@MOLECULE 58100386 85 89 1 SMALL USER_CHARGES @ATOM 1 O1 0.2856 -3.9216 0.5418 O.3 1 noname -0.1999 2 O2 0.4526 1.7272 -2.5481 O.2 1 noname -0.2702 3 O3 -0.1854 3.1246 1.1021 O.2 1 noname -0.2699 4 N1 1.2403 2.3257 -0.5211 N.3 1 noname -0.0783 5 C1 5.2858 -6.4481 2.0224 C.3 1 noname 0.0156 6 C2 6.9271 -6.5424 4.3038 C.3 1 noname -0.0374 7 C3 5.6598 -6.1130 3.5043 C.3 1 noname -0.0391 8 C4 3.9649 -5.7369 1.7486 C.2 1 noname -0.0603 9 C5 5.2333 -7.9704 1.7542 C.3 1 noname -0.0558 10 C6 6.4033 -6.0592 1.0221 C.3 1 noname -0.0558 11 C7 6.7112 -5.9381 5.6908 C.3 1 noname -0.0601 12 C8 7.0882 -8.0545 4.5128 C.3 1 noname -0.0601 13 C9 8.2532 -5.9631 3.7912 C.3 1 noname -0.0601 14 C10 2.6895 -6.3505 1.9362 C.2 1 noname -0.0497 15 C11 3.9320 -4.3796 1.3255 C.2 1 noname -0.0497 16 C12 1.4884 -5.7244 1.5480 C.2 1 noname -0.0240 17 C13 2.7462 -3.7593 0.9239 C.2 1 noname -0.0240 18 C14 1.4991 -4.4325 0.9860 C.2 1 noname -0.0023 19 C15 2.1278 3.4151 -0.8321 C.2 1 noname -0.0240 20 C16 2.4152 4.4834 0.1061 C.2 1 noname -0.0200 21 C17 2.9254 3.4302 -2.0393 C.2 1 noname -0.0200 22 C18 0.4152 -0.2206 0.3704 C.2 1 noname 0.0455 23 C19 2.1636 4.3547 1.5764 C.3 1 noname 0.0189 24 C20 3.3148 2.1606 -2.7752 C.3 1 noname 0.0189 25 C21 0.6740 -0.0191 -1.0030 C.2 1 noname 0.0066 26 C22 0.2399 -1.5252 0.9158 C.2 1 noname 0.0145 27 C23 0.3540 0.9020 1.2323 C.2 1 noname 0.0169 28 C24 0.3308 -2.6341 0.0506 C.2 1 noname 0.0397 29 C25 0.8422 1.3490 -1.4213 C.2 1 noname 0.1086 30 C26 0.5129 2.1762 0.6455 C.2 1 noname 0.1112 31 C27 3.1269 5.6238 -0.3100 C.2 1 noname -0.0629 32 C28 3.5283 4.6486 -2.4844 C.2 1 noname -0.0629 33 C29 0.8043 -1.1424 -1.8412 C.2 1 noname 0.0083 34 C30 0.5946 -2.4377 -1.3179 C.2 1 noname -0.0022 35 C31 3.1725 3.4530 2.2912 C.3 1 noname -0.0586 36 C32 1.7321 5.5192 2.4787 C.3 1 noname -0.0586 37 C33 2.8093 1.9486 -4.2071 C.3 1 noname -0.0586 38 C34 4.8357 1.9980 -2.7420 C.3 1 noname -0.0586 39 C35 3.6309 5.7437 -1.6079 C.2 1 noname -0.0541 40 C36 0.0386 -1.6853 2.3106 C.2 1 noname -0.0101 41 C37 0.1477 0.7172 2.6040 C.2 1 noname -0.0040 42 C38 0.0089 -0.5650 3.1486 C.2 1 noname -0.0369 43 H1 4.7778 -6.2224 4.1352 H 1 noname 0.0281 44 H2 5.7521 -5.0275 3.4704 H 1 noname 0.0281 45 H3 4.9695 -8.1467 0.7114 H 1 noname 0.0239 46 H4 4.4844 -8.4276 2.4008 H 1 noname 0.0239 47 H5 6.2091 -8.4096 1.9614 H 1 noname 0.0239 48 H6 6.0897 -6.3142 0.0098 H 1 noname 0.0239 49 H7 6.5906 -4.9872 1.0853 H 1 noname 0.0239 50 H8 7.3158 -6.6025 1.2675 H 1 noname 0.0239 51 H9 9.0718 -6.3223 4.4149 H 1 noname 0.0236 52 H10 8.2147 -4.8746 