@MOLECULE 21049 101 106 1 SMALL USER_CHARGES @ATOM 1 O1 2.1407 1.6482 -1.6097 O.2 1 noname -0.2567 2 C1 2.8470 2.1221 -0.6937 C.2 1 noname 0.1066 3 O2 3.4468 1.3406 0.3515 O.3 1 noname -0.2022 4 C2 3.1614 3.5195 -0.5535 C.2 1 noname 0.0666 5 C3 4.8700 1.4233 0.1741 C.3 1 noname 0.1011 6 C4 2.0204 4.2245 -0.5275 C.2 1 noname -0.0814 7 C5 4.6202 3.8416 -0.4400 C.3 1 noname 0.0695 8 C6 5.4271 2.8747 0.5564 C.3 1 noname 0.0354 9 C7 5.4657 0.0520 0.5843 C.3 1 noname 0.0741 10 N1 1.6404 5.4798 -0.4974 N.3 1 noname -0.1552 11 C8 4.9857 5.3257 -0.1423 C.2 1 noname 0.1807 12 C9 5.3122 3.3498 2.0020 C.2 1 noname 0.0030 13 C10 6.9291 2.9024 0.0990 C.3 1 noname -0.0521 14 O3 4.9190 -0.9671 -0.2396 O.3 1 noname -0.3818 15 C11 2.3311 6.5875 -0.9950 C.3 1 noname 0.0034 16 C12 1.1219 5.7834 0.7782 C.3 1 noname -0.0090 17 O4 5.4621 6.1252 -0.9768 O.2 1 noname -0.2689 18 C13 4.6769 5.6673 1.3247 C.2 1 noname 0.1418 19 C14 4.8617 4.6221 2.3358 C.2 1 noname 0.0646 20 C15 5.8077 2.5359 3.1319 C.3 1 noname 0.0903 21 C16 5.4646 -2.2231 0.1361 C.3 1 noname 0.0357 22 C17 1.3166 7.7198 -0.8522 C.3 1 noname -0.0272 23 O5 4.2783 6.8073 1.6470 O.2 1 noname -0.2743 24 C18 4.5498 5.0720 3.7407 C.3 1 noname -0.0041 25 O6 6.4266 1.2852 2.9576 O.3 1 noname -0.2023 26 C19 4.8482 2.5383 4.3479 C.3 1 noname -0.0136 27 C20 1.9308 9.0736 -1.2099 C.3 1 noname -0.0005 28 C21 4.7228 3.9984 4.8711 C.3 1 noname 0.0033 29 C22 3.1286 5.6679 3.9377 C.3 1 noname -0.0431 30 C23 7.6925 1.0931 3.3855 C.2 1 noname 0.1405 31 N2 1.1013 10.1836 -0.7763 N.3 1 noname -0.3006 32 C24 3.4171 4.0148 5.7215 C.3 1 noname 0.0602 33 C25 6.0002 4.3551 5.6907 C.3 1 noname -0.0565 34 C26 2.5437 5.1785 5.2570 C.3 1 noname -0.0258 35 O7 8.2426 -0.0186 3.2306 O.2 1 noname -0.2548 36 C27 8.4190 2.1837 4.0292 C.3 1 noname 0.0221 37 C28 1.4882 11.4278 -1.4965 C.3 1 noname 0.0115 38 C29 0.9021 10.1939 0.7164 C.3 1 noname 0.0115 39 O8 3.5464 4.1196 7.1413 O.3 1 noname -0.3924 40 C30 1.3275 12.7174 -0.6237 C.3 1 noname 0.0159 41 C31 1.8364 11.2142 1.4205 C.3 1 noname 0.0159 42 N3 1.7358 12.5698 0.8242 N.3 1 noname -0.1360 43 C32 2.8784 13.2370 1.0364 C.2 1 noname -0.0442 44 C33 3.1410 13.7857 2.2862 C.2 1 noname -0.0560 45 C34 3.8009 13.3804 0.0066 C.2 1 noname -0.0560 46 C35 4.3262 14.4778 2.5063 C.2 1 noname -0.0330 47 C36 4.9861 14.0725 0.2267 C.2 1 noname -0.0330 48 C37 5.2488 14.6212 1.4765 C.2 1 noname -0.0324 49 O9 6.3999 15.2934 1.6902 O.3 1 noname -0.2818 50 C38 7.3989 14.3901 2.1400 C.3 1 noname 0.0423 51 H1 5.1628 1.4260 -0.8758 H 1 noname 0.0643 52 H2 1.1371 3.5858 -0.5324 H 1 noname 0.0756 53 H3 4.8738 3.6687 -1.4859 H 1 noname 0.0450 54 H4 6.5321 0.0615 0.3587 H 1 noname 0.0594 55 H5 5.1241 -0.1809 1.5929 H 1 noname 0.0594 56 H6 7.5759 2.9143 0.9763 H 1 noname 0.0241 57 H7 7.1434 2.0162 -0.4983 H 1 noname 0.0241 58 H8 7.1106 3.7959 -0.4983 H 1 noname 0.0241 59 H9 3.1691 6.7647 -0.3209 H 1 noname 0.0434 60 H10 2.5134 6.3957 -2.0524 H 1 noname 0.0434 61 H11 0.9049 4.8581 1.3119 H 1 noname 0.0398 62 H12 1.8544 6.3634 