@MOLECULE 72941486 80 85 1 SMALL USER_CHARGES @ATOM 1 O1 0.2830 -1.5638 3.9179 O.3 1 noname -0.3652 2 O2 -4.2956 0.7822 2.7105 O.2 1 noname -0.2973 3 O3 -6.9165 4.2346 -1.9526 O.3 1 noname -0.2054 4 O4 5.0704 0.9134 1.8350 O.2 1 noname -0.2960 5 O5 -7.8826 6.2288 -2.2652 O.2 1 noname -0.2551 6 N1 2.8424 0.6092 2.3373 N.3 1 noname -0.0667 7 C1 -3.4368 -0.7928 -0.3523 C.3 1 noname -0.0200 8 C2 -2.1191 -1.1845 0.4119 C.3 1 noname -0.0086 9 C3 -0.4030 -1.5426 2.6242 C.3 1 noname 0.0943 10 C4 -3.9581 0.5163 0.3238 C.3 1 noname 0.0348 11 C5 -5.4258 0.8615 -0.1101 C.3 1 noname -0.0010 12 C6 0.8850 -1.2269 1.7302 C.3 1 noname 0.0076 13 C7 -2.4185 -0.4205 1.6956 C.2 1 noname 0.0403 14 C8 -1.8814 -2.6837 0.7538 C.3 1 noname -0.0429 15 C9 -1.1135 -2.8850 2.1226 C.3 1 noname -0.0190 16 C10 1.5057 -0.0073 2.4543 C.3 1 noname 0.0490 17 C11 -1.5639 -0.5732 2.7367 C.2 1 noname -0.0107 18 C12 1.2664 -0.4663 3.9322 C.3 1 noname 0.0755 19 C13 -3.6386 0.3652 1.7277 C.2 1 noname 0.1032 20 C14 -3.3588 -0.5309 -1.8787 C.3 1 noname -0.0306 21 C15 -5.3932 0.9011 -1.6155 C.2 1 noname -0.0716 22 C16 -5.8311 2.2530 0.5605 C.3 1 noname -0.0409 23 C17 1.1170 0.8603 4.7860 C.3 1 noname -0.0213 24 C18 -4.4797 0.2420 -2.3889 C.2 1 noname -0.0775 25 C19 -6.4859 -0.1793 0.3915 C.3 1 noname -0.0551 26 C20 -6.2693 1.8791 -2.2529 C.3 1 noname -0.0043 27 C21 1.8448 -2.4777 1.6810 C.3 1 noname -0.0578 28 C22 -5.3924 3.4579 -0.2718 C.3 1 noname -0.0249 29 C23 2.3849 1.7660 4.6163 C.3 1 noname -0.0284 30 C24 2.8772 1.8331 3.1393 C.3 1 noname 0.0088 31 C25 -5.8626 3.2978 -1.7392 C.3 1 noname 0.0710 32 C26 -1.9135 0.0932 4.0170 C.3 1 noname -0.0404 33 C27 4.0053 0.2558 1.6308 C.2 1 noname 0.0421 34 C28 2.1706 3.2346 5.0850 C.3 1 noname -0.0612 35 C29 4.2435 -0.7784 0.6234 C.3 1 noname 0.0097 36 C30 -6.8156 5.5913 -2.1320 C.2 1 noname 0.1393 37 C31 -5.5710 6.3659 -2.2012 C.3 1 noname 0.0220 38 H1 -4.1520 -1.6033 -0.2002 H 1 noname 0.0320 39 H2 -1.2873 -0.7438 -0.1366 H 1 noname 0.0356 40 H3 -3.3172 1.3572 0.0068 H 1 noname 0.0398 41 H4 0.6582 -0.9581 0.7035 H 1 noname 0.0350 42 H5 -2.8176 -3.2288 0.8267 H 1 noname 0.0274 43 H6 -1.3091 -3.1326 -0.0647 H 1 noname 0.0274 44 H7 -1.8060 -3.2054 2.9056 H 1 noname 0.0300 45 H8 -0.4413 -3.7280 1.9979 H 1 noname 0.0300 46 H9 0.7537 0.7638 2.1866 H 1 noname 0.0503 47 H10 2.1694 -0.9631 4.3140 H 1 noname 0.0620 48 H11 -3.3188 -1.4783 -2.4199 H 1 noname 0.0313 49 H12 -2.4556 0.0428 -2.1140 H 1 noname 0.0313 50 H13 -6.9065 2.3411 0.7250 H 1 noname 0.0276 51 H14 -5.3994 2.4298 1.5400 H 1 noname 0.0276 52 H15 0.2863 1.4783 4.4387 H 1 noname 0.0297 53 H16 0.9332 0.6157 5.8327 H 1 noname 0.0297 54 H17 -4.5087 0.3312 -3.3741 H 1 noname 0.0575 55 H18 -7.4795 0.1203 0.0596 H 1 noname 0.0239 56 H19 -6.5033 -0.2329 1.4835 H 1 noname 0.0239 57 H20 -6.3186 -1.1823 0.0050 H 1 noname 0.0239 58 H21 -7.3154 1.6381 -2.0548 H 1 noname 0.0339 59 H22 -6.1587 1.9090 -3.3392 H 1 noname 0.0339 60 H23 2.2794 -2.6279 0.6966 H 1 noname 0.0235 61 H24 1.2933 -3.3707 1.9748 H 1 noname 0.0235 62 H25 2.6326 -2.3390 2.4215 H 1 noname 0.0235 63 H26 -5.8216 4.3667 0.1501 H 1 noname 0.0293 64 H27 -4.3025 3.4729 -0.2770 H 1 noname 0.0293 65 H28 3.1798 1.3433 5.2329 H 1 noname 0.0314 66 H29 2.3449 2.6266 2.6147 H 1 noname 0.0438 67 H30 3.8944 2.2239 3.1146 H 1 noname 0.0438 68 H31 -5.0066 3.5635 -2.3553 H 1 noname 0.0613 69 H32 -2.1544 -0.6616 4.7656 H 1 noname 0.0277 70 H33 -2.7758 0.7424 3.8651 H 1 noname 0.0277 71 H34 -1.0669 0.6879 4.3601 H 1 noname 0.0277 72 H35 3.0901 3.8010 4.9374 H 1 noname 0.0234 73 H36 1.3674 3.6880 4.5040 H 1 noname 0.0234 74 H37 1.9042 3.2435 6.1419 H 1 noname 0.0234 75 H38 3.5833 -0.6149 -0.2284 H 1 noname 0.0324 76 H39 4.0436 -1.7591 1.0551 H 1 noname 0.0324 77 H40 5.2812 -0.7316 0.2930 H 1 noname 0.0324 78 H41 -5.5595 7.1072 -1.4022 H 1 noname 0.0336 79 H42 -5.5100 6.8702 -3.1656 H 1 noname 0.0336 80 H43 -4.7191 5.6956 -2.0872 H 1 noname 0.0336 @BOND 1 9 1 1 2 1 18 1 3 2 19 2 4 31 3 1 5 3 36 1 6 4 33 2 7 5 36 2 8 6 16 1 9 6 30 1 10 6 33 1 11 7 8 1 12 7 10 1 13 7 20 1 14 7 38 1 15 8 13 1 16 8 14 1 17 8 39 1 18 9 12 1 19 9 15 1 20 9 17 1 21 10 11 1 22 10 19 1 23 10 40 1 24 11 21 1 25 11 22 1 26 11 25 1 27 12 16 1 28 12 27 1 29 12 41 1 30 13 17 2 31 13 19 1 32 14 15 1 33 14 42 1 34 14 43 1 35 15 44 1 36 15 45 1 37 16 18 1 38 16 46 1 39 17 32 1 40 18 23 1 41 18 47 1 42 20 24 1 43 20 48 1 44 20 49 1 45 21 24 2 46 21 26 1 47 22 28 1 48 22 50 1 49 22 51 1 50 23 29 1 51 23 52 1 52 23 53 1 53 24 54 1 54 25 55 1 55 25 56 1 56 25 57 1 57 26 31 1 58 26 58 1 59 26 59 1 60 27 60 1 61 27 61 1 62 27 62 1 63 28 31 1 64 28 63 1 65 28 64 1 66 29 30 1 67 29 34 1 68 29 65 1 69 30 66 1 70 30 67 1 71 31 68 1 72 32 69 1 73 32 70 1 74 32 71 1 75 33 35 1 76 34 72 1 77 34 73 1 78 34 74 1 79 35 75 1 80 35 76 1 81 35 77 1 82 36 37 1 83 37 78 1 84 37 79 1 85 37 80 1 @SUBSTRUCTURE 1 noname 1