3.8336 H 1 noname 0.0236 53 H11 8.4146 -6.2812 2.7612 H 1 noname 0.0236 54 H12 7.9993 -8.2480 5.0791 H 1 noname 0.0236 55 H13 6.2296 -8.4387 5.0635 H 1 noname 0.0236 56 H14 7.1502 -8.5506 3.5442 H 1 noname 0.0236 57 H15 7.5571 -6.1874 6.3314 H 1 noname 0.0236 58 H16 5.7959 -6.3411 6.1242 H 1 noname 0.0236 59 H17 6.6266 -4.8547 5.6059 H 1 noname 0.0236 60 H18 2.6217 -7.2795 2.3591 H 1 noname 0.0626 61 H19 4.7862 -3.8174 1.2865 H 1 noname 0.0626 62 H20 0.6033 -6.2263 1.6725 H 1 noname 0.0650 63 H21 2.8111 -2.8029 0.5741 H 1 noname 0.0650 64 H22 1.3091 3.6781 1.5871 H 1 noname 0.0347 65 H23 2.8747 1.3407 -2.2076 H 1 noname 0.0347 66 H24 3.3461 6.3846 0.3287 H 1 noname 0.0626 67 H25 3.9240 4.7306 -3.4307 H 1 noname 0.0626 68 H26 1.1052 -1.0561 -2.8169 H 1 noname 0.0631 69 H27 0.6788 -3.2553 -1.9228 H 1 noname 0.0650 70 H28 1.6165 5.1623 3.5021 H 1 noname 0.0236 71 H29 0.7826 5.9207 2.1245 H 1 noname 0.0236 72 H30 2.4906 6.3014 2.4501 H 1 noname 0.0236 73 H31 2.9293 3.4057 3.3526 H 1 noname 0.0236 74 H32 3.1308 2.4511 1.8639 H 1 noname 0.0236 75 H33 4.1759 3.8600 2.1661 H 1 noname 0.0236 76 H34 5.1153 1.0865 -3.2704 H 1 noname 0.0236 77 H35 3.1780 0.9950 -4.5851 H 1 noname 0.0236 78 H36 1.7193 1.9438 -4.2106 H 1 noname 0.0236 79 H37 3.1712 2.7561 -4.8435 H 1 noname 0.0236 80 H38 5.1720 1.9356 -1.7070 H 1 noname 0.0236 81 H39 5.3035 2.8559 -3.2249 H 1 noname 0.0236 82 H40 4.0910 6.6269 -1.8251 H 1 noname 0.0622 83 H41 -0.0894 -2.6017 2.7335 H 1 noname 0.0630 84 H42 0.1065 1.5227 3.2216 H 1 noname 0.0630 85 H43 -0.0993 -0.6796 4.1486 H 1 noname 0.0623 @BOND 1 1 18 1 2 1 28 1 3 2 29 2 4 3 30 2 5 4 19 1 6 4 29 1 7 4 30 1 8 5 7 1 9 5 8 1 10 5 9 1 11 5 10 1 12 6 7 1 13 6 11 1 14 6 12 1 15 6 13 1 16 7 43 1 17 7 44 1 18 8 14 2 19 8 15 1 20 9 45 1 21 9 46 1 22 9 47 1 23 10 48 1 24 10 49 1 25 10 50 1 26 11 57 1 27 11 58 1 28 11 59 1 29 12 54 1 30 12 55 1 31 12 56 1 32 13 51 1 33 13 52 1 34 13 53 1 35 14 16 1 36 14 60 1 37 15 17 2 38 15 61 1 39 16 18 2 40 16 62 1 41 17 18 1 42 17 63 1 43 19 20 2 44 19 21 1 45 20 23 1 46 20 31 1 47 21 24 1 48 21 32 2 49 22 25 2 50 22 26 1 51 22 27 1 52 23 35 1 53 23 36 1 54 23 64 1 55 24 37 1 56 24 38 1 57 24 65 1 58 25 29 1 59 25 33 1 60 26 28 2 61 26 40 1 62 27 30 1 63 27 41 2 64 28 34 1 65 31 39 2 66 31 66 1 67 32 39 1 68 32 67 1 69 33 34 2 70 33 68 1 71 34 69 1 72 35 73 1 73 35 74 1 74 35 75 1 75 36 70 1 76 36 71 1 77 36 72 1 78 37 77 1 79 37 78 1 80 37 79 1 81 38 76 1 82 38 80 1 83 38 81 1 84 39 82 1 85 40 42 2 86 40 83 1 87 41 42 1 88 41 84 1 89 42 85 1 @SUBSTRUCTURE 1 noname 1