@MOLECULE 50314368 72 77 1 SMALL USER_CHARGES @ATOM 1 O1 2.0404 -1.4424 -0.2061 O.2 1 noname -0.2789 2 C1 1.4152 -0.3642 -0.3022 C.2 1 noname 0.1111 3 C2 0.2121 0.1029 0.3709 C.2 1 noname 0.0421 4 C3 1.6640 0.8069 -1.1176 C.2 1 noname 0.0604 5 C4 -0.5178 -0.4832 1.4475 C.2 1 noname 0.0474 6 C5 -0.1691 1.3298 -0.2079 C.2 1 noname 0.0508 7 O2 0.6658 1.7035 -1.1999 O.3 1 noname -0.1827 8 C6 2.8403 0.9963 -1.7387 C.2 1 noname 0.0302 9 O3 -0.1499 -1.6594 1.9985 O.3 1 noname -0.2765 10 C7 -1.6603 0.2417 1.9122 C.2 1 noname -0.0267 11 C8 -1.3081 2.0583 0.2431 C.2 1 noname -0.0239 12 C9 3.2937 2.0823 -2.4804 C.2 1 noname -0.0168 13 C10 -2.0479 1.4858 1.3219 C.2 1 noname -0.0231 14 C11 4.4193 2.1500 -3.3192 C.2 1 noname -0.0337 15 C12 2.7535 3.3803 -2.5060 C.2 1 noname -0.0980 16 C13 5.3696 1.1968 -3.7922 C.2 1 noname -0.0062 17 C14 4.5223 3.4791 -3.7448 C.2 1 noname 0.0770 18 N1 3.4979 4.2002 -3.2600 N.3 1 noname -0.0242 19 N2 5.2228 -0.1521 -3.5171 N.3 1 noname -0.1279 20 C15 6.4357 1.6512 -4.6259 C.2 1 noname -0.0626 21 N3 5.5506 3.8818 -4.5472 N.2 1 noname -0.2869 22 C16 3.2516 5.5676 -3.5003 C.3 1 noname -0.0597 23 C17 4.0074 -0.8336 -3.9624 C.3 1 noname 0.0038 24 C18 6.2962 -0.9017 -2.8905 C.3 1 noname 0.0038 25 C19 6.5155 3.0257 -4.9928 C.2 1 noname -0.0081 26 C20 4.1622 -2.3495 -4.3024 C.3 1 noname -0.0288 27 C21 6.7417 -2.0868 -3.8095 C.3 1 noname -0.0288 28 C22 5.6274 -2.6972 -4.7189 C.3 1 noname 0.0353 29 C23 5.7665 -4.2352 -4.8309 C.2 1 noname 0.0442 30 O4 4.8782 -4.9636 -4.3382 O.2 1 noname -0.2941 31 N4 6.9324 -4.8716 -5.5113 N.3 1 noname -0.0674 32 C24 7.5033 -6.1297 -4.9214 C.3 1 noname 0.0186 33 C25 7.4068 -4.2833 -6.8113 C.3 1 noname 0.0186 34 C26 8.3294 -6.9804 -5.9318 C.3 1 noname 0.0117 35 C27 7.9976 -5.3733 -7.7563 C.3 1 noname 0.0117 36 N5 8.9580 -6.1629 -6.9814 N.3 1 noname -0.2984 37 C28 9.7179 -7.0274 -7.8828 C.3 1 noname 0.0216 38 C29 10.8015 -7.7626 -7.0914 C.3 1 noname 0.0559 39 O5 11.5396 -8.6022 -7.9669 O.3 1 noname -0.3949 40 H1 3.5207 0.1523 -1.6250 H 1 noname 0.0658 41 H2 -0.1730 -1.5857 2.9554 H 1 noname 0.2182 42 H3 -2.2492 -0.1634 2.7351 H 1 noname 0.0650 43 H4 -1.5985 3.0045 -0.2135 H 1 noname 0.0650 44 H5 -2.9254 2.0086 1.7023 H 1 noname 0.0624 45 H6 1.8514 3.7161 -1.9944 H 1 noname 0.0798 46 H7 7.1889 0.9485 -4.9824 H 1 noname 0.0655 47 H8 3.1570 6.0923 -2.5496 H 1 noname 0.0436 48 H9 4.0795 5.9915 -4.0685 H 1 noname 0.0436 49 H10 2.3277 5.6760 -4.0685 H 1 noname 0.0436 50 H11 3.3394 -0.7721 -3.1033 H 1 noname 0.0435 51 H12 3.7466 -0.3292 -4.8928 H 1 noname 0.0435 52 H13 7.1295 -0.2028 -2.8181 H 1 noname 0.0435 53 H14 5.8600 -1.3252 -1.9859 H 1 noname 0.0435 54 H15 7.3167 3.4232 -5.6159 H 1 noname 0.0840 55 H16 3.9692 -2.8923 -3.3770 H 1 noname 0.0287 56 H17 3.5422 -2.5315 -5.1803 H 1 noname 0.0287 57 H18 7.4747 -1.6625 -4.4955 H 1 noname 0.0287 58 H19 7.0313 -2.8882 -3.1297 H 1 noname 0.0287 59 H20 5.7970 -2.2329 -5.6904 H 1 noname 0.0398 60 H21 8.2018 -5.7933 -4.1553 H 1 noname 0.0449 61 H22 6.6381 -6.7318 -4.6437 H 1 noname 0.0449 62 H23 6.5146 -3.8899 -7.2986 H 1 noname 0.0449 63 H24 8.2251 -3.6127 -6.5490 H 1 noname 0.0449 64 H25 9.1607 -7.4180 -5.3790 H 1 noname 0.0444 65 H26 7.6263 -7.6250 -6.4593 H 1 noname 0.0444 66 H27 7.1943 -6.0575 -8.0297 H 1 noname 0.0444 67 H28 8.5750 -4.8724 -8.5333 H 1 noname 0.0444 68 H29 9.0130 -7.7746 -8.2474 H 1 noname 0.0454 69 H30 10.2187 -6.3618 -8.5858 H 1 noname 0.0454 70 H31 11.5148 -7.0228 -6.7280 H 1 noname 0.0576 71 H32 10.3091 -8.4356 -6.3895 H 1 noname 0.0576 72 H33 12.0744 -9.2106 -7.4517 H 1 noname 0.2100 @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 14 16 2 18 14 17 1 19 15 18 1 20 16 19 1 21 16 20 1 22 17 21 2 23 17 18 1 24 18 22 1 25 19 23 1 26 19 24 1 27 20 25 2 28 21 25 1 29 23 26 1 30 24 27 1 31 26 28 1 32 27 28 1 33 28 29 1 34 29 30 2 35 29 31 1 36 31 32 1 37 31 33 1 38 32 34 1 39 33 35 1 40 34 36 1 41 35 36 1 42 36 37 1 43 37 38 1 44 38 39 1 45 8 40 1 46 9 41 1 47 10 42 1 48 11 43 1 49 13 44 1 50 15 45 1 51 20 46 1 52 22 47 1 53 22 48 1 54 22 49 1 55 23 50 1 56 23 51 1 57 24 52 1 58 24 53 1 59 25 54 1 60 26 55 1 61 26 56 1 62 27 57 1 63 27 58 1 64 28 59 1 65 32 60 1 66 32 61 1 67 33 62 1 68 33 63 1 69 34 64 1 70 34 65 1 71 35 66 1 72 35 67 1 73 37 68 1 74 37 69 1 75 38 70 1 76 38 71 1 77 39 72 1 @SUBSTRUCTURE 1 noname 1