@MOLECULE 50314336 82 88 1 SMALL USER_CHARGES @ATOM 1 O1 2.0108 -1.3306 0.0161 O.2 1 noname -0.2814 2 C1 1.3915 -0.2742 -0.2346 C.2 1 noname 0.1034 3 C2 0.1863 0.2949 0.3183 C.2 1 noname 0.0282 4 C3 1.6378 0.7892 -1.1734 C.2 1 noname 0.0581 5 C4 -0.2044 1.4569 -0.3580 C.2 1 noname 0.0458 6 C5 -0.5774 -0.1889 1.3844 C.2 1 noname 0.0207 7 O2 0.6728 1.7229 -1.3319 O.3 1 noname -0.1846 8 C6 2.8018 0.8511 -1.8173 C.2 1 noname 0.0299 9 C7 -1.3673 2.2229 -0.0584 C.2 1 noname -0.0014 10 C8 -1.7548 0.5709 1.7286 C.2 1 noname -0.0134 11 C9 3.2826 1.8666 -2.6372 C.2 1 noname -0.0168 12 C10 -2.1452 1.7417 1.0188 C.2 1 noname -0.0026 13 N1 -2.6013 0.2863 2.7445 N.3 1 noname -0.1269 14 C11 4.4360 1.8683 -3.4150 C.2 1 noname -0.0337 15 C12 2.7453 3.1604 -2.7359 C.2 1 noname -0.0980 16 C13 -2.0839 -0.3584 3.8644 C.2 1 noname 0.1208 17 C14 5.4364 0.9000 -3.7988 C.2 1 noname -0.0062 18 C15 4.5651 3.1939 -3.8700 C.2 1 noname 0.0770 19 N2 3.5335 3.9485 -3.4788 N.3 1 noname -0.0242 20 O3 -0.8480 -0.5399 3.9088 O.2 1 noname -0.2543 21 N3 -2.8417 -0.8159 4.9382 N.3 1 noname -0.1180 22 N4 5.3734 -0.4487 -3.4783 N.3 1 noname -0.1279 23 C16 6.5343 1.3683 -4.5937 C.2 1 noname -0.0626 24 N5 5.6371 3.5865 -4.6103 N.2 1 noname -0.2869 25 C17 3.3175 5.3072 -3.7875 C.3 1 noname -0.0597 26 C18 -2.2032 -1.4521 5.9556 C.2 1 noname 0.0128 27 C19 4.1946 -1.2264 -3.8499 C.3 1 noname 0.0038 28 C20 6.5154 -1.1277 -2.8726 C.3 1 noname 0.0038 29 C21 6.6309 2.7243 -4.9830 C.2 1 noname -0.0081 30 C22 -3.0557 -1.8427 7.0230 C.2 1 noname 0.0221 31 C23 -0.7930 -1.7600 6.0627 C.2 1 noname -0.0159 32 C24 4.4466 -2.7273 -4.2080 C.3 1 noname -0.0288 33 C25 7.0469 -2.2158 -3.8542 C.3 1 noname -0.0288 34 N6 -2.4740 -2.4875 8.0869 N.2 1 noname -0.2473 35 C26 -0.2059 -2.4242 7.1634 C.2 1 noname -0.0194 36 C27 5.9320 -3.0729 -4.5499 C.3 1 noname 0.0353 37 C28 -1.1274 -2.7784 8.1855 C.2 1 noname -0.0041 38 C29 6.1246 -4.5532 -4.1739 C.2 1 noname 0.0439 39 O4 5.4930 -5.1588 -3.2813 O.2 1 noname -0.2942 40 N7 7.1420 -5.1313 -5.0071 N.3 1 noname -0.0682 41 C30 7.4761 -6.5625 -4.7844 C.3 1 noname 0.0307 42 C31 7.7978 -4.3712 -5.9971 C.3 1 noname -0.0054 43 C32 8.5352 -6.9436 -5.7485 C.2 1 noname -0.0283 44 C33 9.0092 -8.3073 -5.6994 C.2 1 noname -0.0180 45 C34 9.0634 -5.9795 -6.6943 C.2 1 noname -0.0180 46 C35 10.0285 -8.6731 -6.6276 C.2 1 noname -0.0006 47 C36 10.0713 -6.3917 -7.5920 C.2 1 noname -0.0006 48 N8 10.4928 -7.7004 -7.5095 N.2 1 noname -0.2537 49 H1 -0.2760 -1.0948 1.9103 H 1 noname 0.0648 50 H2 