@MOLECULE 21057 89 94 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8418 6.4594 6.3335 O.2 1 noname -0.2567 2 C1 -1.6243 7.0430 5.5527 C.2 1 noname 0.1067 3 O2 -3.0493 6.9982 5.6536 O.3 1 noname -0.2022 4 C2 -1.2052 7.8534 4.4268 C.2 1 noname 0.0669 5 C3 -3.4899 8.3367 5.9306 C.3 1 noname 0.1011 6 C4 -0.3433 7.1450 3.7147 C.2 1 noname -0.0799 7 C5 -1.7596 9.2355 4.3601 C.3 1 noname 0.0695 8 C6 -3.3294 9.2970 4.6567 C.3 1 noname 0.0354 9 C7 -4.7195 8.2263 6.8609 C.3 1 noname 0.0741 10 N1 0.4483 7.2203 2.7060 N.3 1 noname -0.1511 11 C8 -1.4403 10.0732 3.0850 C.2 1 noname 0.1807 12 C9 -4.1239 8.9941 3.3930 C.2 1 noname 0.0030 13 C10 -3.6073 10.7516 5.1603 C.3 1 noname -0.0521 14 O3 -4.3478 7.5630 8.0602 O.3 1 noname -0.3818 15 C11 0.7086 8.3379 1.8272 C.3 1 noname 0.0154 16 C12 1.1536 5.9781 2.7614 C.3 1 noname 0.0154 17 O4 -0.6571 11.0466 3.0455 O.2 1 noname -0.2689 18 C13 -2.2310 9.5267 1.8794 C.2 1 noname 0.1418 19 C14 -3.5758 9.0002 2.1230 C.2 1 noname 0.0646 20 C15 -5.5909 8.8203 3.4388 C.3 1 noname 0.0903 21 C16 -5.4773 7.4616 8.9147 C.3 1 noname 0.0357 22 C17 1.8317 8.0314 0.8221 C.3 1 noname 0.0117 23 C18 2.6406 6.3288 2.5736 C.3 1 noname 0.0117 24 O5 -1.7396 9.5327 0.7301 O.2 1 noname -0.2743 25 C19 -4.2761 8.5333 0.8755 C.3 1 noname -0.0041 26 O6 -6.3314 8.9351 4.6314 O.3 1 noname -0.2023 27 C20 -6.0879 7.6568 2.5582 C.3 1 noname -0.0136 28 N2 2.9283 7.1860 1.3787 N.3 1 noname -0.2977 29 C21 -5.7316 7.9733 1.0761 C.3 1 noname 0.0033 30 C22 -3.5207 7.4574 0.0471 C.3 1 noname -0.0431 31 C23 -7.3012 9.8684 4.7365 C.2 1 noname 0.1405 32 C24 4.0982 8.0205 1.6478 C.3 1 noname 0.0097 33 C25 -5.7990 6.6049 0.3382 C.3 1 noname 0.0602 34 C26 -6.7379 9.0269 0.5272 C.3 1 noname -0.0565 35 C27 -4.5020 6.3978 -0.4409 C.3 1 noname -0.0258 36 O7 -7.9584 9.9703 5.7949 O.2 1 noname -0.2548 37 C28 -7.5823 10.7587 3.6141 C.3 1 noname 0.0221 38 C29 4.5684 8.6743 0.3469 C.3 1 noname -0.0375 39 C30 3.7279 9.1067 2.6597 C.3 1 noname -0.0375 40 O8 -6.8802 6.3928 -0.5737 O.3 1 noname -0.3924 41 C31 5.7927 9.5476 0.6286 C.3 1 noname -0.0518 42 C32 4.9522 9.9800 2.9413 C.3 1 noname -0.0518 43 C33 5.4225 10.6338 1.6405 C.3 1 noname -0.0532 44 H1 -2.8111 8.8640 6.6009 H 1 noname 0.0643 45 H2 -0.2520 6.1292 4.0993 H 1 noname 0.0756 46 H3 -1.1499 9.6584 5.1585 H 1 noname 0.0450 47 H4 -5.0072 9.2323 7.1662 H 1 noname 0.0594 48 H5 -5.4494 7.5716 6.3847 H 1 noname 0.0594 49 H6 -3.6098 10.7645 6.2502 H 1 noname 0.0241 50 H7 -2.8287 11.4190 4.7908 H 1 noname 0.0241 51 H8 -4.5771 11.0850 4.7908 H 1 noname 0.0241 52 H9 -0.2109 8.4704 1.2570 H 1 noname 0.0447 53 H10 