60194043 -OEChem-04252407283D 81 86 0 1 0 0 0 0 0999 V2000 -0.8903 1.3087 0.9384 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1030 1.1021 -1.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7468 5.0244 -1.6079 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6940 -1.4639 -1.6866 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7837 -1.1672 -0.5233 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9546 1.4571 -1.8710 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6827 2.1141 1.1725 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.1764 -1.6533 -1.8100 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3844 1.9767 -1.0162 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4468 1.4167 0.4321 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5197 1.1121 -1.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2569 2.3211 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3222 2.7799 -2.3702 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7827 2.0608 -1.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6429 -0.7024 -0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9687 0.6636 -1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8138 -1.3401 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0247 0.3530 1.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3184 -0.6670 1.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4043 -2.7002 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4905 0.1431 2.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0069 -2.8645 -1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8559 3.6546 -1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3470 2.6450 -3.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1229 0.8819 1.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4469 3.2575 1.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0092 -1.4569 -3.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6714 -0.8371 1.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3325 -3.8089 1.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0560 0.7903 3.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5410 -4.0833 -1.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3934 0.3454 1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2096 -0.1943 2.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8672 -5.0342 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4039 0.6217 3.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4779 -5.1672 -0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3512 -0.3198 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6126 0.5183 1.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5412 -0.7943 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8035 0.0281 1.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7344 -0.6250 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1175 -1.6965 -1.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 2.9951 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8616 0.4041 0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2364 1.2327 -2.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3432 0.0666 -1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 2.1824 2.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9784 3.3609 1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4334 3.2521 -2.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 2.3523 -2.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4029 2.8289 -1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2962 1.0984 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5102 0.7059 2.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5636 -0.6022 1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9077 3.4632 -1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2745 3.5173 -0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3222 2.2809 -3.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9867 1.9603 -4.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5178 3.6177 -3.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3826 0.0765 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2404 1.0298 2.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3135 3.4017 2.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5161 3.1508 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.1784 1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4445 -2.3129 -3.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5321 -0.5591 -3.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9408 -1.3889 -3.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3191 -1.4637 1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 -3.7213 2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4448 1.4314 4.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2329 -4.1954 -2.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2583 -0.3267 3.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8096 -5.8907 1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8234 1.1268 4.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1190 -6.1278 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0822 5.5497 -0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4184 -0.4842 -0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6418 1.0367 2.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7455 0.1594 1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5485 -1.2302 -2.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2964 -2.7769 -1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 16 2 0 0 0 0 3 23 1 0 0 0 0 3 76 1 0 0 0 0 4 39 1 0 0 0 0 4 42 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 43 1 0 0 0 0 10 12 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 21 1 0 0 0 0 19 28 2 0 0 0 0 20 22 1 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 31 2 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 32 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 33 1 0 0 0 0 28 68 1 0 0 0 0 29 34 1 0 0 0 0 29 69 1 0 0 0 0 30 35 1 0 0 0 0 30 70 1 0 0 0 0 31 36 1 0 0 0 0 31 71 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 33 35 2 0 0 0 0 33 72 1 0 0 0 0 34 36 2 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 37 39 1 0 0 0 0 37 77 1 0 0 0 0 38 40 2 0 0 0 0 38 78 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 40 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 M END > 60194043 > 1 > 1 68 49 63 52 36 53 17 2 31 24 37 51 29 30 50 66 35 38 56 14 22 10 41 70 13 65 47 33 62 5 27 67 4 42 23 45 25 15 19 9 55 3 21 44 26 12 58 71 60 18 61 28 46 43 48 8 57 32 54 7 39 40 20 69 64 59 34 6 11 16 > 50 1 -0.56 10 0.28 11 0.3 12 0.27 13 0.3 15 -0.24 16 0.71 17 -0.05 18 0.42 19 0.05 2 -0.57 21 -0.14 22 -0.15 23 0.28 25 0.41 26 0.27 27 0.26 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.08 4 -0.36 40 -0.15 41 0.08 42 0.56 5 -0.36 6 -0.66 68 0.15 69 0.15 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.4 77 0.15 78 0.15 79 0.15 8 0.05 > 7.8 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 cation 5 4 5 39 41 42 rings 5 8 15 17 20 22 rings 6 19 21 28 30 33 35 rings 6 20 22 29 31 34 36 rings 6 32 37 38 39 40 41 rings > 42 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03967CFB00000001 > 131.2642 > 66.219 > 10290309 65 18265059020449183734 10305334 12 17416984862647631803 10928967 22 18261104206231087850 11387372 6 18059029302031586858 12082328 90 17095529462109247130 12156800 1 16375265666672519825 12608794 3 18340499923397127669 12633046 712 17916584396361145128 12655364 131 14835852708045576348 13135754 10 17603872169893791161 1361 87 18202285763384439854 13690498 29 18113905965996833676 14114206 34 16154526788118196253 14856354 85 17095528361584847489 14950920 106 17915461807794427034 15274700 34 17130436894433202607 15361156 5 18270103730368585100 15392192 29 17774738480785134638 15444296 8 17313683615246346939 21857420 4 10193186364320314599 22907989 373 13769025291534249027 3383291 50 18334562543580197519 484985 159 17418084442767914311 5080951 261 17605808418692094428 508706 21 18337938074347879214 > 820.05 14.1 5.52 3.73 35.44 3.81 -0.43 3.91 -3.75 -5.52 3.19 -4.79 -1.95 2.94 > 1791.566 > 446.1 > 2 5 10 $$$$