@MOLECULE 174469 73 78 1 SMALL USER_CHARGES @ATOM 1 O1 5.0060 3.4079 -1.0626 O.3 1 noname -0.3783 2 C1 3.9937 3.7277 -0.0648 C.3 1 noname 0.0625 3 C2 4.5307 2.7349 -2.2690 C.3 1 noname 0.0600 4 C3 3.2342 2.4382 0.3851 C.3 1 noname 0.0380 5 C4 3.4873 1.6096 -1.9975 C.3 1 noname 0.0299 6 N1 3.4782 1.3375 -0.5749 N.3 1 noname -0.0528 7 C5 3.6263 2.2404 1.8671 C.3 1 noname -0.0468 8 C6 3.7642 0.0500 -0.2304 C.2 1 noname 0.0954 9 N2 4.8413 -0.6130 -0.7345 N.2 1 noname -0.2299 10 N3 2.9641 -0.5929 0.6556 N.2 1 noname -0.2366 11 C7 5.1435 -1.8633 -0.3326 C.2 1 noname 0.0515 12 C8 3.1893 -1.8515 1.0965 C.2 1 noname 0.0567 13 N4 6.2421 -2.5009 -0.8251 N.2 1 noname -0.2032 14 C9 4.3431 -2.5317 0.6458 C.2 1 noname -0.0106 15 N5 2.2697 -2.3226 1.9917 N.3 1 noname -0.0852 16 C10 6.6432 -3.7411 -0.4103 C.2 1 noname 0.0303 17 C11 4.7293 -3.8009 1.1311 C.2 1 noname -0.0133 18 C12 2.4598 -2.3030 3.4543 C.3 1 noname 0.0365 19 C13 1.0284 -2.7615 1.3981 C.3 1 noname 0.0284 20 C14 7.8110 -4.3358 -1.0109 C.2 1 noname -0.0290 21 C15 5.8860 -4.3967 0.6098 C.2 1 noname -0.0091 22 C16 1.1313 -1.9707 4.2046 C.3 1 noname 0.0625 23 C17 3.5510 -1.3918 4.0587 C.3 1 noname -0.0469 24 C18 -0.1541 -1.9810 2.0491 C.3 1 noname 0.0599 25 C19 8.8760 -3.4806 -1.4714 C.2 1 noname -0.0311 26 C20 7.8971 -5.7703 -1.1716 C.2 1 noname -0.0311 27 O2 0.0964 -1.3897 3.3618 O.3 1 noname -0.3783 28 C21 10.0325 -4.0457 -2.0728 C.2 1 noname -0.0442 29 C22 9.0262 -6.3507 -1.7723 C.2 1 noname -0.0442 30 C23 10.0687 -5.4677 -2.1908 C.2 1 noname -0.0384 31 C24 11.2492 -6.1339 -2.7214 C.3 1 noname 0.0235 32 N6 12.2936 -6.3126 -1.6927 N.3 1 noname -0.2963 33 C25 13.4542 -6.9278 -2.3273 C.3 1 noname 0.0247 34 C26 11.9873 -7.3340 -0.6654 C.3 1 noname 0.0012 35 C27 14.2994 -7.2807 -1.0851 C.3 1 noname 0.0680 36 C28 13.3076 -7.6605 0.0089 C.3 1 noname -0.0129 37 O3 15.1300 -8.3944 -1.3786 O.3 1 noname -0.3916 38 H1 4.5477 4.1040 0.7952 H 1 noname 0.0582 39 H2 3.2794 4.3721 -0.5773 H 1 noname 0.0582 40 H3 4.0198 3.5144 -2.8342 H 1 noname 0.0580 41 H4 5.4178 2.2547 -2.6821 H 1 noname 0.0580 42 H5 2.1457 2.4453 0.3290 H 1 noname 0.0493 43 H6 2.4964 1.9986 -2.2321 H 1 noname 0.0459 44 H7 3.8401 0.6945 -2.4730 H 1 noname 0.0459 45 H8 3.6848 1.1747 2.0883 H 1 noname 0.0247 46 H9 4.5957 2.7035 2.0514 H 1 noname 0.0247 47 H10 2.8749 2.7035 2.5066 H 1 noname 0.0247 48 H11 4.1442 -4.3122 1.8955 H 1 noname 0.0632 49 H12 2.8180 -3.3285 3.5446 H 1 noname 0.0492 50 H13 1.0889 -2.4726 0.3488 H 1 noname 0.0459 51 H14 0.9311 -3.8128 1.6691 H 1 noname 0.0459 52 H15 6.1959 -5.3674 0.9969 H 1 noname 0.0645 53 H16 0.7074 -2.9175 4.5393 H 1 noname 0.0582 54 H17 1.3600 -1.1894 4.9294 H 1 noname 0.0582 55 H18 3.4990 -1.4353 5.1466 H 1 noname 0.0247 56 H19 4.5324 -1.7318 3.7280 H 1 noname 0.0247 57 H20 3.3915 -0.3655 3.7280 H 1 noname 0.0247 58 H21 -0.3490 -1.1214 1.4077 H 1 noname 0.0580 59 H22 -0.9417 -2.7107 2.2367 H 1 noname 0.0580 60 H23 8.8063 -2.3981 -1.3640 H 1 noname 0.0629 61 H24 7.0955 -6.4269 -0.8334 H 1 noname 0.0629 62 H25 10.8515 -3.4193 -2.4262 H 1 noname 0.0626 63 H26 9.0900 -7.4305 -1.9068 H 1 noname 0.0626 64 H27 10.9249 -7.1337 -3.0102 H 1 noname 0.0481 65 H28 11.6640 -5.4582 -3.4694 H 1 noname 0.0481 66 H29 13.1224 -7.8456 -2.8126 H 1 noname 0.0457 67 H30 13.9651 -6.1588 -2.9067 H 1 noname 0.0457 68 H31 11.3414 -6.8609 0.0743 H 1 noname 0.0431 69 H32 11.6502 -8.2269 -1.1919 H 1 noname 0.0431 70 H33 14.9919 -6.4957 -0.7812 H 1 noname 0.0614 71 H34 13.4423 -6.9814 0.8507 H 1 noname 0.0306 72 H35 13.3583 -8.7382 0.1645 H 1 noname 0.0306 73 H36 15.4290 -8.7953 -0.5591 H 1 noname 0.2104 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 29 30 1 35 30 31 1 36 31 32 1 37 32 33 1 38 32 34 1 39 35 33 1 40 34 36 1 41 35 37 1 42 35 36 1 43 2 38 1 44 2 39 1 45 3 40 1 46 3 41 1 47 4 42 1 48 5 43 1 49 5 44 1 50 7 45 1 51 7 46 1 52 7 47 1 53 17 48 1 54 18 49 1 55 19 50 1 56 19 51 1 57 21 52 1 58 22 53 1 59 22 54 1 60 23 55 1 61 23 56 1 62 23 57 1 63 24 58 1 64 24 59 1 65 25 60 1 66 26 61 1 67 28 62 1 68 29 63 1 69 31 64 1 70 31 65 1 71 33 66 1 72 33 67 1 73 34 68 1 74 34 69 1 75 35 70 1 76 36 71 1 77 36 72 1 78 37 73 1 @SUBSTRUCTURE 1 noname 1