60186797 -OEChem-04262422283D 74 79 0 1 0 0 0 0 0999 V2000 0.2416 4.0529 -2.2533 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5342 3.3234 0.1379 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1385 -0.8873 1.1674 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2434 1.9071 2.1884 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1646 -3.1932 -0.4005 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4614 1.4868 -0.7754 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2052 1.6578 -0.2193 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7961 1.4582 -0.4176 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0926 1.5399 1.1516 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5345 -0.8525 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0533 -1.2578 0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7346 -2.1152 -1.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2655 -4.2247 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8410 -0.1032 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4527 0.1135 -1.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2449 -2.2224 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 -3.4077 -0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8263 -4.4459 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1822 -3.6537 -0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3092 -5.0936 -0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9242 1.2723 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 2.2245 -0.8336 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1338 -0.5620 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9646 0.5606 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0268 2.8776 -2.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6096 2.1816 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6841 -1.8189 0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 3.0224 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 0.4851 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0296 -1.9098 0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8310 -0.7734 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9382 1.5638 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9632 1.9179 1.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2904 1.3400 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9074 0.3131 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9315 2.2875 2.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8700 0.9356 -1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7302 -1.7474 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3447 -0.3714 1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2236 -1.9802 -2.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7870 -2.2665 -1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4249 -3.9314 1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1582 0.2251 -2.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4532 -0.3227 -1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3132 -2.7181 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1645 -1.6375 0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2341 -4.1887 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8539 -3.7432 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7539 -5.1380 -0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3272 -4.9379 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7921 -3.4445 -1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9517 -2.9663 -0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1664 -5.3744 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0035 -5.8452 -1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7851 3.0027 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7286 2.2202 -3.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0655 3.1728 -2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0778 -2.7191 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3190 3.1567 0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8658 3.7322 -0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2723 3.1943 -1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8907 1.3994 0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4453 -2.8826 0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9593 0.9454 -1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3797 4.4526 -3.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9211 0.0374 1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5263 1.0142 1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9910 0.7691 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6941 3.3528 2.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2715 2.0903 3.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0131 1.7131 2.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5190 -0.0629 -1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9644 0.9097 -1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5764 1.6354 -1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 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 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 15 1 0 0 0 0 6 22 1 0 0 0 0 6 26 1 0 0 0 0 7 21 1 0 0 0 0 7 24 1 0 0 0 0 7 28 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 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 17 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 42 1 0 0 0 0 14 21 2 0 0 0 0 14 23 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 22 25 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 29 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 27 30 2 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 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 > 60186797 > 1 > 1 13 21 12 4 58 55 52 30 64 34 37 47 10 19 17 39 42 9 26 67 59 32 16 5 22 66 50 51 11 53 35 40 45 14 8 38 49 27 24 63 31 60 18 61 54 20 29 56 33 57 36 25 23 43 41 65 6 46 28 44 7 15 3 62 48 2 > 44 1 -0.68 10 0.18 13 -0.19 14 -0.18 15 0.3 16 0.27 17 0.27 18 0.37 19 -0.2 2 -0.57 20 -0.2 21 -0.33 22 0.48 24 -0.15 25 0.28 26 0.69 27 -0.15 28 0.26 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 42 0.1 5 -0.81 51 0.1 52 0.1 53 0.1 54 0.1 58 0.15 6 -0.66 62 0.15 63 0.15 64 0.37 65 0.4 7 0.05 8 -0.49 9 -0.41 > 9.2 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 7 cation 1 8 donor 1 9 acceptor 5 4 9 32 33 34 rings 5 7 14 21 23 24 rings 6 23 24 27 29 30 31 rings 6 5 10 11 12 16 17 rings 6 6 10 14 15 21 22 rings > 37 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 039660AD00000001 > 106.4792 > 66.149 > 10032420 55 17416671454762869977 10050765 1 18265612264155732828 10074138 170 18337375115414347786 10076449 9 18122921828722967430 10290309 65 18046898283195140942 10675989 125 17185041008083821253 1100329 8 18409445903607093581 11115154 58 17339805941274736015 11578080 2 17844791772257288448 12107183 9 18408602561061851170 12156800 1 18123442112027841051 12202916 173 17895760591524733841 12440605 4 17901968635405740680 12788726 201 17766016256399009703 13140716 1 18337383942199452724 13540713 5 18117004479847300996 13692114 37 18201444653736757791 140371 6 17684087259635590946 14395042 24 18339084891288902387 14400156 413 17325473902128589367 14866123 147 18408597054729343082 15264996 142 18261125092319633395 15264996 74 18272077332308070031 15420108 30 18266458707340699195 15475509 84 18051699042476429211 15775530 1 17986701248964848790 19319366 153 17556598547619965185 20028762 73 18271802372416686607 20511986 3 17701814381248502241 20642791 105 18340769359707400643 21133410 90 17345750927541375459 21304303 172 18340484594432586022 21344244 78 17835506494759918226 21583282 1 17677351492880884772 21792965 215 16770951571293362715 22223350 30 18271238425904037953 244849 19 17131011822764744326 25147074 1 18115030822389738380 3493558 16 18339364175209702119 4403749 210 18262510377975463780 5104073 3 18267284578665688288 563151 97 17466522508697332820 6376802 137 17774998055481088027 > 713.06 14.16 6.04 1.69 11.89 5.37 -0.28 -0.07 -7 -8.32 1.18 -1.07 -1.58 -2.72 > 1541.982 > 391.8 > 2 5 10 $$$$