1.0649 9.1349 2.4798 H 1 noname 0.0447 54 H11 1.0111 5.5892 3.7697 H 1 noname 0.0447 55 H12 0.8203 5.3975 1.9012 H 1 noname 0.0447 56 H13 -5.8561 9.8318 3.1312 H 1 noname 0.0658 57 H14 -5.1504 7.4909 9.9541 H 1 noname 0.0529 58 H15 -6.1539 8.2944 8.7230 H 1 noname 0.0529 59 H16 -5.9948 6.5216 8.7230 H 1 noname 0.0529 60 H17 1.3813 7.4319 0.0310 H 1 noname 0.0444 61 H18 2.2995 8.9864 0.5830 H 1 noname 0.0444 62 H19 2.9218 6.9353 3.4345 H 1 noname 0.0444 63 H20 3.1537 5.3869 2.3795 H 1 noname 0.0444 64 H21 -4.2762 9.4963 0.3649 H 1 noname 0.0360 65 H22 -5.5140 6.7759 2.8459 H 1 noname 0.0303 66 H23 -7.1753 7.6469 2.6326 H 1 noname 0.0303 67 H24 -3.1353 7.9529 -0.8440 H 1 noname 0.0274 68 H25 -2.8365 6.9519 0.7286 H 1 noname 0.0274 69 H26 4.8711 7.3663 2.0510 H 1 noname 0.0467 70 H27 -6.0236 5.8523 1.0941 H 1 noname 0.0606 71 H28 -7.2230 9.5348 1.3608 H 1 noname 0.0237 72 H29 -6.2041 9.7565 -0.0817 H 1 noname 0.0237 73 H30 -7.4912 8.5271 -0.0817 H 1 noname 0.0237 74 H31 -4.7143 6.6102 -1.4887 H 1 noname 0.0293 75 H32 -4.1006 5.4264 -0.1522 H 1 noname 0.0293 76 H33 -7.8045 10.1658 2.7268 H 1 noname 0.0336 77 H34 -8.4394 11.3875 3.8549 H 1 noname 0.0336 78 H35 -6.7128 11.3875 3.4225 H 1 noname 0.0336 79 H36 4.9005 7.8687 -0.3080 H 1 noname 0.0282 80 H37 3.7711 9.3444 0.0254 H 1 noname 0.0282 81 H38 2.9889 9.7469 2.1779 H 1 noname 0.0282 82 H39 3.4831 8.5979 3.5921 H 1 noname 0.0282 83 H40 -7.6884 6.2342 -0.0805 H 1 noname 0.2104 84 H41 6.5317 8.9074 1.1104 H 1 noname 0.0267 85 H42 6.0375 10.0564 -0.3038 H 1 noname 0.0267 86 H43 4.6202 10.7856 3.5963 H 1 noname 0.0267 87 H44 5.7495 9.3099 3.2628 H 1 noname 0.0267 88 H45 6.3407 11.1731 1.8733 H 1 noname 0.0266 89 H46 4.5660 11.1681 1.2293 H 1 noname 0.0266 @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 16 23 1 24 18 24 2 25 18 19 1 26 19 25 1 27 20 26 1 28 20 27 1 29 22 28 1 30 23 28 1 31 29 25 1 32 25 30 1 33 26 31 1 34 27 29 1 35 28 32 1 36 33 29 1 37 29 34 1 38 30 35 1 39 31 36 2 40 31 37 1 41 32 38 1 42 32 39 1 43 33 40 1 44 33 35 1 45 38 41 1 46 39 42 1 47 41 43 1 48 42 43 1 49 5 44 1 50 6 45 1 51 7 46 1 52 9 47 1 53 9 48 1 54 13 49 1 55 13 50 1 56 13 51 1 57 15 52 1 58 15 53 1 59 16 54 1 60 16 55 1 61 20 56 1 62 21 57 1 63 21 58 1 64 21 59 1 65 22 60 1 66 22 61 1 67 23 62 1 68 23 63 1 69 25 64 1 70 27 65 1 71 27 66 1 72 30 67 1 73 30 68 1 74 32 69 1 75 33 70 1 76 34 71 1 77 34 72 1 78 34 73 1 79 35 74 1 80 35 75 1 81 37 76 1 82 37 77 1 83 37 78 1 84 38 79 1 85 38 80 1 86 39 81 1 87 39 82 1 88 40 83 1 89 41 84 1 90 41 85 1 91 42 86 1 92 42 87 1 93 43 88 1 94 43 89 1 @SUBSTRUCTURE 1 noname 1