54579796 -OEChem-04192407193D 42 44 0 0 0 0 0 0 0999 V2000 4.7436 2.1203 0.7306 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9179 -3.0040 0.2857 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5169 1.1461 -0.5285 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5096 0.5155 -1.3589 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9970 1.4921 -2.7053 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5238 -0.7017 0.7020 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1515 0.7544 2.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1686 -0.1357 0.0788 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9082 -0.9684 -0.2792 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1637 0.8123 0.0531 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6064 1.1697 0.0099 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2087 0.2502 1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7374 -0.3123 -1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3387 -0.7820 1.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8688 -1.3426 -1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8743 0.4315 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9276 1.6127 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3278 0.7741 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6008 0.3681 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 1.0997 -1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6649 -0.0537 1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9562 -0.4702 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9817 0.4577 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1482 -1.8024 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1994 0.0536 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3657 -2.2065 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3913 -1.2785 -0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7792 0.3138 2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6178 1.2412 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1145 0.6414 -1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9599 -0.6638 -1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9726 -1.7406 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1284 -0.4410 1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3149 -1.4115 -2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4732 -2.3366 -0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6206 -1.6969 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4055 1.7677 -0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9207 2.0483 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 2.3832 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6284 -0.1136 2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5327 -3.2405 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3334 -1.6115 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 20 2 0 0 0 0 6 16 2 0 0 0 0 7 18 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 36 1 0 0 0 0 10 16 1 0 0 0 0 10 37 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 M END > 54579796 > 0.8 > 1 89 84 29 49 50 76 78 61 57 58 33 97 60 56 91 83 51 85 101 40 25 52 99 73 79 74 22 88 44 16 77 63 66 41 34 12 48 39 93 46 55 37 70 94 23 90 69 100 43 71 21 95 98 15 32 62 86 82 18 14 47 36 75 11 17 35 45 80 2 81 26 96 64 4 28 9 59 13 67 87 19 3 92 65 54 20 24 5 72 53 27 68 42 6 30 31 8 38 7 10 > 32 1 -0.18 10 -0.42 11 -0.42 12 0.27 13 0.27 14 0.27 15 0.27 16 0.57 17 0.36 18 0.62 19 0.12 2 -0.18 20 0.58 21 -0.18 22 0.03 23 0.18 24 0.18 25 0.18 26 -0.15 27 -0.15 3 -0.18 36 0.36 37 0.37 4 -0.24 40 0.15 41 0.15 42 0.15 5 -0.38 6 -0.57 7 -0.57 8 -0.55 9 -0.9 > 6.6 > 9 1 10 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 cation 1 9 donor 5 4 11 18 19 20 rings 6 22 23 24 25 26 27 rings 6 8 9 12 13 14 15 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0340D25400000001 > 53.0284 > 45.671 > 10165383 225 18335987567228577316 10299344 5 17917714608282789875 10692045 39 12679457603632285699 11135609 127 12252478781820522350 11456790 92 10447933862679951406 11524674 6 14908177569366649069 12166972 35 18343303673574102649 12236239 1 17704073959078668408 12516196 113 18343581845652059497 12596602 18 17274819160190383691 12623949 98 18198350563454627878 12730499 353 18408039598966748122 13533116 47 18343301470250072232 13540713 5 14977955952498256313 1361 2 18334296478951321618 13668630 136 18113337531734036059 13685833 64 18407762534515418035 13782708 43 18263919956155699138 13968360 50 14273729646812604872 14251764 18 17918275363766450671 14294032 229 14635975752716511806 14347424 109 8574427605016889118 15183329 4 18411415112111657243 15198563 99 17822568301234247437 15348495 7 12535046664308984959 15352257 5 18273214196939209463 15419008 145 9295025539433503382 15728490 51 18340205288466789326 15849732 13 17967814972600069919 17134984 74 18259700107716796747 18335252 98 18341896290537762626 18365409 1 18265058118711637254 20281389 69 9439409029852449523 20715895 44 11530486610171087882 21150785 3 17530683221297771847 21267235 1 17489873713688703016 21774942 28 12252170845254973223 21781051 124 16128104446214905572 22224240 67 18409726292479181370 22956985 138 16126151541812386614 23516275 137 17702408202752088527 23522609 53 17630632161216151753 23559900 14 18335983172179282352 23576562 1 14274606022162939979 24771293 8 17312828169457027628 3004659 81 16443069412776991221 3009799 131 15719391741416345076 3178227 256 15626223537173348714 34797466 226 18333736831923073268 3633792 109 18260545607052922717 4325135 7 18409451397487333236 4340502 62 18342734135625574122 465052 167 17346878940482364876 5385378 56 13830141559000537260 54039377 194 17631738146024131422 57724786 102 12030917254648724882 59755656 215 17385438812920381218 59755656 520 12751232589102199189 > 537.29 21.42 2.13 1.6 22.12 1 -0.49 6.93 -1.43 -2.71 -0.36 1.16 -0.63 0.48 > 1087.811 > 316.8 > 2 5 10 $$$$