49791061 -OEChem-04182421233D 42 44 0 1 0 0 0 0 0999 V2000 5.5596 -3.7276 -0.9887 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8118 1.4235 -2.6510 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1157 0.5268 0.8736 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 3.3655 1.5118 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5835 1.4249 -0.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3457 0.7228 -1.3367 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5212 -0.0116 -0.9162 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7950 2.2116 0.7602 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0664 1.0162 1.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6864 -0.1628 1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8600 1.8543 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8773 -1.1548 0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0749 -0.2736 0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1682 1.9184 -1.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0588 1.1695 -1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4567 -2.2577 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6544 -1.3763 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8453 -2.3684 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3197 0.4193 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7156 -0.4018 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8191 -0.8044 -1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7901 -0.3842 1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9971 -1.1891 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9679 -0.7690 1.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0715 -1.1714 1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 2.5155 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1314 0.7053 2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7198 1.3447 2.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2452 4.1805 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9350 3.6016 2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7943 -1.0905 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7161 0.4939 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0933 2.2211 -2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8138 -3.0238 -0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7377 -1.4489 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6395 0.5917 -2.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5439 -0.0510 -1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7745 -0.8228 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9815 -0.0861 1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8563 -1.5024 -0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0273 -0.7559 2.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9886 -1.4709 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 19 2 0 0 0 0 4 8 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 11 1 0 0 0 0 5 15 2 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 6 36 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 13 17 2 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 16 18 2 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 49791061 > 0.8 > 1 160 43 26 108 138 99 85 16 153 38 137 147 48 63 116 73 143 82 96 104 151 66 32 150 127 142 111 11 45 158 70 115 89 113 49 37 100 135 95 164 29 8 62 54 148 107 132 149 155 20 56 64 136 78 114 74 39 162 167 5 131 75 165 77 166 93 33 109 152 141 133 7 68 128 15 121 117 102 123 140 94 58 76 119 23 103 42 57 110 120 44 10 106 101 97 67 105 13 154 130 36 41 146 60 65 88 21 92 124 22 122 126 139 18 83 145 87 144 12 125 81 91 157 98 84 35 25 159 47 53 19 80 61 72 14 156 86 51 31 69 112 3 90 50 118 40 59 6 134 161 4 24 52 2 17 55 9 71 79 27 129 46 34 28 30 163 > 39 1 -0.18 10 -0.14 11 0.05 12 -0.15 13 -0.15 14 -0.11 15 0.44 16 -0.15 17 -0.15 18 0.18 19 0.69 2 -0.08 20 0.12 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 29 0.36 3 -0.57 30 0.36 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.37 38 0.15 39 0.15 4 -0.99 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.49 7 -0.55 8 0.45 9 0.14 > 7 > 8 1 3 acceptor 1 4 cation 1 4 donor 1 6 donor 1 7 donor 5 2 5 11 14 15 rings 6 10 12 13 16 17 18 rings 6 20 21 22 23 24 25 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 02F7C05500000001 > 54.4497 > 40.64 > 10076449 9 18342463591757986766 10316853 100 18186523228179962851 10666366 153 17530676612161118975 10692045 39 14764353687141630846 10904742 38 11243982536333027246 10981352 41 17968659449428810795 11399939 17 17846212327857805934 11954058 11 18412547600186647382 11961588 58 12540706937157279736 12522641 68 16016671317651138172 12623949 98 18058455305491112686 12633257 1 14548436038933109928 12661589 4 17532671211409802779 12778500 126 17632581534721841563 13402501 40 18186239515403789730 13464513 79 18113332008057615416 13533116 47 18341332274989554937 13673619 4 18335983078164274548 13685833 64 18260828198045663210 13911852 28 18270677541930293958 14123256 34 18187090520313301263 14211702 104 17897449621885024107 14251740 57 18261115209578252611 14251757 52 8286214859674454319 14251764 30 18269838610580085126 14341114 176 18060697277970633386 15183329 4 14129054812409736239 15684393 108 11242255216951099665 17492 54 15141258593942229438 1813 80 17749105561173561868 193927 3 18040716957039521221 20397935 70 18335700585190721707 20505436 4 16986583411530852460 20578428 11 16081943679151535036 21150785 3 11674881109124393059 21682296 61 18408042888653688555 23016692 55 16805601460719202989 23559900 14 17240488056653954949 239999 70 17313381287692003488 25122255 55 17894634781748829179 2838139 119 9223230732610423482 3004659 81 16298381396818928573 3459 39 13901900090455240269 3680242 22 17846785143640547593 3737641 26 18055072060920254350 3886686 26 16981829882954671099 393628 179 11747807334376530310 46194498 28 17894909646491387636 543368 44 8646766695443047423 563151 74 17986943253587196032 58260988 114 17483404020004989170 6823239 73 17023184963143012745 86090 222 18187081749963943706 960060 61 13695861537179841101 > 494.41 17.75 3.15 1.89 27.04 0.49 -0.41 16.06 3.7 -6.38 -0.5 -0.13 -0.92 1.81 > 1035.691 > 281.3 > 2 5 10 $$$$