16745791 -OEChem-04242404423D 50 53 0 0 0 0 0 0 0999 V2000 -4.9389 3.7583 0.2646 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6833 -4.5541 0.3344 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1384 -3.0787 -0.0404 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1661 -3.1101 1.8757 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1711 -1.7524 -0.4640 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6540 -2.9014 0.5761 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4727 -2.5510 -1.5623 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9779 -0.6681 0.7089 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8192 1.5564 -0.0359 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9852 1.3585 -0.2061 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6309 1.5640 -0.1317 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2963 2.3111 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4470 1.8076 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7084 2.5705 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8087 1.0624 0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4123 3.3082 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1749 -0.0413 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5630 0.8107 0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9594 3.0563 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9686 0.4245 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8397 2.0748 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3970 -2.2935 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2104 -0.9175 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4869 0.3746 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0490 -0.6987 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6586 -0.7460 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2258 3.8271 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3237 -0.5243 -0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6048 1.6402 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5471 -2.7848 -0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7171 0.5181 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5105 -1.9003 -1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9951 1.6875 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3682 -3.2396 0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8215 -1.9489 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4789 0.2716 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7548 4.2873 -0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8622 -0.1793 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6365 3.8414 -0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3693 2.3320 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8550 1.8814 -0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3223 -0.5726 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1444 -1.6965 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7223 4.7632 0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0805 0.1552 -1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0882 2.5667 0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7106 -3.8530 -0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7996 0.5750 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4059 -2.2827 -1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5167 2.6333 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 27 1 0 0 0 0 2 34 1 0 0 0 0 3 34 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 6 35 1 0 0 0 0 7 35 1 0 0 0 0 8 24 2 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 9 40 1 0 0 0 0 10 17 1 0 0 0 0 10 21 1 0 0 0 0 10 41 1 0 0 0 0 11 14 1 0 0 0 0 11 21 2 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 27 2 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 16 19 2 0 0 0 0 16 37 1 0 0 0 0 17 23 1 0 0 0 0 17 28 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 24 1 0 0 0 0 20 26 2 0 0 0 0 20 29 1 0 0 0 0 22 23 2 0 0 0 0 22 30 1 0 0 0 0 22 34 1 0 0 0 0 23 42 1 0 0 0 0 25 26 1 0 0 0 0 25 31 2 0 0 0 0 25 35 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 32 1 0 0 0 0 28 45 1 0 0 0 0 29 33 2 0 0 0 0 29 46 1 0 0 0 0 30 32 2 0 0 0 0 30 47 1 0 0 0 0 31 33 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 33 50 1 0 0 0 0 M END > 16745791 > 1 > 1 52 128 65 105 11 27 20 123 44 81 82 49 118 21 94 51 122 50 69 19 16 70 59 24 91 125 86 43 23 66 99 37 32 75 58 92 39 110 57 77 30 85 60 38 6 71 126 45 54 124 107 83 34 33 17 104 108 5 26 96 10 73 84 88 62 101 80 87 103 116 40 25 102 14 28 12 13 76 72 74 79 36 56 119 15 61 113 93 29 3 67 64 4 95 42 18 111 109 97 9 90 106 46 89 41 115 31 7 120 117 63 22 78 47 112 68 127 114 48 55 100 121 98 2 53 35 8 > 50 1 -0.08 10 -0.58 11 -0.57 12 0.05 13 0.12 14 0.17 15 -0.15 16 -0.15 17 0.1 18 -0.15 19 -0.15 2 -0.34 20 0.09 21 0.46 22 -0.14 23 -0.15 24 0.54 25 -0.14 26 -0.15 27 -0.11 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 1.16 35 1.16 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.37 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.34 50 0.15 6 -0.34 7 -0.34 8 -0.57 9 -0.55 > 8 > 8 1 10 donor 1 8 acceptor 1 9 donor 3 10 11 21 cation 5 1 11 14 21 27 rings 6 12 13 15 16 18 19 rings 6 17 22 23 28 30 32 rings 6 20 25 26 29 31 33 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 00FF853F00000001 > 93.8999 > 40.597 > 10100884 174 18408038511913345842 10119406 146 18334298643599436955 10391435 84 18264478649691067897 11135609 99 18339641251776041412 11497681 19 18409445861000695356 117089 54 18046348797700825771 11763389 116 18130791144004821766 11963148 33 18263358093372686562 12124843 1 17970614398467502207 12522641 126 18116438227228475572 12522641 68 17101694264044053397 12645989 146 18335988592897956388 1361 4 18339641140623492118 13782708 43 18131632300749099336 13989917 61 18411982477760963532 14178184 131 18059569234838629279 14268113 111 18201445736179916878 14340393 91 18408884070255869025 14344974 204 18201719587182884447 15064986 266 18342177761193645724 15082195 135 17750806643365059228 15274700 232 18338805498928666606 15890870 6 18335413536407004661 16067689 391 18263084473906939491 16994733 274 9655568609189488188 17324776 126 17628053905581684639 19301676 85 18193831772960876231 19611394 137 18272652359076492776 21130935 74 18272368621511717320 21781051 124 17775574118164732948 23559900 14 18050276262331448145 23569943 247 17977665308711602842 24204213 126 17534919773240862275 24983565 74 18118111473567420690 25025965 108 17702927198478941695 3504750 166 18338238150554362989 395649 100 18260548965447991738 4073 2 18410858737731820128 437795 150 17895202133722489115 44426695 248 15697154208986401885 44802255 64 17095795522553775813 45377200 153 18411423878429928858 4625314 4 18410854322147451708 49967989 163 17968668210333939650 54039377 194 18333737940398896281 57676310 188 18115026286620216962 58083652 198 14979376418299379113 58902169 19 17603877675894055340 6441014 3 18050568740608475227 9831232 110 18199754640293141724 9896288 288 17844813594680754705 > 659.68 27.76 5.39 0.87 38.52 1.35 -0.03 22.34 4.76 -7.74 -0.41 -0.34 0.48 0.81 > 1446.308 > 362.8 > 2 5 10 $$$$