54006592 -OEChem-04252402153D 65 67 0 0 0 0 0 0 0999 V2000 -6.3983 -0.0742 -2.0316 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9825 3.5166 1.5456 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0552 -2.4675 1.6034 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7508 0.1258 -2.0483 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0392 -1.9735 -0.2653 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5701 -1.3526 -0.5051 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0155 1.1544 -0.1234 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3302 2.0227 0.3821 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0780 -2.3164 -1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0305 -1.6697 0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6271 -3.4522 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0970 -2.7363 0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9518 0.1763 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7571 2.4135 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3214 0.6113 0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5868 0.7291 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4026 2.9994 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7578 -0.2959 -0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1555 2.4176 1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0346 1.4578 1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1271 1.8025 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 0.9299 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4480 1.2741 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6497 0.4232 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6467 0.6748 -1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7912 -0.6335 0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9294 -1.4388 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7850 -0.1303 -1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9263 -1.1869 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9908 -2.6562 2.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5282 1.2247 -2.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1473 -1.5696 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2878 -2.6349 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8699 -1.8248 -2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4202 -0.7802 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1773 -2.0630 1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8244 -4.1558 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4253 -4.0061 -1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0698 -2.2643 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1965 -3.4034 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1248 -0.7516 -0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9290 -0.0812 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7806 2.2509 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5336 3.1492 0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0802 1.4022 0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2793 0.1156 1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5477 0.8938 -1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8084 0.0032 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2095 3.9099 0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4016 3.2789 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1984 0.4959 1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 2.7752 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 -0.0411 0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5441 2.2460 -0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 1.5079 -1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0174 -0.7884 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2550 -3.5208 3.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0505 -2.9048 2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8912 -1.8025 3.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3949 1.2823 -3.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4823 2.1753 -2.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6506 1.0620 -3.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9537 -2.2946 0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8718 -1.5542 1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5068 -0.5829 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 19 2 0 0 0 0 3 27 1 0 0 0 0 3 30 1 0 0 0 0 4 28 1 0 0 0 0 4 31 1 0 0 0 0 5 29 1 0 0 0 0 5 32 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 17 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 3 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 3 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 28 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 M END > 54006592 > 1.2 > 4 75 120 117 83 94 20 77 25 98 103 115 91 90 45 85 50 87 21 34 111 65 67 60 96 104 14 76 112 88 114 41 72 79 3 110 36 109 37 78 40 59 6 38 12 119 97 73 22 108 10 69 71 89 23 80 58 9 33 47 95 70 100 118 5 64 26 7 81 62 17 49 35 54 92 99 52 55 11 13 86 101 107 51 68 28 30 57 39 15 113 105 31 102 16 1 61 66 19 93 53 74 56 48 63 2 32 84 42 106 116 46 27 29 44 82 43 24 8 18 > 36 1 -0.57 10 0.3 13 0.27 14 0.27 15 0.33 16 0.3 17 0.3 18 0.57 19 0.62 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.18 24 0.03 25 -0.15 26 -0.15 27 0.08 28 0.08 29 0.08 3 -0.36 30 0.28 31 0.28 32 0.28 4 -0.36 5 -0.36 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.66 7 -0.81 8 -0.66 9 0.3 > 12.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 5 6 9 10 11 12 rings 6 24 25 26 27 28 29 rings 6 7 8 13 14 16 17 rings > 32 > 0 > 0 > 0 > 2 > 0 > 1 > 1 > 0338134000000004 > 108.7173 > 45.683 > 10162869 55 17894349978573111108 10883706 17 18334574667798529635 11386260 185 16371012935873822156 11475781 23 13406797709829220176 11578821 258 8646474207527319790 125118 31 9079117769153261145 12539747 164 18409172104829471001 12661589 4 18411125948931984130 12758862 56 17918274260334701409 13248334 5 17837487819636554569 13627175 4 18130220558353317831 13782708 43 18060128865199009681 14178184 131 17845929758213151695 15183329 4 17894632513737168976 15350500 55 10881396539258227025 15510800 12 17917441942421270823 15684393 108 18114461253201059399 1577012 14 18260833648359791904 15773216 30 18195529430971123064 15803439 3 15647049379037602001 16994733 274 9079118856492319525 17134984 74 18260263058323741434 1818759 1 17918002697546021023 19303781 99 18272357712030853461 19841028 212 18272369832375769545 2026 5 18412264995481323306 21585482 111 8862947186316349811 21867018 265 17822008718740179719 22149856 69 15626235606532818088 23522609 53 18048626766871999760 23576562 1 15141539080970960839 24983565 74 17984407806066399447 25242607 90 17774436200759962687 25269216 80 17632033987281487172 2747138 104 16988562377282532944 2835820 25 15410353074646973563 2835820 83 18269836571045872799 3383291 50 17704068508443566255 406291 66 18342454876883721023 4173938 188 18341606015621540834 4330586 98 18114190773466863250 437795 150 17241334702525869771 44389302 135 18268988675623949426 44802255 64 14418135132819773689 45377200 153 17632302280902781702 54039377 194 18342177782493947661 5470011 282 17821446876608791085 5718773 13 18342734135567681625 5937810 71 14273721942870208543 636775 8 18201729456658754828 > 614.26 35.16 3.75 1.81 11.69 0.38 -0.63 33.53 -11.11 5.21 1.48 -3.03 0.29 -4.56 > 1275.531 > 351.6 > 2 5 10 $$$$