@MOLECULE 50315048 83 90 1 SMALL USER_CHARGES @ATOM 1 O1 5.4518 5.4798 2.7385 O.2 1 noname -0.2544 2 C1 5.3854 6.6499 3.1732 C.2 1 noname 0.1197 3 N1 4.4014 6.9936 4.1480 N.3 1 noname -0.1327 4 N2 6.2971 7.6446 2.6926 N.3 1 noname -0.1234 5 C2 3.6718 6.0973 4.8812 C.2 1 noname -0.0525 6 C3 7.4544 7.2899 2.0740 C.2 1 noname -0.0025 7 C4 2.4288 6.5454 5.4307 C.2 1 noname -0.0357 8 C5 4.1147 4.7446 5.1095 C.2 1 noname -0.0357 9 C6 8.2736 6.2531 2.6431 C.2 1 noname -0.0216 10 C7 7.7613 7.9299 0.8277 C.2 1 noname -0.0216 11 C8 1.6238 5.6521 6.1786 C.2 1 noname -0.0584 12 C9 3.3086 3.8440 5.8743 C.2 1 noname -0.0584 13 C10 9.3869 5.7922 1.9205 C.2 1 noname -0.0110 14 C11 8.9043 7.4676 0.1126 C.2 1 noname -0.0110 15 C12 2.0479 4.2897 6.4118 C.2 1 noname -0.0308 16 C13 9.6957 6.3973 0.6588 C.2 1 noname -0.0178 17 N3 1.2497 3.4436 7.1954 N.3 1 noname -0.1341 18 C14 10.8456 5.9351 -0.0416 C.2 1 noname 0.0805 19 C15 0.8177 2.1545 6.7240 C.3 1 noname 0.0157 20 C16 0.8501 3.8468 8.5338 C.3 1 noname 0.0157 21 N4 11.2690 6.5550 -1.1884 N.2 1 noname -0.2415 22 N5 11.6070 4.9091 0.4596 N.2 1 noname -0.2415 23 C17 -0.7353 1.9738 6.8545 C.3 1 noname 0.0084 24 C18 -0.6754 3.7548 8.7561 C.3 1 noname 0.0084 25 C19 12.3730 6.1301 -1.8410 C.2 1 noname 0.0975 26 C20 12.7090 4.4808 -0.1897 C.2 1 noname 0.0975 27 N6 -1.4009 3.0855 7.6057 N.3 1 noname -0.3141 28 N7 13.0290 5.0743 -1.3467 N.2 1 noname -0.2284 29 N8 13.0747 6.7668 -2.8194 N.3 1 noname -0.0496 30 N9 13.6802 3.6820 0.3127 N.3 1 noname -0.0496 31 C21 13.6055 8.0820 -2.6230 C.3 1 noname 0.0412 32 C22 13.7790 6.0904 -3.8753 C.3 1 noname 0.0412 33 C23 14.5125 4.1355 1.3858 C.3 1 noname 0.0412 34 C24 14.3405 2.6295 -0.4071 C.3 1 noname 0.0412 35 C25 13.2669 8.9436 -3.8944 C.3 1 noname 0.0628 36 C26 15.1032 7.6801 -2.5371 C.3 1 noname -0.0332 37 C27 13.4271 6.8065 -5.2267 C.3 1 noname 0.0628 38 C28 15.2217 6.3714 -3.3773 C.3 1 noname -0.0332 39 C29 15.6177 5.0183 0.6792 C.3 1 noname 0.0628 40 C30 15.0691 2.8049 1.9323 C.3 1 noname -0.0332 41 C31 15.4436 3.3556 -1.2732 C.3 1 noname 0.0628 42 C32 14.9526 1.8090 0.7480 C.3 1 noname -0.0332 43 O2 13.6931 8.2479 -5.1187 O.3 1 noname -0.3780 44 O3 16.2286 4.3161 -0.4704 O.3 1 noname -0.3780 45 H1 4.2019 7.9654 4.3373 H 1 noname 0.1385 46 H2 6.1171 8.6333 2.7936 H 1 noname 0.1385 47 H3 2.0937 7.5714 5.2789 H 1 noname 0.0639 48 H4 5.0650 4.4007 4.7013 H 1 noname 0.0639 49 H5 8.0517 