60186698 -OEChem-04242417083D 74 79 0 1 0 0 0 0 0999 V2000 -2.7622 -3.2755 2.0753 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8454 2.1560 0.6176 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1223 -5.2418 -0.9168 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9305 2.0886 -0.8531 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1099 1.5300 -0.3034 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8219 0.1086 0.9879 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1138 -3.1529 0.3363 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9789 0.2177 0.0264 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0865 1.0137 -1.7197 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5803 0.4399 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8664 1.1830 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6946 1.2748 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6306 0.7683 1.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6907 -1.0982 0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3577 2.9599 -0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 -1.8548 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8230 -1.3860 0.9541 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7847 3.3015 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7660 -1.9461 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0009 4.8208 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8028 2.6054 -0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2277 -3.2391 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2982 -1.9557 2.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4370 5.1858 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2375 2.9740 -0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8901 0.9260 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4461 4.4850 -0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1365 -1.7840 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9923 -4.3637 -0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9115 -2.9010 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3463 -4.1711 -0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1845 0.7489 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7944 1.9195 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0319 0.2269 -1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4842 -6.5167 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4798 2.9756 0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8753 -1.0232 -2.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6480 0.5690 1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 2.0216 1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 2.1528 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5433 0.7228 -1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4943 0.3824 2.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7791 1.8499 1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2162 3.2751 -1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6463 3.5542 0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4644 -1.7551 0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9513 2.9495 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 5.2966 0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7681 5.2319 -0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 2.8841 -1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7015 1.5159 -0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7523 -3.9362 0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1373 -1.3721 2.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5029 -1.9705 3.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5707 6.2711 0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6271 4.9075 1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4741 2.5669 0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9322 2.5105 -1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4638 4.7152 -0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3504 4.8721 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6105 -0.8086 -0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4931 -5.3244 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 -2.7651 -0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8515 -0.7447 -0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0645 -3.6168 2.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2472 -7.2515 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7079 -6.5572 -1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1066 -6.8074 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0584 2.5641 1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3889 3.5172 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7889 3.7085 0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9195 -1.8881 -1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6597 -1.1432 -3.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9101 -1.0399 -2.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 65 1 0 0 0 0 2 26 2 0 0 0 0 3 31 1 0 0 0 0 3 35 1 0 0 0 0 4 9 1 0 0 0 0 4 33 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 6 26 1 0 0 0 0 7 16 1 0 0 0 0 7 22 1 0 0 0 0 7 52 1 0 0 0 0 8 26 1 0 0 0 0 8 32 1 0 0 0 0 8 64 1 0 0 0 0 9 34 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 17 23 1 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 19 22 2 0 0 0 0 19 28 1 0 0 0 0 20 24 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 25 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 29 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 27 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 27 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 30 2 0 0 0 0 28 61 1 0 0 0 0 29 31 2 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 63 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 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 M END > 60186698 > 1 > 1 33 80 42 82 45 79 22 60 8 95 68 93 55 6 12 91 66 31 78 18 13 105 61 75 81 90 97 89 106 92 17 86 94 102 7 59 101 43 10 49 76 29 98 62 85 44 104 73 72 28 70 30 34 9 103 64 56 20 15 25 74 21 99 51 37 71 69 57 58 88 83 100 14 24 46 16 96 11 63 35 27 48 77 87 53 54 32 50 19 4 65 36 40 47 67 84 5 23 52 3 2 38 26 41 39 > 36 1 -0.68 10 0.16 11 0.21 12 0.21 13 0.3 14 -0.16 15 0.27 16 -0.33 17 0.48 2 -0.57 22 -0.15 23 0.28 26 0.69 28 -0.15 29 -0.15 3 -0.36 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 -0.02 5 -0.69 52 0.27 6 -0.66 61 0.15 62 0.15 63 0.15 64 0.37 65 0.4 7 0.03 8 -0.49 9 -0.41 > 9.4 > 15 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 donor 1 9 acceptor 4 5 10 11 12 rings 5 4 9 32 33 34 rings 5 7 14 16 19 22 rings 6 18 20 21 24 25 27 rings 6 19 22 28 29 30 31 rings 6 6 10 13 14 16 17 rings > 37 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0396604A00000001 > 91.3263 > 76.308 > 10290309 65 18123485022961893512 10305334 12 17459730705033634408 10675989 125 18410578357919373240 11062273 19 18410578375504858996 11297010 23 18410287030250710956 11763715 3 16916229845187026954 12788726 201 17036704249302468610 13540713 4 18115041770029741875 14068700 675 17770773520805194523 14117953 113 18411702068204745524 15021287 119 17981619161120314177 15064981 113 17979932814999546580 15082195 135 18412543189023489274 15198563 99 17403182495852638366 15320295 44 18343576318862547821 15324884 4 17677919905847589467 15400415 2 18196100069548571704 15439362 3 18409167680016058541 15705408 1 18266755575664939188 15950262 2 15505230048570760382 16664035 7 17905888073334116446 19053607 189 18338782486346208305 19304671 126 17753019767362059701 20554085 129 18129647734112139472 20775438 99 18337934767365895239 21033648 144 17968928807833339573 21987440 362 18262522627807033852 23522609 53 17702962348723543281 23559900 14 18337393729960656131 24771293 8 18198895912737129898 25025965 108 16480834206588700788 255183 313 17333402458489871242 3103668 31 17474382955641314166 4015057 19 18191882123114795795 4017518 198 18338241591534570596 4403749 210 17977102684828087976 4409770 3 17904200682875600619 44802255 64 17977113675728058468 4516262 110 18410003369552754709 46194498 28 18262789667256192301 5171179 24 18119243961231018756 563151 97 18196083567671628566 57527295 17 17917712427083313497 6058803 2 18058735693793429465 6898599 12 17759245485376431948 9981440 41 18264494073018757425 > 713.06 15.69 8.76 1.48 15.24 8.41 0.14 -20.03 -7.72 -18.84 -1.65 2.32 0.57 1.5 > 1545.173 > 392.7 > 2 5 10 $$$$