@MOLECULE 222575 82 86 1 SMALL USER_CHARGES @ATOM 1 O1 1.3454 4.3792 3.0551 O.2 1 noname -0.2544 2 C1 1.7584 5.2004 2.2080 C.2 1 noname 0.1197 3 N1 1.9958 6.5048 2.7269 N.3 1 noname -0.1327 4 N2 1.9044 4.6716 0.9195 N.3 1 noname -0.1236 5 C2 1.5683 6.8323 3.9974 C.2 1 noname -0.0525 6 C3 1.4173 3.4269 0.6448 C.2 1 noname -0.0045 7 C4 1.9962 8.0884 4.5299 C.2 1 noname -0.0357 8 C5 0.7198 5.9611 4.7752 C.2 1 noname -0.0357 9 C6 2.2785 2.7332 -0.2540 C.2 1 noname -0.0220 10 C7 0.2037 2.8583 1.1964 C.2 1 noname -0.0220 11 C8 1.5850 8.4537 5.8541 C.2 1 noname -0.0584 12 C9 0.3141 6.3119 6.0722 C.2 1 noname -0.0584 13 C10 1.9275 1.4118 -0.6233 C.2 1 noname -0.0130 14 C11 -0.1330 1.5452 0.8149 C.2 1 noname -0.0130 15 C12 0.7520 7.5577 6.6321 C.2 1 noname -0.0308 16 C13 0.7285 0.8352 -0.0917 C.2 1 noname -0.0182 17 N3 0.3298 7.8713 7.9301 N.3 1 noname -0.1341 18 C14 0.3612 -0.4639 -0.5111 C.2 1 noname 0.0661 19 C15 -0.4528 9.0560 8.2489 C.3 1 noname 0.0159 20 C16 0.5378 6.9576 9.0519 C.3 1 noname 0.0159 21 N4 -0.7803 -1.0293 -0.0224 N.2 1 noname -0.2063 22 N5 1.0604 -1.2075 -1.4365 N.2 1 noname -0.2021 23 C17 -1.7694 8.8046 9.0721 C.3 1 noname 0.0112 24 C18 -0.8209 6.4021 9.6116 C.3 1 noname 0.0112 25 C19 -1.2463 -2.2405 -0.4187 C.2 1 noname 0.0833 26 C20 0.6794 -2.4458 -1.8679 C.2 1 noname 0.0903 27 N6 -1.9847 7.3468 9.4586 N.3 1 noname -0.3037 28 N7 -2.4634 -2.5773 0.0872 N.3 1 noname -0.0791 29 C21 -0.5126 -3.0122 -1.3614 C.2 1 noname 0.0826 30 C22 1.4526 -3.1394 -2.7917 C.2 1 noname 0.1305 31 C23 -2.8281 7.2781 10.6508 C.3 1 noname -0.0132 32 C24 -2.5657 -3.4070 1.2744 C.3 1 noname 0.0282 33 C25 -3.6149 -1.9095 -0.4850 C.3 1 noname 0.0282 34 O2 -0.9359 -4.2321 -1.7552 O.3 1 noname -0.2492 35 O3 2.1311 -2.5132 -3.6344 O.2 1 noname -0.2433 36 O4 1.4706 -4.4892 -2.7788 O.3 1 noname -0.1973 37 C26 -3.6760 -2.9016 2.2553 C.3 1 noname 0.0599 38 C27 -4.3184 -1.0703 0.6303 C.3 1 noname 0.0599 39 C28 -1.7760 -4.0973 -2.8921 C.3 1 noname 0.0508 40 C29 2.2604 -5.1977 -3.7225 C.3 1 noname 0.0540 41 O5 -4.0734 -1.5161 2.0062 O.3 1 noname -0.3786 42 C30 -2.2557 -5.4799 -3.3385 C.3 1 noname -0.0410 43 C31 2.1032 -6.7021 -3.4921 C.3 1 noname -0.0409 44 H1 2.4753 7.2093 2.1848 H 1 noname 0.1385 45 H2 2.3633 5.1906 0.1846 H 1 noname 0.1385 46 H3 2.6238 8.7545 3.9378 H 1 noname 0.0639 47 H4 0.3750 5.0095 4.3709 H 1 noname 0.0639 48 H5 