16758082 -OEChem-04182415473D 50 53 0 1 0 0 0 0 0999 V2000 2.2238 -0.8818 -0.5741 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0439 0.2050 0.8298 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6674 3.0758 1.8192 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 2.1935 -2.5977 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6121 -3.6491 -2.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1288 0.6115 2.8189 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 -5.8192 -0.4106 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8654 1.7877 -2.7882 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4230 2.7955 1.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1519 2.8289 -1.6227 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0554 -0.3732 1.5348 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7418 -1.4324 0.6622 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0591 0.7232 1.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8931 1.0969 0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9348 0.2838 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8238 -2.6052 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6606 2.2692 0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6995 0.6595 -1.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0158 -2.5936 -0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7873 -3.6944 1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 2.6357 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4507 1.8333 -1.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0676 0.6562 1.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8286 -3.6714 -1.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0572 -4.7721 0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -4.7605 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1424 1.2298 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2931 1.7521 1.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0028 1.2439 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0137 1.7803 -1.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3042 2.2886 0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1644 2.3026 -0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7022 -0.8499 2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6212 -1.8298 1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7359 0.3606 2.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5326 1.6074 2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7110 0.0288 -2.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0297 -1.7451 -1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 -3.7140 2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0272 3.5472 -0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0761 -5.6140 1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2522 3.8353 1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0951 1.5238 -3.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4083 1.7437 2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1181 0.8443 -1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4563 -2.8184 -2.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5769 -6.4775 0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0099 1.3859 -3.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3448 2.7010 2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8812 2.7528 -2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 23 1 0 0 0 0 3 17 1 0 0 0 0 3 42 1 0 0 0 0 4 22 1 0 0 0 0 4 43 1 0 0 0 0 5 24 1 0 0 0 0 5 46 1 0 0 0 0 6 23 2 0 0 0 0 7 26 1 0 0 0 0 7 47 1 0 0 0 0 8 30 1 0 0 0 0 8 48 1 0 0 0 0 9 31 1 0 0 0 0 9 49 1 0 0 0 0 10 32 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 19 24 1 0 0 0 0 19 38 1 0 0 0 0 20 25 2 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 31 1 0 0 0 0 28 44 1 0 0 0 0 29 30 2 0 0 0 0 29 45 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 M END > 16758082 > 0.8 > 1 33 149 84 143 174 97 22 62 50 99 124 72 100 38 168 172 78 82 106 176 160 32 26 57 59 40 95 94 10 139 141 114 140 119 104 21 69 175 108 7 29 80 157 120 64 146 148 8 144 129 165 122 103 158 101 55 131 81 24 132 138 167 128 11 147 76 60 156 2 15 127 52 51 164 145 116 107 19 173 109 153 83 91 13 113 102 44 77 88 135 152 41 130 134 42 154 86 68 39 110 9 150 25 14 159 49 155 79 96 169 53 87 37 46 92 171 115 98 61 89 93 34 58 161 31 74 70 163 16 151 43 35 85 142 121 118 90 5 126 20 30 45 170 162 117 23 105 56 6 17 28 36 73 111 54 125 112 48 63 12 166 137 27 47 71 123 75 133 18 67 3 136 4 65 66 > 46 1 -0.36 10 -0.53 11 0.28 12 0.42 13 0.14 14 -0.14 15 0.08 16 -0.14 17 0.08 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 0.08 23 0.63 24 0.08 25 -0.15 26 0.08 27 0.09 28 -0.15 29 -0.15 3 -0.53 30 0.08 31 0.08 32 0.08 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.45 43 0.45 44 0.15 45 0.15 46 0.45 47 0.45 48 0.45 49 0.45 5 -0.53 50 0.45 6 -0.57 7 -0.53 8 -0.53 9 -0.53 > 4.8 > 13 1 1 acceptor 1 10 donor 1 3 donor 1 4 donor 1 5 donor 1 6 acceptor 1 7 donor 1 8 donor 1 9 donor 6 1 11 12 13 14 15 rings 6 14 15 17 18 21 22 rings 6 16 19 20 24 25 26 rings 6 27 28 29 30 31 32 rings > 32 > 1 > 1 > 0 > 0 > 0 > 1 > 998 > 00FFB54200000001 > 91.3592 > 66.019 > 11991303 11 18264508319551904310 12160290 23 18198908208869958186 12741549 16 17189249938236544451 12788726 201 17977648024935132010 12977781 61 16988267790556774366 13681431 1 17544484054863229090 13911987 19 17688630106959755070 151778 21 18266740173664002493 15484559 13 18200594696271290621 17357779 13 17409935060515447570 17974551 9 10895662462137593430 1813 80 17189550092337033882 19319366 153 18129081356721314045 21120745 212 17543934737004266669 21285901 2 17410502408699755902 21304303 282 18193533774648099418 21641784 216 17328607509724041844 22182313 1 17344076436237199496 238 59 18268998583094454026 26353 1 17260469691581373974 27425 322 18131346436321684301 3388396 114 16531199943011470468 376196 1 17968102971189232169 437795 70 17627217194301740775 44802255 64 17103183196620480030 46194498 28 17826796932569812541 469060 322 17755026628636241115 5080951 261 17844251937733418442 5252454 2 18335426781020807796 59025328 239 16826667871589993023 6677587 24 16670989282659294621 9658208 31 18270408303436774616 > 599.85 8.93 6.92 2.32 1.24 12.78 -0.38 -15.07 -3.38 3.36 -1.09 -0.04 -1.09 -0.78 > 1333.967 > 316.9 > 2 5 10 $$$$