71434078 -OEChem-04162402073D 78 79 0 1 0 0 0 0 0999 V2000 -3.2322 3.6166 0.6699 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1983 2.6351 2.5068 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8874 1.2608 -1.4969 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 -1.0557 -1.4866 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4163 -0.9350 1.7163 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0356 -3.9442 -2.6203 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6963 3.1096 -0.3889 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6018 -3.7334 0.6784 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1050 -2.1931 -2.5741 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0949 -2.2705 1.3899 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5479 2.4681 -2.4260 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7319 2.2826 0.6682 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9010 1.6929 -0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2236 0.9366 -1.0224 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2577 2.2551 1.1300 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2784 3.1317 0.3005 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3909 -0.3815 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4421 1.8373 -0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0836 2.4620 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1401 4.5739 0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2830 -1.3977 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6801 1.8090 -0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9632 1.0267 -0.4375 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2159 -2.1876 -1.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2716 -1.5224 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5323 4.0559 1.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6640 -0.4776 -0.2626 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0882 1.7632 -2.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -2.3698 0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0915 -3.1551 -1.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0086 -3.1340 -0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8587 -1.2809 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0558 -1.9401 1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7060 2.3459 -1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 -2.9015 1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3032 -1.4267 -2.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9397 -2.4313 2.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2154 -2.0249 2.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2739 -2.5000 3.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3193 1.6798 1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0745 1.0063 -0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8228 2.5035 -1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2131 0.6820 -2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 1.2101 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6455 3.1778 -0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3476 -0.8436 -0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5114 -0.1622 0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5754 2.0840 0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3558 1.3393 -1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3444 2.7725 -1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5663 2.4390 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2192 4.6273 1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0912 5.1089 0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5763 5.1238 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7318 1.9971 3.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4054 1.3590 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8474 -0.5679 0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2545 4.8738 1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6522 4.4742 2.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9953 3.2772 2.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8589 1.6153 -2.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3740 0.9377 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 2.6959 -2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 -3.7817 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7509 -1.2538 -0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9014 -1.5694 -2.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9631 -2.8241 -3.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3184 -1.6074 2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0373 -2.3907 1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1087 -0.7030 -2.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6890 -2.4161 -2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8844 -1.5597 -3.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7549 -1.7571 3.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5843 -1.6615 4.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0032 -2.4681 4.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7135 -3.4352 4.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2259 3.2203 -2.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5175 1.8093 -3.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 55 1 0 0 0 0 3 23 1 0 0 0 0 3 34 1 0 0 0 0 4 27 1 0 0 0 0 4 36 1 0 0 0 0 5 25 2 0 0 0 0 6 30 2 0 0 0 0 7 34 2 0 0 0 0 8 35 2 0 0 0 0 9 24 1 0 0 0 0 9 66 1 0 0 0 0 9 67 1 0 0 0 0 10 29 1 0 0 0 0 10 35 1 0 0 0 0 10 68 1 0 0 0 0 11 34 1 0 0 0 0 11 77 1 0 0 0 0 11 78 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 45 1 0 0 0 0 17 21 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 18 50 1 0 0 0 0 19 22 2 3 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 56 1 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 32 1 0 0 0 0 27 57 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 31 64 1 0 0 0 0 32 33 2 3 0 0 0 32 65 1 0 0 0 0 33 38 1 0 0 0 0 33 69 1 0 0 0 0 35 37 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 37 38 2 3 0 0 0 37 39 1 0 0 0 0 38 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 M END > 71434078 > 1 > 1 > 46 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 21 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 -0.15 34 0.78 35 0.62 36 0.28 37 -0.12 38 -0.15 39 0.14 4 -0.56 5 -0.57 51 0.15 55 0.4 6 -0.57 64 0.15 65 0.15 66 0.4 67 0.4 68 0.37 69 0.15 7 -0.57 73 0.15 77 0.37 78 0.37 8 -0.57 9 -0.9 > 5.8 > 13 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 21 24 25 29 30 31 rings > 39 > 6 > 0 > 0 > 3 > 0 > 1 > 964 > 0441FF5E00000001 > 126.6891 > 65.979 > 10032420 55 18120926467645989588 11093857 51 17769654200935897271 11513181 2 17698152955223315287 12202916 173 16325092111722811073 12422481 6 17399792705704375865 12788726 201 18342181106334404321 1361 2 15672091455939371061 13642711 20 15960286252302382767 14117953 113 17039497000109908845 14840074 17 17903076625330678817 14931854 50 18337668740979470517 15001296 14 18263365802516885153 15297060 5 17628911227696407123 15351339 4 18118106190039370603 17138139 8 18195239138636355220 19319366 153 18186805785535092731 20511986 3 18335125484622190124 20764821 26 18268688611104738369 20775530 9 17984978456668406749 21796203 349 17395041767706066056 238 59 16544119225837587406 35225 105 17695874792936854930 354706 35 16751262809821549181 463206 1 18336535058686955881 474144 1 18189605064909165699 581034 39 17697860489720296563 5895379 119 18271516507941291782 6287921 2 17120570611233894467 9982175 49 18114179675893992160 > 740.7 9.38 6.34 2.99 0.4 1.91 1.09 4 -3.53 -0.75 0.73 1.44 -1.77 -5.74 > 1526.213 > 419.8 > 2 5 10 $$$$