@MOLECULE 72736244 55 60 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8754 -1.8522 -0.5640 O.3 1 noname -0.2562 2 O2 -2.2949 -4.3556 0.9369 O.3 1 noname -0.1530 3 O3 -2.3192 -0.9588 -3.3590 O.3 1 noname -0.2680 4 O4 -1.4910 -6.2338 -0.0111 O.2 1 noname -0.2548 5 N1 2.8727 -0.3788 0.8174 N.3 1 noname -0.3026 6 C1 0.2913 -1.6761 0.5613 C.3 1 noname 0.0571 7 C2 1.5099 -2.5672 1.0219 C.3 1 noname -0.0091 8 C3 2.7984 -1.8345 0.4537 C.3 1 noname 0.0174 9 C4 -1.1512 -2.2946 0.6204 C.3 1 noname 0.1209 10 C5 0.3534 -0.2409 1.1908 C.3 1 noname -0.0273 11 C6 0.3529 -1.5095 -0.8962 C.2 1 noname -0.0141 12 C7 2.8485 -1.8383 -1.1127 C.3 1 noname 0.0162 13 C8 1.3382 -4.0756 0.6651 C.3 1 noname -0.0271 14 C9 1.7702 0.2389 1.6111 C.3 1 noname -0.0008 15 C10 1.5240 -1.5193 -1.7126 C.2 1 noname -0.0552 16 C11 -0.9212 -1.4770 -1.4702 C.2 1 noname 0.0266 17 C12 -1.1292 -3.7519 0.7990 C.2 1 noname 0.0095 18 C13 -0.0357 -4.5264 0.8351 C.2 1 noname -0.0100 19 C14 4.1537 -0.1033 1.4660 C.3 1 noname -0.0130 20 C15 1.3780 -1.2045 -3.0922 C.2 1 noname -0.0632 21 C16 -1.0901 -1.1425 -2.8319 C.2 1 noname 0.0199 22 C17 0.0890 -1.0050 -3.6342 C.2 1 noname -0.0268 23 C18 -2.4507 -5.6277 0.5125 C.2 1 noname 0.1012 24 C19 -2.6897 0.4061 -3.2319 C.3 1 noname 0.0424 25 C20 -3.6782 -6.2634 0.6577 C.2 1 noname -0.0029 26 C21 -3.8386 -7.5731 0.2207 C.2 1 noname -0.0049 27 C22 -4.7454 -5.5894 1.2399 C.2 1 noname -0.0049 28 C23 -5.0662 -8.2088 0.3659 C.2 1 noname -0.0425 29 C24 -5.9729 -6.2251 1.3851 C.2 1 noname -0.0425 30 C25 -6.1333 -7.5348 0.9482 C.2 1 noname -0.0344 31 H1 1.5610 -2.5556 2.1237 H 1 noname 0.0332 32 H2 3.6973 -2.3084 0.8390 H 1 noname 0.0473 33 H3 -1.7217 -1.8976 1.4657 H 1 noname 0.0691 34 H4 -0.3165 -0.1914 2.0493 H 1 noname 0.0290 35 H5 -0.0374 0.4343 0.4296 H 1 noname 0.0290 36 H6 3.1802 -2.8157 -1.4632 H 1 noname 0.0332 37 H7 3.6151 -1.1668 -1.4992 H 1 noname 0.0332 38 H8 1.6506 -4.2430 -0.3656 H 1 noname 0.0314 39 H9 2.0202 -4.7092 1.2321 H 1 noname 0.0314 40 H10 1.8261 1.3243 1.5270 H 1 noname 0.0430 41 H11 1.9333 -0.0608 2.6463 H 1 noname 0.0430 42 H12 -0.1752 -5.4940 0.9918 H 1 noname 0.0600 43 H13 4.2076 0.9529 1.7298 H 1 noname 0.0394 44 H14 4.2415 -0.7082 2.3685 H 1 noname 0.0394 45 H15 4.9670 -0.3493 0.7833 H 1 noname 0.0394 46 H16 2.2018 -1.1230 -3.6882 H 1 noname 0.0626 47 H17 -0.0046 -0.7574 -4.6192 H 1 noname 0.0651 48 H18 -3.6821 0.5544 -3.6575 H 1 noname 0.0535 49 H19 -2.7014 0.6827 -2.1777 H 1 noname 0.0535 50 H20 -1.9698 1.0289 -3.7630 H 1 noname 0.0535 51 H21 -3.0555 -8.0677 -0.2065 H 1 noname 0.0631 52 H22 -4.6277 -4.6283 1.5606 H 1 noname 0.0631 53 H23 -5.1839 -9.1699 0.0453 H 1 noname 0.0622 54 H24 -6.7560 -5.7305 1.8124 H 1 noname 0.0622 55 H25 -7.0341 -8.0013 1.0547 H 1 noname 0.0622 @BOND 1 1 9 1 2 1 16 1 3 2 17 1 4 2 23 1 5 3 21 1 6 3 24 1 7 4 23 2 8 5 8 1 9 5 14 1 10 5 19 1 11 6 7 1 12 6 9 1 13 6 10 1 14 6 11 1 15 7 8 1 16 7 13 1 17 7 31 1 18 8 12 1 19 8 32 1 20 9 17 1 21 9 33 1 22 10 14 1 23 10 34 1 24 10 35 1 25 11 15 2 26 11 16 1 27 12 15 1 28 12 36 1 29 12 37 1 30 13 18 1 31 13 38 1 32 13 39 1 33 14 40 1 34 14 41 1 35 15 20 1 36 16 21 2 37 17 18 2 38 18 42 1 39 19 43 1 40 19 44 1 41 19 45 1 42 20 22 2 43 20 46 1 44 21 22 1 45 22 47 1 46 23 25 1 47 24 48 1 48 24 49 1 49 24 50 1 50 25 26 2 51 25 27 1 52 26 28 1 53 26 51 1 54 27 29 2 55 27 52 1 56 28 30 2 57 28 53 1 58 29 30 1 59 29 54 1 60 30 55 1 @SUBSTRUCTURE 1 noname 1