5.8186 3.6178 H 1 noname 0.0639 50 H6 7.1464 8.7407 0.4370 H 1 noname 0.0639 51 H7 0.6754 6.0140 6.5758 H 1 noname 0.0639 52 H8 3.6529 2.8243 6.0466 H 1 noname 0.0639 53 H9 9.9957 4.9853 2.3285 H 1 noname 0.0630 54 H10 9.1697 7.9266 -0.8398 H 1 noname 0.0630 55 H11 1.0655 2.1519 5.6625 H 1 noname 0.0447 56 H12 1.2940 1.4411 7.3966 H 1 noname 0.0447 57 H13 1.3165 3.1186 9.1973 H 1 noname 0.0447 58 H14 1.1225 4.8999 8.6027 H 1 noname 0.0447 59 H15 -1.1449 2.0285 5.8459 H 1 noname 0.0441 60 H16 -0.8992 1.0836 7.4618 H 1 noname 0.0441 61 H17 -0.8218 3.1018 9.6165 H 1 noname 0.0441 62 H18 -1.0448 4.7800 8.7807 H 1 noname 0.0441 63 H19 -2.3294 3.3807 7.3394 H 1 noname 0.1223 64 H20 13.2124 8.6172 -1.7587 H 1 noname 0.0496 65 H21 13.5353 5.0356 -4.0028 H 1 noname 0.0496 66 H22 13.9924 4.7007 2.1593 H 1 noname 0.0496 67 H23 13.6820 2.0312 -1.0368 H 1 noname 0.0496 68 H24 12.1817 9.0159 -3.9665 H 1 noname 0.0583 69 H25 13.8718 9.8494 -3.8518 H 1 noname 0.0583 70 H26 15.6820 8.4533 -3.0423 H 1 noname 0.0284 71 H27 15.3186 7.4292 -1.4984 H 1 noname 0.0284 72 H28 14.1164 6.4396 -5.9871 H 1 noname 0.0583 73 H29 12.3512 6.7198 -5.3790 H 1 noname 0.0583 74 H30 15.5019 5.5640 -2.7007 H 1 noname 0.0284 75 H31 15.8370 6.5892 -4.2503 H 1 noname 0.0284 76 H32 15.1177 5.8856 0.2480 H 1 noname 0.0583 77 H33 16.4312 5.1565 1.3915 H 1 noname 0.0583 78 H34 16.1285 2.9512 2.1429 H 1 noname 0.0284 79 H35 14.3984 2.4653 2.7216 H 1 noname 0.0284 80 H36 16.1612 2.5990 -1.5903 H 1 noname 0.0583 81 H37 14.9280 3.9634 -2.0168 H 1 noname 0.0583 82 H38 14.2299 1.0423 1.0273 H 1 noname 0.0284 83 H39 15.9622 1.5243 0.4517 H 1 noname 0.0284 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 2 28 23 27 1 29 24 27 1 30 25 28 2 31 25 29 1 32 26 30 1 33 26 28 1 34 29 31 1 35 29 32 1 36 30 33 1 37 30 34 1 38 31 35 1 39 31 36 1 40 32 37 1 41 32 38 1 42 33 39 1 43 33 40 1 44 34 41 1 45 34 42 1 46 35 43 1 47 36 38 1 48 37 43 1 49 39 44 1 50 40 42 1 51 41 44 1 52 3 45 1 53 4 46 1 54 7 47 1 55 8 48 1 56 9 49 1 57 10 50 1 58 11 51 1 59 12 52 1 60 13 53 1 61 14 54 1 62 19 55 1 63 19 56 1 64 20 57 1 65 20 58 1 66 23 59 1 67 23 60 1 68 24 61 1 69 24 62 1 70 27 63 1 71 31 64 1 72 32 65 1 73 33 66 1 74 34 67 1 75 35 68 1 76 35 69 1 77 36 70 1 78 36 71 1 79 37 72 1 80 37 73 1 81 38 74 1 82 38 75 1 83 39 76 1 84 39 77 1 85 40 78 1 86 40 79 1 87 41 80 1 88 41 81 1 89 42 82 1 90 42 83 1 @SUBSTRUCTURE 1 noname 1