@MOLECULE 50315458 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 1.6258 -1.6131 -0.4446 O.2 1 noname -0.2792 2 C1 1.2141 -0.4329 -0.4520 C.2 1 noname 0.1082 3 C2 0.2033 0.2309 0.3501 C.2 1 noname 0.0287 4 C3 1.5937 0.6999 -1.2606 C.2 1 noname 0.0597 5 C4 -0.5462 -0.2735 1.4495 C.2 1 noname 0.0574 6 C5 0.0222 1.5410 -0.1387 C.2 1 noname 0.0608 7 O2 0.8516 1.8176 -1.1580 O.3 1 noname -0.1810 8 C6 2.6792 0.6338 -2.0392 C.2 1 noname 0.0257 9 O3 -0.3529 -1.5202 1.9302 O.3 1 noname -0.2747 10 C7 -1.5145 0.6108 2.0173 C.2 1 noname 0.0003 11 C8 -0.9453 2.4292 0.4105 C.2 1 noname 0.0030 12 C9 3.3040 1.6606 -2.7296 C.2 1 noname -0.0300 13 C10 -1.7155 1.9325 1.5032 C.2 1 noname 0.0353 14 C11 4.3644 1.5534 -3.6195 C.2 1 noname -0.0182 15 C12 3.1185 3.0214 -2.5058 C.2 1 noname -0.0937 16 O4 -2.6536 2.7245 2.0646 O.3 1 noname -0.2805 17 C13 4.8268 2.8662 -3.8960 C.2 1 noname -0.0893 18 C14 5.0063 0.3966 -4.1608 C.2 1 noname -0.0031 19 N1 4.0508 3.7140 -3.1885 N.3 1 noname -0.0628 20 C15 5.9634 3.0982 -4.7384 C.2 1 noname -0.0312 21 C16 6.1401 0.6255 -4.9941 C.2 1 noname 0.0096 22 C17 4.1700 5.1282 -3.0595 C.3 1 noname -0.0606 23 C18 6.6103 1.9481 -5.2743 C.2 1 noname -0.0155 24 O5 6.7861 -0.4308 -5.5319 O.3 1 noname -0.2765 25 C19 3.1578 5.7466 -4.0116 C.3 1 noname -0.0241 26 C20 7.8121 -0.8583 -4.6482 C.3 1 noname 0.0423 27 C21 3.3697 7.2455 -4.1954 C.3 1 noname -0.0001 28 N2 2.6107 7.6988 -5.3851 N.3 1 noname -0.2986 29 C22 2.4292 9.1847 -5.2666 C.3 1 noname 0.0219 30 C23 3.1134 7.1549 -6.7073 C.3 1 noname 0.0219 31 C24 2.5352 10.0008 -6.6033 C.3 1 noname 0.0595 32 C25 4.0403 8.1219 -7.4949 C.3 1 noname 0.0595 33 O6 3.4847 9.4807 -7.5909 O.3 1 noname -0.3786 34 H1 3.1015 -0.3678 -2.1201 H 1 noname 0.0658 35 H2 -0.3565 -1.4972 2.8899 H 1 noname 0.2182 36 H3 -2.1134 0.2696 2.8617 H 1 noname 0.0677 37 H4 -1.0887 3.4350 0.0157 H 1 noname 0.0678 38 H5 2.3506 3.4804 -1.8830 H 1 noname 0.0798 39 H6 -2.5883 2.6694 3.0208 H 1 noname 0.2181 40 H7 4.6487 -0.6110 -3.9487 H 1 noname 0.0657 41 H8 6.3198 4.1039 -4.9614 H 1 noname 0.0643 42 H9 3.8721 5.3674 -2.0387 H 1 noname 0.0473 43 H10 5.1705 5.3829 -3.4091 H 1 noname 0.0473 44 H11 7.4837 2.0829 -5.9124 H 1 noname 0.0650 45 H12 3.3422 5.2923 -4.9851 H 1 noname 0.0296 46 H13 2.1850 5.6339 -3.5330 H 1 noname 0.0296 47 H14 7.4843 -0.7217 -3.6177 H 1 noname 0.0535 48 H15 8.0276 -1.9121 -4.8243 H 1 noname 0.0535 49 H16 8.7121 -0.2690 -4.8243 H 1 noname 0.0535 50 H17 2.9216 7.7449 -3.3363 H 1 noname 0.0431 51 H18 4.4238 7.3990 -4.4264 H 1 noname 0.0431 52 H19 1.4044 9.3064 -4.9156 H 1 noname 0.0454 53 H20 3.2613 9.5115 -4.6431 H 1 noname 0.0454 54 H21 3.7267 6.2924 -6.4464 H 1 noname 0.0454 55 H22 2.2213 7.0241 -7.3197 H 1 noname 0.0454 56 H23 1.5676 9.9205 -7.0988 H 1 noname 0.0579 57 H24 2.9345 10.9810 -6.3430 H 1 noname 0.0579 58 H25 4.9575 8.2303 -6.9160 H 1 noname 0.0579 59 H26 4.0838 7.7596 -8.5221 H 1 noname 0.0579 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 12 15 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 17 20 1 22 17 19 1 23 18 21 2 24 19 22 1 25 20 23 2 26 21 24 1 27 21 23 1 28 22 25 1 29 24 26 1 30 25 27 1 31 27 28 1 32 28 29 1 33 28 30 1 34 29 31 1 35 30 32 1 36 31 33 1 37 32 33 1 38 8 34 1 39 9 35 1 40 10 36 1 41 11 37 1 42 15 38 1 43 16 39 1 44 18 40 1 45 20 41 1 46 22 42 1 47 22 43 1 48 23 44 1 49 25 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 29 52 1 57 29 53 1 58 30 54 1 59 30 55 1 60 31 56 1 61 31 57 1 62 32 58 1 63 32 59 1 @SUBSTRUCTURE 1 noname 1