@MOLECULE 91667666 59 60 1 SMALL USER_CHARGES @ATOM 1 O1 -3.4871 -0.1470 3.3395 O.3 1 noname -0.3328 2 O2 -1.7347 -0.9405 4.6936 O.3 1 noname -0.2396 3 O3 -0.9884 2.3543 1.1512 O.3 1 noname -0.3873 4 O4 -3.7340 1.2342 0.3207 O.3 1 noname -0.3869 5 O5 -0.8273 2.2714 4.0259 O.3 1 noname -0.3849 6 O6 -2.9121 -2.8910 2.5571 O.3 1 noname -0.2098 7 O7 -1.3840 -1.9248 1.2810 O.2 1 noname -0.2442 8 O8 -1.9927 -0.2332 7.4438 O.3 1 noname -0.2623 9 O9 1.3270 0.2608 9.5838 O.3 1 noname -0.2238 10 O10 0.1822 1.6880 8.8014 O.2 1 noname -0.2543 11 O11 1.3227 -0.5853 2.3424 O.2 1 noname -0.2862 12 N1 2.9519 0.7022 1.7538 N.3 1 noname -0.0610 13 N2 0.3325 0.5251 8.8243 N.2 1 noname -0.1963 14 N3 5.6741 -0.7794 2.6812 N.1 1 noname -0.1776 15 C1 -2.0048 1.7408 1.9528 C.3 1 noname 0.1139 16 C2 -2.7018 0.6339 1.0982 C.3 1 noname 0.1186 17 C3 -1.3666 1.2029 3.2589 C.3 1 noname 0.1338 18 C4 -3.2706 -0.5516 1.9582 C.3 1 noname 0.1743 19 C5 -2.3097 0.2700 4.1081 C.3 1 noname 0.1929 20 C6 -2.4785 -1.8105 1.8829 C.2 1 noname 0.1515 21 C7 -0.6650 -0.7766 5.5453 C.2 1 noname 0.0420 22 C8 0.6017 -1.1593 5.0529 C.2 1 noname -0.0092 23 C9 -0.7651 -0.2889 6.8671 C.2 1 noname 0.0734 24 C10 1.7817 -0.6303 5.6189 C.2 1 noname -0.0324 25 C11 0.4250 0.1001 7.5614 C.2 1 noname 0.0528 26 C12 1.6899 -0.0253 6.9015 C.2 1 noname 0.0007 27 C13 3.0121 -0.7030 4.9558 C.2 1 noname 0.0193 28 C14 3.2717 -0.5355 3.6213 C.2 1 noname 0.0771 29 C15 2.5565 0.6875 0.4005 C.3 1 noname 0.0033 30 C16 3.8750 1.6665 2.2082 C.3 1 noname 0.0033 31 C17 2.4505 -0.2001 2.6082 C.2 1 noname 0.0484 32 C18 3.5011 -0.2139 -0.3970 C.3 1 noname -0.0519 33 C19 3.1212 2.9113 2.6805 C.3 1 noname -0.0519 34 C20 4.6098 -0.6714 3.0977 C.1 1 noname 0.0923 35 H1 -2.7438 2.5167 2.2242 H 1 noname 0.0658 36 H2 -1.9903 0.2710 0.3537 H 1 noname 0.0662 37 H3 -0.5438 0.6009 2.9455 H 1 noname 0.0682 38 H4 -4.2740 -0.7903 1.5994 H 1 noname 0.0743 39 H5 -2.7085 0.8806 4.9438 H 1 noname 0.0956 40 H6 -1.3968 2.7523 0.3543 H 1 noname 0.2106 41 H7 -3.3456 1.9133 -0.2694 H 1 noname 0.2107 42 H8 -0.4282 1.9151 4.8470 H 1 noname 0.2108 43 H9 0.6564 -1.8232 4.2725 H 1 noname 0.0657 44 H10 -2.2971 -3.6497 2.6300 H 1 noname 0.2214 45 H11 2.5273 0.3556 7.3490 H 1 noname 0.0663 46 H12 3.7722 -0.8142 5.5966 H 1 noname 0.0644 47 H13 -2.6657 -0.5621 6.8119 H 1 noname 0.2184 48 H14 1.5385 0.3055 0.3236 H 1 noname 0.0432 49 H15 2.5958 1.7003 -0.0006 H 1 noname 0.0432 50 H16 4.4521 1.2551 3.0363 H 1 noname 0.0432 51 H17 4.5484 1.9364 1.3947 H 1 noname 0.0432 52 H18 3.1954 -0.2253 -1.4432 H 1 noname 0.0243 53 H19 3.4618 -1.2267 0.0040 H 1 noname 0.0243 54 H20 4.5191 0.1681 -0.3201 H 1 noname 0.0243 55 H21 3.8347 3.6567 3.0317 H 1 noname 0.0243 56 H22 2.4477 2.6414 3.4940 H 1 noname 0.0243 57 H23 2.5441 3.3226 1.8524 H 1 noname 0.0243 58 H24 1.4664 -0.7087 9.6140 H 1 noname 0.2597 59 H25 -0.4234 0.1234 9.1944 H 1 noname 0.2776 @BOND 1 1 18 1 2 1 19 1 3 19 2 1 4 2 21 1 5 15 3 1 6 3 40 1 7 16 4 1 8 4 41 1 9 17 5 1 10 5 42 1 11 6 20 1 12 6 44 1 13 7 20 2 14 8 23 1 15 8 47 1 16 9 13 1 17 9 58 1 18 10 13 2 19 11 31 2 20 12 29 1 21 12 30 1 22 12 31 1 23 13 25 1 24 13 59 1 25 14 34 3 26 15 16 1 27 15 17 1 28 15 35 1 29 16 18 1 30 16 36 1 31 17 19 1 32 17 37 1 33 18 20 1 34 18 38 1 35 19 39 1 36 21 22 2 37 21 23 1 38 22 24 1 39 22 43 1 40 23 25 2 41 24 26 2 42 24 27 1 43 25 26 1 44 26 45 1 45 27 28 2 46 27 46 1 47 28 31 1 48 28 34 1 49 29 32 1 50 29 48 1 51 29 49 1 52 30 33 1 53 30 50 1 54 30 51 1 55 32 52 1 56 32 53 1 57 32 54 1 58 33 55 1 59 33 56 1 60 33 57 1 @SUBSTRUCTURE 1 noname 1