3.4296 -0.0252 -1.6555 H 1 noname 0.0658 51 H3 -1.6435 3.1177 -0.6163 H 1 noname 0.0651 52 H4 -3.0513 2.2765 1.3036 H 1 noname 0.0640 53 H5 -3.5752 0.5435 2.6703 H 1 noname 0.1385 54 H6 1.8180 3.5141 -2.2852 H 1 noname 0.0798 55 H7 -3.8427 -0.6877 4.9786 H 1 noname 0.1385 56 H8 7.3148 0.6763 -4.9099 H 1 noname 0.0655 57 H9 3.2265 5.8795 -2.8643 H 1 noname 0.0436 58 H10 4.1584 5.6860 -4.3684 H 1 noname 0.0436 59 H11 2.4005 5.4065 -4.3684 H 1 noname 0.0436 60 H12 3.5797 -1.2179 -2.9499 H 1 noname 0.0435 61 H13 3.8367 -0.7431 -4.7590 H 1 noname 0.0435 62 H14 7.2880 -0.3663 -2.7654 H 1 noname 0.0435 63 H15 6.1233 -1.6341 -1.9906 H 1 noname 0.0435 64 H16 7.4685 3.1037 -5.5682 H 1 noname 0.0840 65 H17 -4.1290 -1.6525 7.0257 H 1 noname 0.0856 66 H18 -0.1228 -1.4698 5.2536 H 1 noname 0.0640 67 H19 4.2142 -3.2892 -3.3034 H 1 noname 0.0287 68 H20 3.8835 -2.9105 -5.1232 H 1 noname 0.0287 69 H21 7.5430 -1.6682 -4.6556 H 1 noname 0.0287 70 H22 7.6146 -2.9125 -3.2375 H 1 noname 0.0287 71 H23 0.8605 -2.6432 7.2188 H 1 noname 0.0639 72 H24 6.0655 -2.8645 -5.6114 H 1 noname 0.0398 73 H25 -0.7871 -3.2951 9.0829 H 1 noname 0.0839 74 H26 7.9097 -6.6393 -3.7873 H 1 noname 0.0486 75 H27 6.5891 -7.1425 -5.0391 H 1 noname 0.0486 76 H28 8.4382 -3.6290 -5.5205 H 1 noname 0.0399 77 H29 8.4050 -5.0299 -6.6181 H 1 noname 0.0399 78 H30 7.0573 -3.8671 -6.6181 H 1 noname 0.0399 79 H31 8.6129 -9.0327 -4.9889 H 1 noname 0.0642 80 H32 8.7048 -4.9508 -6.7303 H 1 noname 0.0642 81 H33 10.4457 -9.6795 -6.6624 H 1 noname 0.0839 82 H34 10.5116 -5.7187 -8.3278 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 7 1 10 6 10 2 11 8 11 1 12 9 12 2 13 10 13 1 14 10 12 1 15 11 14 1 16 11 15 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 16 20 2 22 16 21 1 23 17 22 1 24 17 23 1 25 18 24 2 26 18 19 1 27 19 25 1 28 21 26 1 29 22 27 1 30 22 28 1 31 23 29 2 32 24 29 1 33 26 30 2 34 26 31 1 35 27 32 1 36 28 33 1 37 30 34 1 38 31 35 2 39 32 36 1 40 33 36 1 41 34 37 2 42 35 37 1 43 36 38 1 44 38 39 2 45 38 40 1 46 40 41 1 47 40 42 1 48 41 43 1 49 43 44 2 50 43 45 1 51 44 46 1 52 45 47 2 53 46 48 2 54 47 48 1 55 6 49 1 56 8 50 1 57 9 51 1 58 12 52 1 59 13 53 1 60 15 54 1 61 21 55 1 62 23 56 1 63 25 57 1 64 25 58 1 65 25 59 1 66 27 60 1 67 27 61 1 68 28 62 1 69 28 63 1 70 29 64 1 71 30 65 1 72 31 66 1 73 32 67 1 74 32 68 1 75 33 69 1 76 33 70 1 77 35 71 1 78 36 72 1 79 37 73 1 80 41 74 1 81 41 75 1 82 42 76 1 83 42 77 1 84 42 78 1 85 44 79 1 86 45 80 1 87 46 81 1 88 47 82 1 @SUBSTRUCTURE 1 noname 1