@MOLECULE 50336412 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 2.2452 -1.2737 -0.0428 O.2 1 noname -0.2739 2 C1 1.4613 -0.8896 0.8519 C.2 1 noname 0.1010 3 N1 1.3217 -1.6004 2.0595 N.3 1 noname -0.1275 4 C2 0.6611 0.3013 0.6905 C.2 1 noname 0.0349 5 C3 1.7329 -2.8957 2.1778 C.2 1 noname -0.0342 6 C4 -0.6892 0.4885 1.0966 C.2 1 noname 0.0705 7 C5 1.3777 1.3313 0.0540 C.2 1 noname 0.0126 8 N2 1.6286 -3.5761 3.3299 N.3 1 noname -0.0025 9 C6 2.2274 -3.7437 1.1719 C.2 1 noname 0.0171 10 N3 -1.4140 -0.5340 1.6629 N.2 1 noname -0.2523 11 C7 -1.2938 1.7747 0.8886 C.2 1 noname -0.0223 12 C8 0.7835 2.6005 -0.0754 C.2 1 noname -0.0272 13 N4 1.8245 -4.8200 3.0321 N.2 1 noname -0.2994 14 C9 2.1645 -4.9914 1.7468 C.2 1 noname 0.0212 15 C10 -2.7155 -0.3595 2.0294 C.2 1 noname 0.0616 16 C11 -2.6325 1.9291 1.2812 C.2 1 noname 0.0506 17 C12 -0.5536 2.8344 0.3162 C.2 1 noname -0.0018 18 C13 1.6431 3.7186 -0.4903 C.3 1 noname 0.0236 19 N5 -3.2904 0.8632 1.8288 N.2 1 noname -0.2474 20 C14 -3.4775 -1.4546 2.6226 C.3 1 noname 0.0676 21 N6 -3.2565 3.1042 1.1216 N.3 1 noname -0.1119 22 N7 2.3236 4.3963 0.6553 N.3 1 noname -0.2944 23 C15 2.8156 5.7443 0.2220 C.3 1 noname 0.0222 24 C16 3.2359 3.5221 1.4730 C.3 1 noname 0.0222 25 C17 4.2720 6.1163 0.6502 C.3 1 noname 0.0595 26 C18 4.7151 3.6362 1.0296 C.3 1 noname 0.0595 27 O2 5.1814 5.0168 0.9786 O.3 1 noname -0.3786 28 H1 0.9106 -1.1643 2.8725 H 1 noname 0.1387 29 H2 2.3798 1.1483 -0.3337 H 1 noname 0.0634 30 H3 1.4373 -3.2169 4.2542 H 1 noname 0.1765 31 H4 2.5800 -3.4910 0.1719 H 1 noname 0.0670 32 H5 2.3521 -5.9516 1.2663 H 1 noname 0.0857 33 H6 -1.0066 3.8163 0.1789 H 1 noname 0.0634 34 H7 2.4332 3.2733 -1.0950 H 1 noname 0.0481 35 H8 0.9727 4.4580 -0.9283 H 1 noname 0.0481 36 H9 -3.4286 -1.3843 3.7092 H 1 noname 0.0312 37 H10 -4.5169 -1.3901 2.3007 H 1 noname 0.0312 38 H11 -3.0558 -2.4068 2.3007 H 1 noname 0.0312 39 H12 -2.7192 3.9573 1.0615 H 1 noname 0.1258 40 H13 -4.2642 3.1368 1.0615 H 1 noname 0.1258 41 H14 2.8227 5.6948 -0.8669 H 1 noname 0.0454 42 H15 2.1598 6.4505 0.7312 H 1 noname 0.0454 43 H16 3.1829 3.9121 2.4894 H 1 noname 0.0454 44 H17 2.9251 2.4981 1.2653 H 1 noname 0.0454 45 H18 4.7373 6.5849 -0.2170 H 1 noname 0.0579 46 H19 4.1858 6.6674 1.5867 H 1 noname 0.0579 47 H20 5.3206 3.1631 1.8027 H 1 noname 0.0579 48 H21 4.7713 3.2820 0.0003 H 1 noname 0.0579 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 8 13 1 13 9 14 1 14 10 15 1 15 11 16 2 16 11 17 1 17 12 18 1 18 12 17 2 19 13 14 2 20 15 19 2 21 15 20 1 22 16 21 1 23 16 19 1 24 18 22 1 25 22 23 1 26 22 24 1 27 23 25 1 28 24 26 1 29 25 27 1 30 26 27 1 31 3 28 1 32 7 29 1 33 8 30 1 34 9 31 1 35 14 32 1 36 17 33 1 37 18 34 1 38 18 35 1 39 20 36 1 40 20 37 1 41 20 38 1 42 21 39 1 43 21 40 1 44 23 41 1 45 23 42 1 46 24 43 1 47 24 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 @SUBSTRUCTURE 1 noname 1