@MOLECULE 76958086 63 65 1 SMALL USER_CHARGES @ATOM 1 O1 -1.7316 -1.4959 -0.1429 O.3 1 noname -0.2630 2 O2 1.6520 -1.5429 -0.7903 O.2 1 noname -0.2850 3 N1 3.4250 -8.5309 -0.4986 N.3 1 noname -0.2979 4 N2 0.4658 -3.2571 0.1071 N.3 1 noname -0.0693 5 C1 3.5630 -9.8807 0.2239 C.3 1 noname 0.0071 6 C2 3.4523 -8.5046 -2.0322 C.3 1 noname 0.0071 7 C3 3.8492 -11.1288 -0.6893 C.3 1 noname -0.0377 8 C4 2.7935 -9.7621 -2.6731 C.3 1 noname -0.0377 9 C5 3.3219 -11.1156 -2.1519 C.3 1 noname -0.0503 10 C6 2.4607 -7.6311 0.2009 C.3 1 noname -0.0012 11 C7 2.3909 -10.2683 1.2134 C.3 1 noname -0.0495 12 C8 2.8069 -7.2822 -2.7892 C.3 1 noname -0.0495 13 C9 2.6400 -6.1474 0.2110 C.3 1 noname -0.0392 14 C10 1.2146 -5.5341 0.2492 C.3 1 noname -0.0390 15 C11 1.4605 -4.1576 -0.2606 C.3 1 noname 0.0028 16 C12 0.6125 -1.9456 -0.2065 C.2 1 noname 0.0544 17 C13 -0.4198 -0.9904 0.2318 C.3 1 noname 0.1623 18 C14 -0.1325 0.3917 -0.2665 C.2 1 noname -0.0384 19 C15 0.2333 0.6743 -1.6230 C.2 1 noname -0.0464 20 C16 -0.1968 1.4762 0.6227 C.2 1 noname -0.0464 21 C17 -2.8689 -0.8393 0.2955 C.2 1 noname 0.0003 22 C18 0.4388 1.9826 -2.0483 C.2 1 noname -0.0577 23 C19 -0.0735 2.7918 0.1735 C.2 1 noname -0.0577 24 C20 0.2406 3.0573 -1.1707 C.2 1 noname -0.0609 25 C21 -4.0510 -1.0328 -0.4535 C.2 1 noname -0.0294 26 C22 -2.9648 -0.0008 1.4341 C.2 1 noname -0.0294 27 C23 -5.2280 -0.3238 -0.1596 C.2 1 noname -0.0519 28 C24 -4.1175 0.7492 1.6994 C.2 1 noname -0.0519 29 C25 -5.2575 0.6049 0.8910 C.2 1 noname -0.0717 30 H1 4.4555 -9.7787 0.8640 H 1 noname 0.0464 31 H2 4.5121 -8.5352 -2.3504 H 1 noname 0.0464 32 H3 1.7050 -9.7261 -2.5409 H 1 noname 0.0282 33 H4 2.9918 -9.7574 -3.7545 H 1 noname 0.0282 34 H5 3.4577 -12.0455 -0.2448 H 1 noname 0.0282 35 H6 4.9255 -11.3043 -0.7071 H 1 noname 0.0282 36 H7 2.5198 -11.8585 -2.2686 H 1 noname 0.0268 37 H8 4.1386 -11.4395 -2.8063 H 1 noname 0.0268 38 H9 1.4996 -7.9665 -0.1530 H 1 noname 0.0430 39 H10 2.5305 -7.7336 1.2719 H 1 noname 0.0430 40 H11 2.6528 -7.4253 -3.8651 H 1 noname 0.0246 41 H12 1.8211 -7.0819 -2.3860 H 1 noname 0.0246 42 H13 3.4413 -6.4224 -2.6529 H 1 noname 0.0246 43 H14 2.4334 -11.2986 1.5808 H 1 noname 0.0246 44 H15 1.4443 -10.1608 0.6909 H 1 noname 0.0246 45 H16 2.3684 -9.6308 2.0943 H 1 noname 0.0246 46 H17 3.3644 -5.7699 -0.5220 H 1 noname 0.0280 47 H18 3.1211 -5.8868 1.1538 H 1 noname 0.0280 48 H19 0.5698 -6.0698 -0.4475 H 1 noname 0.0280 49 H20 0.7549 -5.5584 1.2372 H 1 noname 0.0280 50 H21 1.5449 -4.1822 -1.3470 H 1 noname 0.0433 51 H22 2.4015 -3.7554 0.1147 H 1 noname 0.0433 52 H23 -0.3054 -3.5695 0.5987 H 1 noname 0.1310 53 H24 -0.3155 -1.0389 1.3244 H 1 noname 0.0759 54 H25 0.3776 -0.0774 -2.2971 H 1 noname 0.0626 55 H26 -0.3554 1.3237 1.6177 H 1 noname 0.0626 56 H27 0.7255 2.1646 -3.0089 H 1 noname 0.0622 57 H28 -0.2205 3.5544 0.8208 H 1 noname 0.0622 58 H29 0.3187 4.0155 -1.4986 H 1 noname 0.0622 59 H30 -4.0600 -1.7013 -1.2191 H 1 noname 0.0650 60 H31 -2.1968 0.0753 2.0920 H 1 noname 0.0650 61 H32 -6.0696 -0.4716 -0.7141 H 1 noname 0.0623 62 H33 -4.1336 1.4014 2.4804 H 1 noname 0.0623 63 H34 -6.0908 1.1664 1.0702 H 1 noname 0.0622 @BOND 1 17 1 1 2 1 21 1 3 2 16 2 4 3 5 1 5 3 6 1 6 3 10 1 7 4 15 1 8 4 16 1 9 4 52 1 10 5 7 1 11 5 11 1 12 5 30 1 13 6 8 1 14 6 12 1 15 6 31 1 16 7 9 1 17 7 34 1 18 7 35 1 19 8 9 1 20 8 32 1 21 8 33 1 22 9 36 1 23 9 37 1 24 10 13 1 25 10 38 1 26 10 39 1 27 11 43 1 28 11 44 1 29 11 45 1 30 12 40 1 31 12 41 1 32 12 42 1 33 13 14 1 34 13 46 1 35 13 47 1 36 14 15 1 37 14 48 1 38 14 49 1 39 15 50 1 40 15 51 1 41 16 17 1 42 17 18 1 43 17 53 1 44 18 19 2 45 18 20 1 46 19 22 1 47 19 54 1 48 20 23 2 49 20 55 1 50 21 25 2 51 21 26 1 52 22 24 2 53 22 56 1 54 23 24 1 55 23 57 1 56 24 58 1 57 25 27 1 58 25 59 1 59 26 28 2 60 26 60 1 61 27 29 2 62 27 61 1 63 28 29 1 64 28 62 1 65 29 63 1 @SUBSTRUCTURE 1 noname 1