69029925 -OEChem-04262418533D 47 49 0 0 0 0 0 0 0999 V2000 -6.7406 0.7144 0.7573 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3232 -3.5144 -0.9661 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2863 -0.2058 -0.0362 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 0.7372 -0.6497 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6538 -1.5292 -0.4722 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 -3.4309 1.3064 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9323 -0.3617 0.3191 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9857 -0.6565 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6547 1.1934 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1318 1.3575 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6939 -2.0160 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9592 0.2671 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3317 -0.2162 -0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7253 0.7314 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 -2.3971 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7179 1.4706 1.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9273 1.3980 -1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7228 -3.0307 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6493 1.4431 -1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1508 0.0142 0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0996 1.6243 1.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 1.5516 -0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4242 0.7203 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9988 1.4376 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5002 0.0086 1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8950 1.6647 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6898 0.8503 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9402 0.1743 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1627 1.7257 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3239 1.6734 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0190 -0.8949 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1301 1.3382 -0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1052 1.5019 -1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0786 -3.4432 -0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1096 1.4384 2.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4835 1.3088 -2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3296 2.0102 -1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4488 -0.5377 1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5561 1.7118 2.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9283 1.5825 -1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6802 2.0269 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8256 -0.5497 2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9707 1.7840 0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 -3.0420 2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7416 -4.1302 1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8809 1.9159 -0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3230 0.3998 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 27 1 0 0 0 0 2 18 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 31 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 33 1 0 0 0 0 5 13 2 0 0 0 0 5 15 1 0 0 0 0 6 18 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 28 3 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 34 1 0 0 0 0 16 21 1 0 0 0 0 16 35 1 0 0 0 0 17 22 2 0 0 0 0 17 36 1 0 0 0 0 19 24 1 0 0 0 0 19 37 1 0 0 0 0 20 25 2 0 0 0 0 20 38 1 0 0 0 0 21 26 2 0 0 0 0 21 39 1 0 0 0 0 22 26 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 69029925 > 1 > 1 12 60 52 50 88 73 63 64 105 32 79 22 58 101 40 86 61 31 75 8 46 85 11 34 90 41 59 23 47 104 48 62 97 67 19 55 49 68 51 70 83 56 53 84 76 21 107 43 37 45 38 44 28 16 72 7 74 103 69 35 66 78 95 6 82 26 98 100 5 4 10 20 99 102 94 30 29 81 93 106 13 33 77 89 9 80 54 71 18 92 27 91 39 42 65 24 36 57 25 17 96 14 87 15 3 2 > 43 1 -0.36 10 -0.14 11 0.09 12 -0.15 13 0.41 14 0.1 15 0.16 16 -0.15 17 -0.15 18 0.54 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 0.48 28 0.36 3 -0.87 31 0.4 32 0.15 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.6 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.37 5 -0.62 6 -0.8 7 -0.56 8 0.1 9 0.51 > 8 > 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 6 donor 1 7 acceptor 3 4 5 13 cation 6 10 16 17 21 22 26 rings 6 14 19 20 23 24 25 rings 6 5 8 11 12 13 15 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 21 > 041D502500000001 > 111.2401 > 55.821 > 10 15 18113336427009562577 10162869 55 18334572495404531045 10165383 225 18412262861393792876 10674148 151 11024113135996149927 10835480 77 18261668169976327277 10883706 142 17561080315659680052 12120059 9 17022621988617222091 12373685 5 17748820848081907635 12592606 108 7925910375182613089 13540713 4 17825376393416409620 13631057 29 18057593472947649623 14118638 360 18341896247609819049 14216079 64 10737275849345478848 14461889 52 18187088368803432467 15183329 4 14261359054811150264 15728490 51 18342174510346345527 17913733 40 18341341054182503914 18335252 98 18408889547304060899 20105231 36 13614519684859646069 20505436 4 17989480831581622070 20554085 129 18060126662239028626 20771845 171 17821739317090669742 21033648 29 17604430683266808653 21033650 10 14764358106526341011 21130935 74 18337113342349091043 21150785 3 15554450703889076973 21792961 116 12319468700790427012 22224240 67 18409165536700355053 23198884 109 15985109625785161852 23559900 14 17460046088561225215 24771293 8 18261395525652772101 24893992 56 18272647991036204497 249057 3 8790882974087370073 3411729 13 18334293141925600842 4073 2 18187653509470061307 4093350 32 17560528313044938996 5104073 3 18117280259718606113 5385378 56 18411135810736200474 54076057 127 18130794433980963799 5758199 1 18343302578399217497 59682541 35 18261394481558630513 59682541 52 16415207763235212428 > 539.58 25.97 2.92 1.11 32.14 3.81 0.18 -16.7 3.72 -5.31 -0.06 -0.92 -0.16 0.73 > 1160.446 > 293 > 2 5 10 $$$$