1.3395 H 1 noname 0.0398 63 H13 0.2054 6.3634 0.6693 H 1 noname 0.0398 64 H14 6.7708 3.0361 3.2333 H 1 noname 0.0658 65 H15 5.4959 -2.2951 1.2233 H 1 noname 0.0529 66 H16 4.8421 -3.0238 -0.2633 H 1 noname 0.0529 67 H17 6.4747 -2.3146 -0.2633 H 1 noname 0.0529 68 H18 0.5398 7.5298 -1.5929 H 1 noname 0.0293 69 H19 1.0602 7.7691 0.2061 H 1 noname 0.0293 70 H20 5.3229 5.8377 3.8047 H 1 noname 0.0360 71 H21 3.8658 2.2452 3.9778 H 1 noname 0.0303 72 H22 5.3302 1.9568 5.1338 H 1 noname 0.0303 73 H23 2.8554 9.1674 -0.6403 H 1 noname 0.0431 74 H24 1.9518 9.1395 -2.2977 H 1 noname 0.0431 75 H25 3.2451 6.7473 4.0346 H 1 noname 0.0274 76 H26 2.4974 5.2564 3.1501 H 1 noname 0.0274 77 H27 2.9724 3.0231 5.6384 H 1 noname 0.0606 78 H28 5.7776 4.2930 6.7559 H 1 noname 0.0237 79 H29 6.7974 3.6537 5.4445 H 1 noname 0.0237 80 H30 6.3187 5.3681 5.4445 H 1 noname 0.0237 81 H31 2.6611 5.9836 5.9823 H 1 noname 0.0293 82 H32 1.5529 4.7773 5.0436 H 1 noname 0.0293 83 H33 8.3486 2.0781 5.1117 H 1 noname 0.0336 84 H34 9.4661 2.1503 3.7281 H 1 noname 0.0336 85 H35 7.9847 3.1371 3.7281 H 1 noname 0.0336 86 H36 2.5524 11.3154 -1.7040 H 1 noname 0.0444 87 H37 0.7783 11.5109 -2.3194 H 1 noname 0.0444 88 H38 -0.1191 10.5405 0.8749 H 1 noname 0.0444 89 H39 1.2012 9.2037 1.0603 H 1 noname 0.0444 90 H40 3.5814 3.2404 7.5252 H 1 noname 0.2104 91 H41 2.0195 13.4520 -1.0355 H 1 noname 0.0448 92 H42 0.2594 12.9326 -0.5921 H 1 noname 0.0448 93 H43 1.4778 11.3216 2.4442 H 1 noname 0.0448 94 H44 2.8605 10.8914 1.2329 H 1 noname 0.0448 95 H45 2.4176 13.6732 3.0937 H 1 noname 0.0640 96 H46 3.5950 12.9502 -0.9735 H 1 noname 0.0640 97 H47 4.5322 14.9080 3.4864 H 1 noname 0.0650 98 H48 5.7096 14.1850 -0.5809 H 1 noname 0.0650 99 H49 7.4131 14.3773 3.2298 H 1 noname 0.0535 100 H50 7.1785 13.3897 1.7677 H 1 noname 0.0535 101 H51 8.3722 14.7100 1.7677 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 8 5 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 8 12 1 13 8 13 1 14 9 14 1 15 10 15 1 16 10 16 1 17 11 17 2 18 11 18 1 19 12 19 2 20 20 12 1 21 14 21 1 22 15 22 1 23 18 23 2 24 18 19 1 25 19 24 1 26 20 25 1 27 20 26 1 28 22 27 1 29 28 24 1 30 24 29 1 31 25 30 1 32 26 28 1 33 27 31 1 34 32 28 1 35 28 33 1 36 29 34 1 37 30 35 2 38 30 36 1 39 31 37 1 40 31 38 1 41 32 39 1 42 32 34 1 43 37 40 1 44 38 41 1 45 40 42 1 46 41 42 1 47 42 43 1 48 43 44 2 49 43 45 1 50 44 46 1 51 45 47 2 52 46 48 2 53 47 48 1 54 48 49 1 55 49 50 1 56 5 51 1 57 6 52 1 58 7 53 1 59 9 54 1 60 9 55 1 61 13 56 1 62 13 57 1 63 13 58 1 64 15 59 1 65 15 60 1 66 16 61 1 67 16 62 1 68 16 63 1 69 20 64 1 70 21 65 1 71 21 66 1 72 21 67 1 73 22 68 1 74 22 69 1 75 24 70 1 76 26 71 1 77 26 72 1 78 27 73 1 79 27 74 1 80 29 75 1 81 29 76 1 82 32 77 1 83 33 78 1 84 33 79 1 85 33 80 1 86 34 81 1 87 34 82 1 88 36 83 1 89 36 84 1 90 36 85 1 91 37 86 1 92 37 87 1 93 38 88 1 94 38 89 1 95 39 90 1 96 40 91 1 97 40 92 1 98 41 93 1 99 41 94 1 100 44 95 1 101 45 96 1 102 46 97 1 103 47 98 1 104 50 99 1 105 50 100 1 106 50 101 1 @SUBSTRUCTURE 1 noname 1