60193870 -OEChem-04162407523D 66 71 0 1 0 0 0 0 0999 V2000 4.8824 -1.8006 2.3421 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3053 -1.7316 2.2148 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0076 0.8803 -2.8362 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8069 5.8432 0.7185 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9133 -1.3211 0.4351 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.6243 -0.7433 N 0 0 1 0 0 0 0 0 0 0 0 0 2.0665 2.1125 -0.5975 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9756 -2.6617 -0.0936 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0513 -0.8916 -0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4902 -1.0451 -0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 -1.3510 1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 -1.8665 -1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 0.5646 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8253 -0.2587 -1.1042 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8215 0.7727 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0877 1.8048 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1373 -1.5003 1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2946 -1.3849 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9203 2.7664 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6919 -1.9679 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1097 -0.1861 -2.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5003 -0.8135 0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6085 -2.7526 -0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3600 2.2332 0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7403 -0.7645 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8482 -2.6985 -1.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0510 -2.1289 -0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7094 4.1287 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1693 -2.1869 0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5824 3.5927 0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5623 4.5247 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4013 -2.3071 1.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2548 -2.7296 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2777 6.7490 0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6557 -1.8942 -1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9366 -0.1495 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4572 -0.6522 1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2929 -2.3558 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6782 -2.9085 -0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 -1.7821 -2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7658 -0.0263 -0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0537 -0.6831 -0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9536 2.5612 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 -2.9196 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3134 -1.2147 1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2034 -0.0272 -3.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6018 -1.1017 -2.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2728 0.1947 1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7324 -1.4218 1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7663 -3.4905 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7572 -3.1156 -1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1725 1.5279 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5998 -0.4173 0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5841 -0.0335 -0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6384 -2.0794 -2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0840 -3.7044 -1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9025 -2.0417 -1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3489 -2.8238 0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5433 4.8039 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5668 3.9165 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1845 0.9098 -3.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2986 -2.2724 2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0564 -3.0999 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0929 7.7513 0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 6.7718 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1029 6.5421 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 32 1 0 0 0 0 2 17 2 0 0 0 0 3 21 1 0 0 0 0 3 61 1 0 0 0 0 4 31 1 0 0 0 0 4 34 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 7 43 1 0 0 0 0 8 29 2 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 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 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 14 41 1 0 0 0 0 16 19 2 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 42 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 26 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 30 2 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 31 2 0 0 0 0 28 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 M END > 60193870 > 1 > 1 44 12 36 37 28 33 20 29 18 32 6 27 39 43 41 14 38 24 40 7 35 13 16 25 21 30 42 10 34 8 22 31 11 17 23 26 3 2 9 15 5 19 4 > 35 1 -0.08 10 0.22 11 0.22 12 0.27 13 -0.16 14 0.45 15 -0.33 17 0.57 18 0.06 19 -0.15 2 -0.57 20 0.45 21 0.28 24 -0.15 28 -0.15 29 0.2 3 -0.68 30 -0.15 31 0.08 32 -0.11 33 0.08 34 0.28 4 -0.36 43 0.27 5 -0.51 52 0.15 59 0.15 6 -0.81 60 0.15 61 0.4 62 0.15 63 0.15 7 0.03 8 -0.57 9 0.16 > 8.4 > 14 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 acceptor 4 5 9 10 11 rings 5 1 8 29 32 33 rings 5 7 13 15 16 19 rings 6 16 19 24 28 30 31 rings 6 18 22 23 25 26 27 rings 6 6 9 12 13 14 15 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967C4E00000001 > 77.2911 > 71.228 > 10006869 2 18413387661799498948 10411042 1 18411416202621718079 10675989 125 18046928231395987476 11136131 41 17979344588789151713 11456790 92 18188220823631884579 11578080 2 17201076976941999242 11720765 8 18339352076418834297 12166972 35 17894627041674696230 12293681 160 17614887245085153380 12293681 4 18195236720817837053 12516196 113 18409161104189325410 12788726 201 18264509311435784642 13140716 1 18338520742111060192 13540713 5 17970371234398117868 13636023 51 17313953050918661007 13692114 37 17331390975091353349 13757389 114 17689172119036674900 13782708 43 17677339441329622539 14028597 1 17750515061918279603 14068700 675 18334006164842732330 14150022 121 18201147751284376072 14400156 260 18267045919432747001 14400156 266 18115879508196882710 14705955 166 18197200478744716794 15392192 104 9871472063253872447 16992752 21 18411143511655000918 17980427 26 17764292243045505253 18365409 1 17904759986302236589 18393751 57 18195217093424488970 19301679 30 18266457598902260458 19319366 153 17900277587012649926 20642791 13 18191305971022860530 21304303 172 18339360747329674298 21304303 94 8286209387569017138 2132832 1 18186807937556392118 21344244 181 8502378896854502608 21344244 78 18337378410044250906 23559900 14 17240766237074849015 23845131 108 17330546549755585448 23929065 36 18195233434772106152 24771293 8 17916319397000456488 25147074 1 18042141877186154446 345986 75 17969765424286100650 376196 1 17048525631014437084 3882209 13 18339348713100557065 4015057 19 18335419127784933371 4058900 60 17615978046171202997 57527295 17 18116443724590765939 6004065 56 18337383954546992715 6058803 2 17841714312363035647 6086070 43 18411693327466393575 653340 110 18123749751449725362 6697151 62 18264467629464563815 9658208 31 17477214829996079614 9896288 288 18050557457565728690 > 666.02 13.64 7.07 1.79 8.55 17.73 0.47 -21.46 -1.76 -0.19 -2.03 -2.06 -0.79 -2.63 > 1440.235 > 370.9 > 2 5 10 $$$$