@MOLECULE 73416461 69 70 1 SMALL USER_CHARGES @ATOM 1 O1 3.9069 1.3608 1.4968 O.2 1 noname -0.2902 2 O2 1.3985 -3.1390 0.4231 O.2 1 noname -0.2888 3 O3 -1.2145 2.2101 -1.1139 O.2 1 noname -0.2898 4 O4 -5.4203 -0.6538 -0.4316 O.2 1 noname -0.2900 5 O5 -1.4604 -0.2690 -2.7085 O.2 1 noname -0.2855 6 O6 -1.0206 -2.1747 -5.4506 O.2 1 noname -0.2914 7 N1 5.0616 -2.1605 1.8815 N.3 1 noname -0.1201 8 N2 2.1786 -1.0396 -0.0170 N.3 1 noname -0.0627 9 N3 6.8713 -2.6346 0.5660 N.2 1 noname -0.2627 10 N4 1.6790 1.1229 1.7464 N.3 1 noname -0.0728 11 N5 6.5813 -3.6693 2.5505 N.3 1 noname -0.1328 12 N6 -2.9562 1.2216 0.0089 N.3 1 noname -0.0664 13 N7 -0.9475 0.0964 1.6792 N.3 1 noname -0.3192 14 N8 -0.6480 -1.5435 -1.0377 N.3 1 noname 0.0429 15 N9 -3.9950 -0.9874 -2.0908 N.3 1 noname -0.0656 16 N10 -4.2554 -3.8885 -2.5806 N.3 1 noname -0.3284 17 N11 0.0196 -2.7731 -3.5696 N.3 1 noname 0.0159 18 N12 0.6244 -0.8245 -4.7874 N.3 1 noname -0.0803 19 C1 4.3622 -1.5607 0.7775 C.3 1 noname 0.0397 20 C2 3.0074 -0.8578 1.1425 C.3 1 noname 0.1038 21 C3 5.3452 -0.8295 -0.2020 C.3 1 noname -0.0154 22 C4 6.5440 -1.7778 -0.5162 C.3 1 noname 0.0434 23 C5 2.9157 0.5954 1.4826 C.2 1 noname 0.0474 24 C6 6.2018 -2.8056 1.6420 C.2 1 noname -0.1391 25 C7 0.7859 1.6315 0.7355 C.3 1 noname 0.0265 26 C8 -0.7263 1.4299 1.0758 C.3 1 noname 0.0920 27 C9 1.4107 -2.1182 -0.3102 C.2 1 noname 0.0287 28 C10 0.5406 -2.0827 -1.3671 C.2 1 noname -0.0034 29 C11 -1.6496 1.6396 -0.0819 C.2 1 noname 0.0495 30 C12 -4.0644 1.2370 -0.9263 C.3 1 noname 0.0850 31 C13 -2.9450 -1.8823 -1.7659 C.3 1 noname 0.1003 32 C14 -4.5408 -0.1545 -1.1705 C.2 1 noname 0.0495 33 C15 -1.6414 -1.1790 -1.8680 C.2 1 noname 0.0763 34 C16 -3.0227 -3.0949 -2.7197 C.3 1 noname 0.0168 35 C17 -3.9564 2.0501 -2.2373 C.3 1 noname -0.0408 36 C18 0.8771 -2.6504 -2.5625 C.2 1 noname -0.0430 37 C19 -0.1043 -1.9363 -4.6257 C.2 1 noname -0.0232 38 H1 4.0585 -2.4567 0.2189 H 1 noname 0.0491 39 H2 2.5933 -1.3881 2.0105 H 1 noname 0.0583 40 H3 4.8170 -0.5681 -1.1272 H 1 noname 0.0302 41 H4 5.7593 0.0926 0.2173 H 1 noname 0.0302 42 H5 4.6821 -2.1693 2.7824 H 1 noname 0.1310 43 H6 6.2468 -2.4591 -1.3136 H 1 noname 0.0516 44 H7 7.4135 -1.1971 -0.8713 H 1 noname 0.0516 45 H8 2.1946 -0.3208 -0.6644 H 1 noname 0.1322 46 H9 1.3542 1.0830 2.6616 H 1 noname 0.1311 47 H10 0.9912 2.6931 0.6202 H 1 noname 0.0454 48 H11 0.9672 1.1774 -0.2435 H 1 noname 0.0454 49 H12 -1.0007 2.1591 1.8388 H 1 noname 0.0573 50 H13 6.3385 -3.5180 3.4666 H 1 noname 0.1267 51 H14 7.0686 -4.4689 2.2991 H 1 noname 0.1267 52 H15 -4.8625 1.7409 -0.3806 H 1 noname 0.0563 53 H16 -3.0467 -2.2473 -0.7432 H 1 noname 0.0580 54 H17 -3.1871 0.8403 0.8701 H 1 noname 0.1318 55 H18 -0.4712 -0.6192 1.1163 H 1 noname 0.1191 56 H19 -1.9495 -0.1030 1.7068 H 1 noname 0.1191 57 H20 -0.8703 -1.5001 -0.0953 H 1 noname 0.1373 58 H21 -4.2611 -0.9013 -3.0246 H 1 noname 0.1319 59 H22 -2.9248 -2.7535 -3.7502 H 1 noname 0.0447 60 H23 -2.1919 -3.7597 -2.4833 H 1 noname 0.0447 61 H24 -4.8786 1.9426 -2.8085 H 1 noname 0.0251 62 H25 -3.7962 3.1019 -2.0004 H 1 noname 0.0251 63 H26 -3.1184 1.6788 -2.8271 H 1 noname 0.0251 64 H27 1.7706 -3.0583 -2.7242 H 1 noname 0.0773 65 H28 -4.2345 -4.6689 -3.2402 H 1 noname 0.1184 66 H29 -5.0653 -3.2973 -2.7779 H 1 noname 0.1184 67 H30 -0.6135 -3.5061 -3.5329 H 1 noname 0.1379 68 H31 1.2957 -0.5858 -4.1271 H 1 noname 0.1285 69 H32 0.4600 -0.2547 -5.5542 H 1 noname 0.1285 @BOND 1 1 23 2 2 2 27 2 3 3 29 2 4 4 32 2 5 5 33 2 6 6 37 2 7 7 19 1 8 7 24 1 9 7 42 1 10 8 20 1 11 8 27 1 12 8 45 1 13 9 22 1 14 9 24 2 15 10 23 1 16 10 25 1 17 10 46 1 18 11 24 1 19 11 50 1 20 11 51 1 21 12 29 1 22 12 30 1 23 12 54 1 24 26 13 1 25 13 55 1 26 13 56 1 27 14 28 1 28 14 33 1 29 14 57 1 30 15 31 1 31 15 32 1 32 15 58 1 33 16 34 1 34 16 65 1 35 16 66 1 36 17 36 1 37 17 37 1 38 17 67 1 39 18 37 1 40 18 68 1 41 18 69 1 42 19 20 1 43 19 21 1 44 19 38 1 45 20 23 1 46 20 39 1 47 21 22 1 48 21 40 1 49 21 41 1 50 22 43 1 51 22 44 1 52 25 26 1 53 25 47 1 54 25 48 1 55 26 29 1 56 26 49 1 57 27 28 1 58 28 36 2 59 30 32 1 60 30 35 1 61 30 52 1 62 31 33 1 63 31 34 1 64 31 53 1 65 34 59 1 66 34 60 1 67 35 61 1 68 35 62 1 69 35 63 1 70 36 64 1 @SUBSTRUCTURE 1 noname 1