60191862 -OEChem-04252422263D 60 63 0 1 0 0 0 0 0999 V2000 1.6821 3.7144 -1.1195 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0409 0.0925 1.3868 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6963 0.9875 0.6769 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0753 -1.1769 -1.8089 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8762 4.1017 0.8416 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4086 -0.8103 -0.6720 N 0 0 1 0 0 0 0 0 0 0 0 0 3.7582 0.0496 -0.1979 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2857 1.4610 -0.0264 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9790 0.7840 -1.5569 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7618 -0.7084 -1.2387 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9048 1.4896 -0.7280 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2493 0.4953 -0.8245 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4126 1.0978 -1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8519 -0.9918 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5532 2.8710 -1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -1.9008 -1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2126 0.6523 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9940 -2.0526 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8688 0.0806 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5127 -2.3136 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1194 -2.1039 1.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0202 -1.1124 1.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8169 -1.9319 -0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3686 1.7535 0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2664 -3.0862 0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8749 -2.3226 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3244 -3.4769 1.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0831 2.9951 1.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6287 -3.0953 1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4375 -0.8325 -2.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5993 5.2905 1.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8186 0.9862 -2.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9151 -1.3002 -2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2453 1.5960 0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7481 0.5821 -1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0983 1.0020 -1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5615 2.0808 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2722 3.3127 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2726 2.8351 -2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 -2.7901 -1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6788 -1.6688 -2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2940 -2.8792 0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2172 -2.9745 2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3257 1.8805 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8677 -1.1448 2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4335 4.5884 -1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5378 0.8915 1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2590 1.9071 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2556 -3.3907 1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9125 -2.0639 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1325 -4.0780 2.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1867 2.8423 2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9325 3.1991 2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4516 -3.3998 1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0491 -1.7202 -2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8490 -0.2099 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4569 -0.2274 -2.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4526 6.1048 0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6845 5.1748 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4396 5.5456 2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 46 1 0 0 0 0 2 17 2 0 0 0 0 3 19 2 0 0 0 0 4 23 1 0 0 0 0 4 30 1 0 0 0 0 5 28 1 0 0 0 0 5 31 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 8 17 1 0 0 0 0 8 24 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 18 2 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 25 2 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 45 1 0 0 0 0 23 26 2 0 0 0 0 24 28 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 29 1 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 M END > 60191862 > 1 > 1 8 66 45 51 63 47 32 42 55 49 61 30 37 69 13 36 68 46 25 52 48 64 15 38 19 2 33 24 17 62 20 39 50 67 57 18 58 28 23 29 40 35 56 59 60 34 3 43 22 12 10 65 16 31 14 4 44 21 26 53 7 11 5 6 9 54 27 41 > 38 1 -0.68 10 0.41 12 0.33 13 0.3 14 -0.03 15 0.28 16 0.41 17 0.57 18 -0.15 19 0.62 2 -0.57 20 -0.14 21 -0.15 22 -0.14 23 0.08 24 0.3 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 -0.15 3 -0.57 30 0.28 31 0.28 4 -0.36 42 0.15 43 0.15 44 0.37 45 0.15 46 0.4 49 0.15 5 -0.56 50 0.15 51 0.15 54 0.15 6 -0.81 7 -0.47 8 -0.73 > 9.8 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 donor 5 6 9 10 11 12 rings 5 7 9 10 13 14 rings 6 20 23 25 26 27 29 rings 6 7 14 18 19 21 22 rings > 31 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 0396747600000001 > 90.0962 > 61.369 > 10006869 2 18055366987523162477 10074138 170 18265032662107703328 11115154 58 17986080073199215725 12160290 23 17915485859838520953 12293681 160 17183099231356724773 12422481 6 17395021941604796896 12553582 1 18260275114191543590 12633257 1 18194951947480264338 12788726 201 18339656636469785787 13140716 1 18122352538326438119 13583140 156 17971183974489980567 13965767 371 17977107860030960360 14028597 1 18334008364314446235 140371 6 18409451418261017614 14178342 30 18411428297407515500 14705955 166 17912889929959554576 15420108 30 17478604616988977829 17349148 13 18412257371882289535 17980427 23 18273210915230520965 19246450 95 17326033067893420008 21033648 29 17632576059192751530 21304303 282 18196076769239623333 21421861 104 18046928222520501250 23419403 2 17767076038972896029 23558518 356 18339088085937416159 23559900 14 18116419535181551774 376196 1 17412748311238650069 392239 28 17979623856689911162 460360 51 18040723558109031886 4616759 239 18117822508198348864 58807428 26 17904486194699673592 7226269 152 18412535514507463223 79837 15 18194414298931354937 > 593.68 9.28 5.44 1.86 8.21 5.71 -0.07 -1.73 2.74 -6.77 2.83 -0.72 0.21 -2.54 > 1273.789 > 330.3 > 2 5 10 $$$$