@MOLECULE 91617687 76 77 1 SMALL USER_CHARGES @ATOM 1 O1 -0.6303 3.8340 -1.6736 O.3 1 noname -0.3454 2 O2 0.1205 4.9283 0.5247 O.3 1 noname -0.3467 3 O3 -0.5082 1.9217 1.3255 O.3 1 noname -0.3861 4 O4 -3.4494 2.6323 -0.4752 O.3 1 noname -0.2008 5 O5 -5.0804 3.7881 -1.4982 O.2 1 noname -0.2518 6 O6 -4.1896 0.1587 -1.2549 O.3 1 noname -0.3832 7 O7 1.0229 -0.7322 0.4351 O.2 1 noname -0.3003 8 N1 2.5977 3.6164 -0.2442 N.3 1 noname -0.3035 9 C1 1.7304 2.8124 0.7355 C.3 1 noname 0.0425 10 C2 -1.4824 3.0547 -2.6728 C.3 1 noname 0.0753 11 C3 0.2453 2.5540 0.2805 C.3 1 noname 0.1205 12 C4 -0.5362 3.8034 -0.1762 C.3 1 noname 0.1853 13 C5 -0.9927 1.5878 -3.2193 C.3 1 noname -0.0162 14 C6 1.5315 3.5419 2.1230 C.3 1 noname -0.0085 15 C7 0.4785 4.7072 1.9533 C.3 1 noname 0.0597 16 C8 -3.0802 3.3584 -2.7671 C.3 1 noname 0.0689 17 C9 0.3869 0.9830 -2.8211 C.3 1 noname -0.0384 18 C10 0.6479 -0.3154 -1.9335 C.3 1 noname 0.0192 19 C11 -0.8942 1.4559 -4.7681 C.3 1 noname -0.0600 20 C12 0.8660 6.0257 2.6491 C.3 1 noname -0.0385 21 C13 -3.8851 2.5535 -3.8347 C.3 1 noname -0.0506 22 C14 -3.9257 3.2957 -1.5436 C.2 1 noname 0.1445 23 C15 3.9113 4.0423 0.2558 C.3 1 noname -0.0132 24 C16 3.1747 2.9141 -1.4100 C.3 1 noname -0.0132 25 C17 -4.0843 1.7711 0.4768 C.3 1 noname 0.0990 26 C18 2.1782 -0.5517 -2.1359 C.3 1 noname -0.0552 27 C19 -3.5784 0.3465 0.0106 C.3 1 noname 0.1072 28 C20 0.1780 -0.5014 -0.4774 C.2 1 noname 0.0953 29 C21 -3.6519 2.1740 1.9175 C.3 1 noname -0.0258 30 C22 -2.1371 0.2588 -0.3318 C.2 1 noname -0.0256 31 C23 -1.1380 -0.5683 0.0292 C.2 1 noname 0.0270 32 C24 -4.2015 -0.8162 0.8034 C.3 1 noname -0.0298 33 C25 -4.2459 3.4771 2.4817 C.3 1 noname -0.0628 34 H1 2.1542 1.7949 0.8738 H 1 noname 0.0496 35 H2 -1.1855 3.6872 -3.5163 H 1 noname 0.0615 36 H3 0.2718 1.9062 -0.5400 H 1 noname 0.0670 37 H4 -1.5495 3.8410 0.2183 H 1 noname 0.0951 38 H5 -1.7417 0.8292 -3.0140 H 1 noname 0.0327 39 H6 1.1880 2.7835 2.8364 H 1 noname 0.0310 40 H7 2.4681 3.8714 2.5866 H 1 noname 0.0310 41 H8 -0.4105 4.4031 2.5010 H 1 noname 0.0601 42 H9 -3.2108 4.3822 -3.1243 H 1 noname 0.0433 43 H10 1.0848 1.7976 -2.6743 H 1 noname 0.0277 44 H11 0.7288 0.5854 -3.7767 H 1 noname 0.0277 45 H12 0.2100 -1.1486 -2.4896 H 1 noname 0.0383 46 H13 -0.5626 0.4503 -5.0268 H 1 noname 