60185224 -OEChem-04232402583D 72 77 0 1 0 0 0 0 0999 V2000 6.3502 4.4421 -0.5803 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7583 -3.2902 2.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8533 2.1486 0.6286 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1395 -5.2211 -0.9263 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9343 2.0774 -0.8532 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1062 1.5417 -0.2824 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8249 0.1023 0.9909 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1058 -3.1509 0.3266 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9796 0.2103 0.0241 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0849 1.0066 -1.7260 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5772 0.4421 0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6924 1.2842 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8599 1.1866 1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6371 0.7624 1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6926 -1.0945 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4447 -1.8550 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3501 2.9727 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8217 -1.3921 0.9492 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7711 -1.9374 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7737 3.3158 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2368 -3.2316 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2988 -1.9702 2.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0222 4.8270 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8043 2.5815 -0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8943 0.9190 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1421 -1.7698 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4801 5.1465 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2185 3.0270 -0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0055 -4.3522 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9212 -2.8829 -0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3597 -4.1543 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1854 0.7408 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7997 1.9078 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0286 0.2216 -1.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5053 -6.4975 -0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4906 2.9596 0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8665 -1.0239 -2.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5451 0.7368 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0305 2.1605 -0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6731 2.0212 1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 0.5725 1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7889 1.8431 1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5023 0.3716 2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2123 3.2894 -1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6364 3.5655 0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4599 -1.7588 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9222 3.0052 1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 -3.9361 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1405 -1.3912 2.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5054 -1.9868 3.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3674 5.3556 0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7858 5.1882 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6159 2.8073 -1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7317 1.4960 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6131 -0.7934 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6626 6.2173 0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7332 4.8964 1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4893 2.7265 0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9361 2.5617 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5092 -5.3142 -0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9773 -2.7428 -0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8488 -0.7502 -0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0619 -3.6369 2.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1259 -6.7944 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7311 -6.5362 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2711 -7.2286 -1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8006 3.6966 0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4020 3.4971 1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0706 2.5443 1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9105 -1.8925 -1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6483 -1.1419 -3.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8997 -1.0354 -2.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 22 1 0 0 0 0 2 63 1 0 0 0 0 3 25 2 0 0 0 0 4 31 1 0 0 0 0 4 35 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 25 1 0 0 0 0 8 16 1 0 0 0 0 8 21 1 0 0 0 0 8 48 1 0 0 0 0 9 25 1 0 0 0 0 9 32 1 0 0 0 0 9 62 1 0 0 0 0 10 34 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 22 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 26 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 21 29 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 27 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 28 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 26 30 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 58 1 0 0 0 0 28 59 1 0 0 0 0 29 31 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 M END > 60185224 > 1 > 1 6 66 74 23 11 65 50 37 25 30 61 90 62 82 106 71 17 49 101 34 63 75 83 70 91 69 58 31 32 20 73 42 41 76 72 77 4 51 7 24 99 53 8 40 18 45 19 87 100 92 15 10 12 68 59 35 85 27 64 95 16 46 33 94 89 39 105 93 104 22 79 29 36 38 102 98 57 9 78 13 67 21 5 80 81 55 44 84 48 88 103 97 26 28 43 86 56 2 60 96 54 47 52 3 14 > 39 1 -0.56 10 -0.41 11 0.16 12 0.21 13 0.21 14 0.3 15 -0.16 16 -0.33 17 0.27 18 0.48 2 -0.68 21 -0.15 22 0.28 25 0.69 26 -0.15 27 0.28 28 0.28 29 -0.15 3 -0.57 30 -0.15 31 0.08 32 0.06 33 -0.04 34 0.11 35 0.28 36 0.18 37 0.18 4 -0.36 48 0.27 5 -0.02 55 0.15 6 -0.69 60 0.15 61 0.15 62 0.37 63 0.4 7 -0.66 8 0.03 9 -0.49 > 9.4 > 16 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 cation 1 8 cation 1 8 donor 1 9 donor 4 6 11 12 13 rings 5 5 10 32 33 34 rings 5 8 15 16 19 21 rings 6 1 20 23 24 27 28 rings 6 19 21 26 29 30 31 rings 6 7 11 14 15 16 18 rings > 37 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03965A8800000001 > 98.5107 > 81.384 > 10290309 65 18123485022961893520 10305334 12 17460013275342985136 10675989 125 18410578357919366752 11062273 19 18410578375499551772 11297010 23 18410287030255979204 11763715 3 16916229845187046450 12788726 201 17036705348808867106 13540713 4 18115041770035016627 14068700 675 17770775719664861355 14117953 113 18411702068199477260 15021287 119 17981619161120307665 15082195 135 18412542089501324986 15198563 99 17403182495842075870 15320295 44 18271800204075029981 15324884 4 17677919905863335763 15400415 2 18196100069543303464 15439362 3 18409167680021339777 15705408 1 18266755575675475692 15950262 2 15505230048570747382 167882 2 18410858745915358378 19053607 189 18338782490646450353 19304671 126 17752738296685526141 20554085 129 18129929209083575392 20775438 99 18337654387568895839 21033648 144 17968928807843882581 23522609 53 17702962348739374025 23559900 14 18337675204900463011 24771293 8 18198895912737129906 25025965 108 16480834206588694292 255183 313 17333402458474046986 3103668 31 17474384055142398934 4015057 19 18191881023608442771 4017518 198 18338523066516556004 4403749 210 17977101589616695784 4409770 3 17904200682891444371 44802255 64 17977113675722783724 4516262 110 18410003369558035941 46194498 28 18263070042731831165 5171179 24 18119243961231005764 563151 97 18196083571961314614 57527295 17 17917712427083294025 6898599 12 17759245485360620708 9981440 41 18264494073034562209 > 707.19 15.47 8.64 1.48 17.3 6.36 0.14 -17.26 -7.82 -19.86 -1.65 2.31 0.66 1.29 > 1535.667 > 389 > 2 5 10 $$$$