72678402 -OEChem-04242403233D 68 72 0 1 0 0 0 0 0999 V2000 1.9381 3.9731 1.8056 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1609 2.3529 0.0794 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0552 -1.9776 -0.9948 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3784 -2.7211 0.4207 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 1.9976 0.6129 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7048 1.3849 0.1522 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8780 4.5701 -1.1133 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4254 -0.4947 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0799 -0.9243 -0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4972 -1.6825 1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9489 -4.2661 -0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 0.7121 1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0087 -0.0494 0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4485 -1.5908 -0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8980 -2.2958 1.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6833 -3.3719 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8396 -5.4678 -0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3605 -5.6492 -0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3692 1.2867 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4846 2.4679 0.6527 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1849 -0.7867 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2280 0.1377 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7948 3.1580 1.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9829 2.7191 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4751 -2.1451 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5365 -0.2296 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6316 4.0161 -0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7784 -2.5271 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7942 -1.5819 -0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7687 6.0205 -1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2927 3.9260 -2.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0520 -0.9610 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4226 -1.6337 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1813 -0.0630 -1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1661 -1.3674 2.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1901 -2.4804 1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0490 -3.7266 -1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2832 0.5272 1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9072 0.8474 2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1892 -0.8510 -0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7652 -1.9307 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8298 -3.1648 2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5957 -1.5904 2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7119 -3.9859 1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4944 -2.6400 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4921 -5.7211 -1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2485 -5.6912 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7792 -5.9943 0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0204 -6.0208 -1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6579 3.1728 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2277 2.2490 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9853 2.4417 2.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 3.8076 2.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7013 -2.9049 -0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2792 0.5552 -0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9123 3.8542 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1792 4.6683 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9896 -3.5761 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1152 4.4067 2.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9970 6.2780 -2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7242 6.4355 -1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5289 6.5205 -0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4024 2.8411 -2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2727 4.3066 -2.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5823 4.1209 -3.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9930 -1.4527 -1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2120 -0.4733 -0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8304 -0.2427 -1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 59 1 0 0 0 0 2 24 2 0 0 0 0 3 29 1 0 0 0 0 3 32 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 12 1 0 0 0 0 5 20 1 0 0 0 0 5 24 1 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 6 51 1 0 0 0 0 7 27 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 15 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 19 2 0 0 0 0 13 21 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 25 54 1 0 0 0 0 26 29 2 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 M END > 72678402 > 1 > 1 40 54 36 61 18 44 45 14 15 60 50 19 32 25 42 58 9 29 63 20 11 12 22 52 59 17 56 43 35 34 53 8 27 62 5 41 31 23 49 38 57 7 2 24 51 48 26 13 4 37 10 46 28 30 21 3 16 33 47 55 6 39 > 39 1 -0.68 11 -0.19 12 0.3 13 -0.18 14 0.27 15 0.27 16 0.37 17 -0.2 18 -0.2 19 -0.33 2 -0.57 20 0.48 22 -0.15 23 0.28 24 0.57 25 -0.15 26 -0.15 27 0.33 28 -0.15 29 0.08 3 -0.36 30 0.27 31 0.27 32 0.28 37 0.1 4 -0.81 46 0.1 47 0.1 48 0.1 49 0.1 5 -0.66 51 0.27 54 0.15 55 0.15 58 0.15 59 0.4 6 0.03 7 -0.81 8 0.18 > 9.2 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 6 donor 1 7 cation 5 6 13 19 21 22 rings 6 21 22 25 26 28 29 rings 6 4 8 9 10 14 15 rings 6 5 8 12 13 19 20 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0454FC0200000001 > 90.3718 > 61.072 > 10258939 38 18121763174878204176 10290309 65 18050580533844507539 10411042 1 18271251637630186582 11045515 52 18338804523385027515 11093857 51 17256783621857041283 11135609 149 17982991638767171183 11297750 10 18341047523058416152 11386260 185 17978489152412192951 11763715 3 18118706506166303158 12107183 9 18057908968529500395 12160290 23 17832749769884474626 12293681 160 17768239120908064144 12403259 226 18270121343649397482 12788726 201 18261391113856046675 13140716 1 18272382949311198184 13540713 4 18201429295202459768 13690498 29 18194711261586911558 13911987 19 17978231551971672132 140371 6 17615128119603606641 15219462 58 13856493756564163641 15775530 1 18340757247456858976 15878777 1 14501257103086902307 17539 30 18408888429563031091 19319366 153 17548117945235748077 19427546 20 18337401452791512446 20028762 73 17042592125152642118 20739085 24 17619342547135068081 20775438 99 17910068634894371165 21049683 271 17981334696613950940 21344244 181 17838061403215908487 23559900 14 17477199896459011115 24771750 20 16602386745303524575 25019877 29 17974020444402536445 255183 451 18054513774985078471 3103668 31 18334572439548805215 3380486 145 18267047074615192584 3383291 50 17837215870427359530 3388396 114 17611782232790737388 394222 165 17174337876203625616 4017518 198 17475225800514597906 4409770 3 18337677395454687003 46194498 28 17398657387325273079 5223283 242 18194392511079967695 5309563 4 18270969067252394150 70251023 43 18268996573293132258 7970288 3 18200321034431870598 > 621.01 10.13 9.04 1.55 9.45 8.98 0.19 -16.67 -4.63 -13.15 -4.05 -0.34 1.36 3.03 > 1325.694 > 345.2 > 2 5 10 $$$$