@MOLECULE 50343750 66 69 1 SMALL USER_CHARGES @ATOM 1 O1 8.1511 -5.8751 4.6853 O.2 1 noname -0.2747 2 C1 7.2183 -5.3037 4.0805 C.2 1 noname 0.0382 3 N1 7.1168 -3.9679 4.1144 N.3 1 noname -0.1343 4 N2 6.3197 -6.0268 3.3983 N.3 1 noname -0.0587 5 C2 6.1169 -3.3553 3.4660 C.2 1 noname -0.0036 6 C3 6.6970 -7.2558 2.8194 C.3 1 noname 0.0011 7 C4 6.3445 -2.0388 2.9593 C.2 1 noname -0.0223 8 C5 4.8748 -4.0547 3.3170 C.2 1 noname -0.0223 9 C6 5.4937 -7.8732 2.1040 C.3 1 noname -0.0521 10 C7 5.2779 -1.3836 2.2663 C.2 1 noname -0.0121 11 C8 3.8205 -3.3895 2.6240 C.2 1 noname -0.0121 12 C9 4.0178 -2.0523 2.0946 C.2 1 noname -0.0185 13 C10 2.9639 -1.3816 1.3820 C.2 1 noname 0.0741 14 N3 1.7878 -2.0377 1.2076 N.2 1 noname -0.2279 15 N4 3.0376 -0.1145 0.8559 N.2 1 noname -0.2405 16 C11 0.6942 -1.5163 0.6063 C.2 1 noname 0.0586 17 C12 1.9916 0.4489 0.1720 C.2 1 noname 0.0443 18 N5 -0.4450 -2.2876 0.6880 N.3 1 noname -0.0871 19 C13 0.7971 -0.2166 0.0552 C.2 1 noname 0.0162 20 C14 1.9077 1.7161 -0.5451 C.3 1 noname 0.1105 21 C15 -0.8830 -3.1477 -0.4121 C.3 1 noname 0.0365 22 C16 -1.1009 -2.3493 1.9900 C.3 1 noname 0.0284 23 C17 -0.1861 0.6032 -0.6451 C.3 1 noname 0.0781 24 O2 0.5772 1.7312 -1.1171 O.3 1 noname -0.3639 25 C18 2.9604 1.7436 -1.6616 C.3 1 noname 0.0053 26 C19 2.1230 2.9213 0.3793 C.3 1 noname -0.0299 27 C20 -1.3255 -4.5742 0.0834 C.3 1 noname 0.0625 28 C21 0.2500 -3.2903 -1.4303 C.3 1 noname -0.0469 29 C22 -1.0821 -3.8117 2.5233 C.3 1 noname 0.0599 30 C23 2.7035 0.5901 -2.6334 C.3 1 noname 0.0494 31 O3 -1.0567 -4.8569 1.4910 O.3 1 noname -0.3783 32 O4 3.6775 0.6156 -3.6664 O.3 1 noname -0.3844 33 C24 3.4390 -0.4550 -4.5683 C.3 1 noname 0.0356 34 H1 7.7941 -3.4229 4.6285 H 1 noname 0.1384 35 H2 5.3835 -5.6555 3.3226 H 1 noname 0.1323 36 H3 7.4458 -7.0033 2.0687 H 1 noname 0.0430 37 H4 6.9614 -7.9005 3.6576 H 1 noname 0.0430 38 H5 7.3073 -1.5469 3.0979 H 1 noname 0.0639 39 H6 4.7367 -5.0591 3.7174 H 1 noname 0.0639 40 H7 4.7804 -8.2392 2.8425 H 1 noname 0.0243 41 H8 5.0154 -7.1184 1.4799 H 1 noname 0.0243 42 H9 5.8280 -8.7020 1.4799 H 1 noname 0.0243 43 H10 5.4247 -0.3787 1.8706 H 1 noname 0.0630 44 H11 2.8664 -3.9017 2.4994 H 1 noname 0.0630 45 H12 -1.7300 -2.6157 -0.8453 H 1 noname 0.0492 46 H13 -0.4860 -1.7438 2.6559 H 1 noname 0.0459 47 H14 -2.1397 -2.0745 1.8072 H 1 noname 0.0459 48 H15 -0.5321 0.0475 -1.5166 H 1 noname 0.0620 49 H16 -0.9046 0.9709 0.0874 H 1 noname 0.0620 50 H17 2.8033 2.6659 -2.2209 H 1 noname 0.0323 51 H18 3.9243 1.5489 -1.1914 H 1 noname 0.0323 52 H19 2.0651 2.5971 1.4184 H 1 noname 0.0264 53 H20 3.1046 3.3550 0.1882 H 1 noname 0.0264 54 H21 1.3524 3.6681 0.1882 H 1 noname 0.0264 55 H22 -2.4122 -4.6140 0.0088 H 1 noname 0.0582 56 H23 -0.7153 -5.3008 -0.4531 H 1 noname 0.0582 57 H24 1.1977 -3.4095 -0.9051 H 1 noname 0.0247 58 H25 0.0687 -4.1644 -2.0556 H 1 noname 0.0247 59 H26 0.2909 -2.3984 -2.0556 H 1 noname 0.0247 60 H27 -0.1406 -3.9370 3.0579 H 1 noname 0.0580 61 H28 -2.0282 -3.9671 3.0418 H 1 noname 0.0580 62 H29 2.8706 -0.3451 -2.0991 H 1 noname 0.0567 63 H30 1.7496 0.7719 -3.1285 H 1 noname 0.0567 64 H31 3.2360 -1.3660 -4.0053 H 1 noname 0.0529 65 H32 2.5802 -0.2168 -5.1959 H 1 noname 0.0529 66 H33 4.3176 -0.6039 -5.1959 H 1 noname 0.0529 @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 1 9 7 10 1 10 8 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 20 17 1 21 17 19 1 22 21 18 1 23 18 22 1 24 19 23 1 25 20 24 1 26 20 25 1 27 20 26 1 28 21 27 1 29 21 28 1 30 22 29 1 31 23 24 1 32 25 30 1 33 27 31 1 34 29 31 1 35 30 32 1 36 32 33 1 37 3 34 1 38 4 35 1 39 6 36 1 40 6 37 1 41 7 38 1 42 8 39 1 43 9 40 1 44 9 41 1 45 9 42 1 46 10 43 1 47 11 44 1 48 21 45 1 49 22 46 1 50 22 47 1 51 23 48 1 52 23 49 1 53 25 50 1 54 25 51 1 55 26 52 1 56 26 53 1 57 26 54 1 58 27 55 1 59 27 56 1 60 28 57 1 61 28 58 1 62 28 59 1 63 29 60 1 64 29 61 1 65 30 62 1 66 30 63 1 67 33 64 1 68 33 65 1 69 33 66 1 @SUBSTRUCTURE 1 noname 1