288 -2.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3180 -1.6595 -0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3879 -2.8779 -1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0246 -1.3512 -1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 0.0390 -1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1557 1.4211 -2.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6899 0.3294 -1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0588 -3.2344 0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4925 0.1422 0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5688 -1.2386 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7192 1.2115 0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3435 2.2891 -0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8990 -2.1874 2.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2506 -0.9381 1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0047 -1.1777 2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7921 -4.0991 1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9194 1.8484 -1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.5499 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3502 2.3302 0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3551 -0.3225 2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2840 1.0612 2.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9198 1.3055 1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6746 1.3094 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7898 2.8266 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5493 1.6558 1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8442 4.3862 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8813 3.5751 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 4.6073 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 36 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 12 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 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 M END > 106705 > 1 > 1 30 4 119 82 86 109 128 48 121 2 96 85 97 87 118 52 46 58 80 104 18 35 45 55 125 94 73 107 64 81 75 115 92 126 84 37 72 98 13 70 10 91 111 26 124 40 60 105 22 39 95 116 127 117 44 123 9 65 50 3 20 38 129 76 56 14 49 79 17 120 15 6 67 11 74 101 42 32 12 122 93 7 57 29 36 69 31 77 34 63 61 112 8 102 27 51 33 90 47 21 41 108 78 5 103 23 43 99 16 24 53 71 88 59 25 28 106 89 19 54 83 100 66 113 68 110 114 62 > 15 1 -0.68 10 0.28 11 0.27 12 0.27 14 0.27 15 0.27 16 0.27 17 0.27 2 -0.81 3 -0.81 36 0.4 4 -0.81 5 0.27 6 0.27 7 0.27 > 10 > 5 1 1 acceptor 1 1 donor 1 2 cation 1 3 cation 1 4 cation > 17 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0001A0D100000001 > 26.3154 > 25.373 > 11221954 11 18201998781521046948 13275264 69 18117839026009630594 13764800 53 18410572928927113366 14787075 74 18338501050202440709 14817 1 15469918007787989903 15295992 7 18127982918592996290 15848702 68 16753530488071727101 18981168 100 17845393136044542700 20539784 86 17255418019835789517 20600515 1 17970061351832919927 21524375 3 18126555722187355100 21731228 192 18265610983537716016 21860390 5 15330454707269318138 23419403 2 16552619223772166317 23558518 356 18340201890920441206 35225 105 17967823729547763264 57003041 12 18270121180641152117 57672749 33 17182787004440177519 69474 34 17690277531253286671 81228 2 18187377553004105951 9981440 41 17986361517673564378 > 329.04 5.25 4.46 1.85 4.71 0.27 -0.09 -4.51 -1.87 -3.69 -1.91 -0.1 0.76 0.64 > 603.732 > 213.5 > 2 5 10 $$$$