50899467 -OEChem-04262419353D 44 47 0 0 0 0 0 0 0999 V2000 1.2200 3.3180 -0.7247 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8794 3.9583 0.5260 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1389 3.0108 1.4207 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0435 -1.4955 1.3938 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9512 0.4555 -0.0102 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7389 -0.6262 -0.1353 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4988 0.8824 -1.1796 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5400 -0.0381 -0.3751 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1078 -3.1554 0.2645 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6382 1.6183 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9694 -0.1206 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5795 0.3170 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9676 1.2730 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1241 -0.9765 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9876 2.9331 0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1075 -0.4876 0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1559 0.9749 -1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1322 0.0913 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4893 -0.6080 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3363 -0.5018 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0626 -2.2993 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4007 -0.7938 0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4344 -1.3524 -0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8157 -0.7059 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2696 -2.6583 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7727 -0.9133 1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2159 -0.4125 -1.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1300 -0.8273 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5731 -0.3264 -1.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5301 -0.5339 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8048 1.9440 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4194 -1.0234 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3149 1.5752 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9510 -1.2473 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 0.5223 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1537 -2.7401 0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9328 0.5411 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3887 -1.0050 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0951 -3.3617 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4832 -1.1378 2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5107 -0.2814 -2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8753 -0.9880 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8857 -0.1068 -2.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5869 -0.4688 -0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 15 1 0 0 0 0 4 22 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 11 2 0 0 0 0 7 17 1 0 0 0 0 7 18 2 0 0 0 0 8 18 1 0 0 0 0 8 22 1 0 0 0 0 8 37 1 0 0 0 0 9 21 1 0 0 0 0 9 25 2 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 31 1 0 0 0 0 14 20 1 0 0 0 0 14 21 2 0 0 0 0 16 19 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 19 34 1 0 0 0 0 20 23 2 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 39 1 0 0 0 0 26 28 1 0 0 0 0 26 40 1 0 0 0 0 27 29 2 0 0 0 0 27 41 1 0 0 0 0 28 30 2 0 0 0 0 28 42 1 0 0 0 0 29 30 1 0 0 0 0 29 43 1 0 0 0 0 30 44 1 0 0 0 0 M END > 50899467 > 0.8 > 2 3 12 6 7 9 8 5 1 4 11 10 > 44 1 -0.34 10 -0.33 11 0.23 12 -0.02 13 -0.15 14 0.05 15 1.2 16 -0.15 17 0.16 18 0.43 19 -0.15 2 -0.34 20 -0.15 21 0.16 22 0.54 23 -0.15 24 0.09 25 0.16 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 0.59 6 -0.71 7 -0.62 8 -0.55 9 -0.62 > 6 > 8 1 4 acceptor 1 6 acceptor 1 8 donor 1 9 acceptor 5 5 6 10 11 13 rings 6 24 26 27 28 29 30 rings 6 7 12 16 17 18 19 rings 6 9 14 20 21 23 25 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0308AA0B00000002 > 99.0668 > 40.598 > 10411042 1 18339924802113070336 11297750 10 18337099095473779684 11456790 92 17918005984019046331 117089 54 18051980212965032622 12166972 35 18131350816955679233 12516196 113 18412262814407466138 12539745 222 17273700863024456170 12592606 108 18342455954746958767 12645989 146 18412823608223767901 13008946 282 17560228249814619960 13150687 139 11746937547774252128 13248334 5 18268147750833817344 13533116 47 18412262877967072240 13673619 4 18260829280425102812 13685833 64 18410013221848372242 13782708 43 18261106383515430791 14068700 675 18059858337666448144 14170010 4 18340766030996878936 14400156 413 18336539521074782436 15183329 4 18186800253870721915 15198563 99 16805883974735356270 15419008 47 17894906326545244541 16090146 7 15792028722453004731 19301679 30 17986679164997009630 20105231 36 17022628576886076971 20501277 279 18272364322755752704 21049683 271 18334301976831746996 21130935 74 18266463286356007387 21150785 3 15140682475170939239 21267235 1 18412548682935163150 21315759 40 17561081432578049943 21315763 28 18341894117722180275 21344244 78 17203608173300325864 21365058 113 17822016418810102388 221357 26 18333730204571900292 22224240 67 10375866372683535581 23522609 53 18122377672934925756 23559900 14 18188491392879794225 23569943 247 18336260133715668523 249057 25 17632307795651403985 249057 3 18412825815209846815 3004659 81 16298387989525000591 3178227 256 18411704287479445607 4073 2 18042971067398139987 4112364 45 13686000043508315202 437815 12 18409451362621173040 439807 62 18040436556153281394 46194498 28 17676206905613223036 5219985 9 18272370850172099104 54039377 194 18340208480471795158 5758199 1 10737289047463059087 58902169 19 18060129986554245773 59682541 35 11887666300050120159 59755656 215 17603863382311588899 9962374 69 18342447188486423855 > 564.79 24.29 3 1.1 25.11 2.56 0.05 -18.77 3.16 -6.85 -0.62 1.5 0.06 1.04 > 1256.473 > 301.6 > 2 5 10 $$$$