0.0234 47 H14 -1.8725 1.6412 -5.2115 H 1 noname 0.0234 48 H15 -0.1784 2.1839 -5.1500 H 1 noname 0.0234 49 H16 1.1211 5.8260 3.6898 H 1 noname 0.0257 50 H17 0.0260 6.7190 2.6074 H 1 noname 0.0257 51 H18 1.7253 6.4650 2.1423 H 1 noname 0.0257 52 H19 -4.9341 2.8470 -3.7963 H 1 noname 0.0239 53 H20 -3.7984 1.4869 -3.6271 H 1 noname 0.0239 54 H21 -3.4849 2.7642 -4.8265 H 1 noname 0.0239 55 H22 -0.0946 1.0628 1.5528 H 1 noname 0.2107 56 H23 4.4324 4.6007 -0.5218 H 1 noname 0.0394 57 H24 3.7782 4.6770 1.1318 H 1 noname 0.0394 58 H25 4.4981 3.1651 0.5284 H 1 noname 0.0394 59 H26 3.7595 3.6161 -2.0043 H 1 noname 0.0394 60 H27 2.3709 2.5027 -2.0207 H 1 noname 0.0394 61 H28 3.8190 2.1055 -1.0648 H 1 noname 0.0394 62 H29 -5.1828 1.8392 0.3984 H 1 noname 0.0643 63 H30 2.4885 -1.4293 -1.5688 H 1 noname 0.0238 64 H31 2.3843 -0.7114 -3.1942 H 1 noname 0.0238 65 H32 2.7300 0.3208 -1.7859 H 1 noname 0.0238 66 H33 -3.8613 1.3526 2.6028 H 1 noname 0.0291 67 H34 -2.5659 2.2672 1.9080 H 1 noname 0.0291 68 H35 -1.8319 0.9927 -0.8942 H 1 noname 0.0608 69 H36 -1.3142 -1.2453 0.7347 H 1 noname 0.0657 70 H37 -3.8194 -0.8060 1.8241 H 1 noname 0.0264 71 H38 -5.2857 -0.7047 0.8201 H 1 noname 0.0264 72 H39 -3.9408 -1.7615 0.3273 H 1 noname 0.0264 73 H40 -3.8659 3.6430 3.4898 H 1 noname 0.0231 74 H41 -5.3326 3.3980 2.5114 H 1 noname 0.0231 75 H42 -3.9597 4.3130 1.8434 H 1 noname 0.0231 76 H43 -3.9253 -0.7117 -1.6194 H 1 noname 0.2114 @BOND 1 10 1 1 2 12 1 1 3 2 12 1 4 2 15 1 5 11 3 1 6 3 55 1 7 4 22 1 8 4 25 1 9 5 22 2 10 27 6 1 11 6 76 1 12 7 28 2 13 9 8 1 14 8 23 1 15 8 24 1 16 9 11 1 17 9 14 1 18 9 34 1 19 10 13 1 20 10 16 1 21 10 35 1 22 11 12 1 23 11 36 1 24 12 37 1 25 13 17 1 26 13 19 1 27 13 38 1 28 14 15 1 29 14 39 1 30 14 40 1 31 15 20 1 32 15 41 1 33 16 21 1 34 16 22 1 35 16 42 1 36 17 18 1 37 17 43 1 38 17 44 1 39 18 26 1 40 18 28 1 41 18 45 1 42 19 46 1 43 19 47 1 44 19 48 1 45 20 49 1 46 20 50 1 47 20 51 1 48 21 52 1 49 21 53 1 50 21 54 1 51 23 56 1 52 23 57 1 53 23 58 1 54 24 59 1 55 24 60 1 56 24 61 1 57 25 27 1 58 25 29 1 59 25 62 1 60 26 63 1 61 26 64 1 62 26 65 1 63 27 30 1 64 27 32 1 65 28 31 1 66 29 33 1 67 29 66 1 68 29 67 1 69 30 31 2 70 30 68 1 71 31 69 1 72 32 70 1 73 32 71 1 74 32 72 1 75 33 73 1 76 33 74 1 77 33 75 1 @SUBSTRUCTURE 1 noname 1