@MOLECULE 76970578 54 56 1 SMALL USER_CHARGES @ATOM 1 O1 2.2569 -9.5255 3.5777 O.3 1 noname -0.2071 2 O2 7.4307 -14.3233 -4.8906 O.3 1 noname -0.2765 3 O3 1.6987 -11.6159 2.4393 O.2 1 noname -0.2576 4 N1 3.2068 -12.1152 -4.5110 N.3 1 noname -0.1284 5 N2 1.6066 -9.7727 -0.1803 N.3 1 noname -0.1596 6 N3 2.4288 -13.0309 -7.0179 N.2 1 noname -0.2469 7 C1 3.3954 -10.6882 -4.6037 C.3 1 noname 0.0086 8 C2 2.4072 -9.9310 -3.7180 C.3 1 noname -0.0365 9 C3 2.5729 -10.2954 -2.2455 C.3 1 noname -0.0388 10 C4 1.5501 -9.4463 -1.5264 C.3 1 noname -0.0002 11 C5 3.2215 -10.0551 -6.0017 C.3 1 noname -0.0494 12 C6 4.0097 -12.9721 -5.1565 C.2 1 noname 0.0219 13 C7 0.8535 -9.0966 0.6453 C.2 1 noname -0.0817 14 C8 0.8494 -9.3852 1.9408 C.2 1 noname 0.0653 15 C9 0.1921 -8.5785 2.9007 C.3 1 noname 0.0036 16 C10 3.6639 -13.3277 -6.4835 C.2 1 noname -0.0020 17 C11 1.2246 -8.6413 4.0210 C.3 1 noname 0.0610 18 C12 5.2678 -13.3377 -4.5913 C.2 1 noname -0.0140 19 C13 4.6455 -13.9862 -7.3013 C.2 1 noname 0.0179 20 C14 0.0283 -8.0387 0.1504 C.3 1 noname -0.0292 21 C15 1.6146 -10.3820 2.6208 C.2 1 noname 0.1040 22 C16 6.2264 -13.9911 -5.4023 C.2 1 noname 0.0060 23 C17 5.9204 -14.2964 -6.7526 C.2 1 noname -0.0251 24 C18 4.2875 -14.3357 -8.6295 C.2 1 noname -0.0562 25 C19 2.9894 -14.0478 -9.1280 C.2 1 noname -0.0355 26 C20 2.0629 -13.3722 -8.2940 C.2 1 noname -0.0355 27 C21 8.3415 -13.2524 -5.0903 C.3 1 noname 0.0423 28 H1 4.4094 -10.4697 -4.2662 H 1 noname 0.0465 29 H2 1.3890 -10.1555 -4.0356 H 1 noname 0.0283 30 H3 2.5548 -8.8558 -3.8188 H 1 noname 0.0283 31 H4 2.3348 -11.3495 -2.1031 H 1 noname 0.0280 32 H5 3.5764 -10.0951 -1.8702 H 1 noname 0.0280 33 H6 0.5558 -9.6698 -1.9130 H 1 noname 0.0431 34 H7 1.7450 -8.3815 -1.6538 H 1 noname 0.0431 35 H8 2.2811 -12.3322 -4.7031 H 1 noname 0.1285 36 H9 3.3891 -8.9800 -5.9371 H 1 noname 0.0246 37 H10 2.2106 -10.2442 -6.3630 H 1 noname 0.0246 38 H11 3.9420 -10.4943 -6.6916 H 1 noname 0.0246 39 H12 1.4365 -10.7213 -0.0702 H 1 noname 0.1277 40 H13 -0.7247 -9.0719 3.2234 H 1 noname 0.0342 41 H14 -0.0736 -7.5832 2.5444 H 1 noname 0.0342 42 H15 0.7607 -9.0463 4.9204 H 1 noname 0.0576 43 H16 1.6687 -7.6674 4.2271 H 1 noname 0.0576 44 H17 5.4740 -13.1306 -3.6141 H 1 noname 0.0667 45 H18 -1.0162 -8.2598 0.3697 H 1 noname 0.0290 46 H19 0.1619 -7.9477 -0.9275 H 1 noname 0.0290 47 H20 0.3103 -7.1024 0.6319 H 1 noname 0.0290 48 H21 6.6245 -14.7447 -7.3388 H 1 noname 0.0657 49 H22 4.9689 -14.7980 -9.2315 H 1 noname 0.0630 50 H23 2.7268 -14.3236 -10.0742 H 1 noname 0.0638 51 H24 1.1317 -13.1420 -8.6409 H 1 noname 0.0839 52 H25 9.3139 -13.5206 -4.6772 H 1 noname 0.0535 53 H26 7.9678 -12.3593 -4.5895 H 1 noname 0.0535 54 H27 8.4421 -13.0552 -6.1576 H 1 noname 0.0535 @BOND 1 1 17 1 2 1 21 1 3 2 22 1 4 2 27 1 5 3 21 2 6 7 4 1 7 4 12 1 8 4 35 1 9 5 10 1 10 5 13 1 11 5 39 1 12 6 16 1 13 6 26 2 14 7 8 1 15 7 11 1 16 7 28 1 17 8 9 1 18 8 29 1 19 8 30 1 20 9 10 1 21 9 31 1 22 9 32 1 23 10 33 1 24 10 34 1 25 11 36 1 26 11 37 1 27 11 38 1 28 12 16 2 29 12 18 1 30 13 14 2 31 13 20 1 32 14 15 1 33 14 21 1 34 15 17 1 35 15 40 1 36 15 41 1 37 16 19 1 38 17 42 1 39 17 43 1 40 18 22 2 41 18 44 1 42 19 23 2 43 19 24 1 44 20 45 1 45 20 46 1 46 20 47 1 47 22 23 1 48 23 48 1 49 24 25 2 50 24 49 1 51 25 26 1 52 25 50 1 53 26 51 1 54 27 52 1 55 27 53 1 56 27 54 1 @SUBSTRUCTURE 1 noname 1