3.1808 3.2006 -0.6481 H 1 noname 0.0639 49 H6 -0.4415 3.4063 1.8830 H 1 noname 0.0639 50 H7 1.9048 9.4100 6.2681 H 1 noname 0.0639 51 H8 -0.3271 5.6315 6.6326 H 1 noname 0.0639 52 H9 2.5676 0.8497 -1.3033 H 1 noname 0.0630 53 H10 -1.0397 1.0889 1.2123 H 1 noname 0.0630 54 H11 0.2110 9.6440 8.8828 H 1 noname 0.0448 55 H12 -0.7556 9.4384 7.2741 H 1 noname 0.0448 56 H13 1.0888 6.1166 8.6310 H 1 noname 0.0448 57 H14 0.9898 7.5694 9.8326 H 1 noname 0.0448 58 H15 -1.6494 9.3363 10.0161 H 1 noname 0.0443 59 H16 -2.5993 9.0507 8.4097 H 1 noname 0.0443 60 H17 -1.0784 5.5374 9.0000 H 1 noname 0.0443 61 H18 -0.6903 6.2889 10.6878 H 1 noname 0.0443 62 H19 -3.0099 6.2345 10.9077 H 1 noname 0.0394 63 H20 -2.3251 7.7743 11.4808 H 1 noname 0.0394 64 H21 -3.7782 7.7743 10.4528 H 1 noname 0.0394 65 H22 -2.8739 -4.3849 0.9047 H 1 noname 0.0459 66 H23 -1.6056 -3.2923 1.7775 H 1 noname 0.0459 67 H24 -3.2144 -1.2196 -1.2279 H 1 noname 0.0459 68 H25 -4.2937 -2.7057 -0.7906 H 1 noname 0.0459 69 H26 -4.5738 -3.4871 2.0569 H 1 noname 0.0580 70 H27 -3.2430 -2.8898 3.2556 H 1 noname 0.0580 71 H28 -3.8842 -0.0713 0.5919 H 1 noname 0.0580 72 H29 -5.3915 -1.2039 0.4933 H 1 noname 0.0580 73 H30 -2.6432 -3.5339 -2.5477 H 1 noname 0.0569 74 H31 -1.1391 -3.6910 -3.6778 H 1 noname 0.0569 75 H32 1.8336 -4.9589 -4.6966 H 1 noname 0.0570 76 H33 3.2926 -4.9279 -3.4988 H 1 noname 0.0570 77 H34 -2.4680 -6.0915 -2.4615 H 1 noname 0.0254 78 H35 -3.1613 -5.3748 -3.9359 H 1 noname 0.0254 79 H36 -1.4797 -5.9584 -3.9359 H 1 noname 0.0254 80 H37 2.0819 -6.9054 -2.4214 H 1 noname 0.0254 81 H38 1.1726 -7.0437 -3.9454 H 1 noname 0.0254 82 H39 2.9430 -7.2288 -3.9454 H 1 noname 0.0254 @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 1 31 25 29 2 32 26 30 1 33 26 29 1 34 27 31 1 35 28 32 1 36 28 33 1 37 29 34 1 38 30 35 2 39 30 36 1 40 32 37 1 41 33 38 1 42 34 39 1 43 36 40 1 44 37 41 1 45 38 41 1 46 39 42 1 47 40 43 1 48 3 44 1 49 4 45 1 50 7 46 1 51 8 47 1 52 9 48 1 53 10 49 1 54 11 50 1 55 12 51 1 56 13 52 1 57 14 53 1 58 19 54 1 59 19 55 1 60 20 56 1 61 20 57 1 62 23 58 1 63 23 59 1 64 24 60 1 65 24 61 1 66 31 62 1 67 31 63 1 68 31 64 1 69 32 65 1 70 32 66 1 71 33 67 1 72 33 68 1 73 37 69 1 74 37 70 1 75 38 71 1 76 38 72 1 77 39 73 1 78 39 74 1 79 40 75 1 80 40 76 1 81 42 77 1 82 42 78 1 83 42 79 1 84 43 80 1 85 43 81 1 86 43 82 1 @SUBSTRUCTURE 1 noname 1