@MOLECULE 174394 68 72 1 SMALL USER_CHARGES @ATOM 1 O1 6.9398 3.0758 4.1765 O.2 1 noname -0.2938 2 C1 6.3250 3.2771 3.1069 C.2 1 noname 0.0219 3 N1 7.1477 3.8854 2.2145 N.3 1 noname -0.0779 4 C2 4.9402 2.8809 2.9475 C.2 1 noname 0.0222 5 C3 7.0460 4.3544 0.8920 C.3 1 noname -0.0085 6 C4 4.1686 3.0802 1.7520 C.2 1 noname 0.0453 7 C5 4.3183 2.2455 4.0800 C.2 1 noname -0.0032 8 O2 4.4427 3.6107 0.5495 O.3 1 noname -0.2684 9 C6 2.8347 2.6958 1.6609 C.2 1 noname 0.0077 10 C7 2.9653 1.8449 3.9805 C.2 1 noname -0.0328 11 C8 4.9179 2.5932 -0.3196 C.3 1 noname 0.0423 12 C9 2.2317 2.0815 2.7647 C.2 1 noname -0.0072 13 C10 0.8540 1.7668 2.5559 C.2 1 noname 0.0307 14 N2 0.3752 1.5037 1.2786 N.2 1 noname -0.2012 15 C11 -0.0384 1.7904 3.6577 C.2 1 noname -0.0073 16 C12 -0.9333 1.2530 1.0037 C.2 1 noname 0.0518 17 C13 -1.3848 1.5200 3.4225 C.2 1 noname -0.0130 18 N3 -1.3895 1.0520 -0.2720 N.2 1 noname -0.2299 19 C14 -1.8270 1.2414 2.1059 C.2 1 noname -0.0090 20 C15 -2.7122 0.8015 -0.5221 C.2 1 noname 0.0954 21 C16 -3.1736 0.9858 1.8130 C.2 1 noname 0.0569 22 N4 -3.5423 0.7652 0.5388 N.2 1 noname -0.2365 23 N5 -3.3133 0.6314 -1.7516 N.3 1 noname -0.0528 24 N6 -4.2001 1.0381 2.6821 N.3 1 noname -0.0852 25 C17 -2.9898 1.5416 -2.8402 C.3 1 noname 0.0380 26 C18 -4.4056 -0.3350 -1.8786 C.3 1 noname 0.0299 27 C19 -4.5785 -0.1532 3.4180 C.3 1 noname 0.0365 28 C20 -4.9596 2.2674 2.6459 C.3 1 noname 0.0284 29 C21 -4.2747 2.0542 -3.5735 C.3 1 noname 0.0625 30 C22 -2.0754 0.8929 -3.8919 C.3 1 noname -0.0468 31 C23 -5.6985 0.3776 -2.3844 C.3 1 noname 0.0600 32 C24 -6.1191 -0.2167 3.6320 C.3 1 noname 0.0625 33 C25 -3.8848 -0.2375 4.7865 C.3 1 noname -0.0469 34 C26 -6.3922 1.8772 2.1973 C.3 1 noname 0.0599 35 O3 -5.5050 1.7458 -2.8547 O.3 1 noname -0.3783 36 O4 -6.8882 0.5879 2.6831 O.3 1 noname -0.3783 37 H1 8.0550 4.0223 2.6366 H 1 noname 0.1309 38 H2 6.9935 3.5066 0.2089 H 1 noname 0.0396 39 H3 6.1455 4.9599 0.7895 H 1 noname 0.0396 40 H4 7.9202 4.9599 0.6530 H 1 noname 0.0396 41 H5 4.8672 2.0691 5.0050 H 1 noname 0.0631 42 H6 2.2733 2.8723 0.7434 H 1 noname 0.0657 43 H7 2.4921 1.3582 4.8333 H 1 noname 0.0629 44 H8 5.3057 1.7630 0.2708 H 1 noname 0.0535 45 H9 4.1001 2.2411 -0.9483 H 1 noname 0.0535 46 H10 5.7128 2.9944 -0.9483 H 1 noname 0.0535 47 H11 0.3047 2.0127 4.6681 H 1 noname 0.0645 48 H12 -2.0840 1.5262 4.2587 H 1 noname 0.0632 49 H13 -2.4629 2.3359 -2.3114 H 1 noname 0.0493 50 H14 -4.0876 -1.0340 -2.6521 H 1 noname 0.0459 51 H15 -4.5975 -0.6921 -0.8668 H 1 noname 0.0459 52 H16 -4.2198 -0.9526 2.7696 H 1 noname 0.0492 53 H17 -5.0039 2.6307 3.6726 H 1 noname 0.0459 54 H18 -4.5080 2.8839 1.8686 H 1 noname 0.0459 55 H19 -4.2286 3.1431 -3.5860 H 1 noname 0.0582 56 H20 -4.3566 1.5014 -4.5094 H 1 noname 0.0582 57 H21 -1.2859 0.3327 -3.3910 H 1 noname 0.0247 58 H22 -2.6610 0.2171 -4.5152 H 1 noname 0.0247 59 H23 -1.6310 1.6689 -4.5152 H 1 noname 0.0247 60 H24 -6.0338 -0.1651 -3.2682 H 1 noname 0.0580 61 H25 -6.3602 0.4805 -1.5244 H 1 noname 0.0580 62 H26 -6.4258 -1.2434 3.4323 H 1 noname 0.0582 63 H27 -6.3241 0.2342 4.6030 H 1 noname 0.0582 64 H28 -3.7462 -1.2836 5.0598 H 1 noname 0.0247 65 H29 -2.9142 0.2556 4.7328 H 1 noname 0.0247 66 H30 -4.5018 0.2556 5.5377 H 1 noname 0.0247 67 H31 -7.0663 2.6083 2.6435 H 1 noname 0.0580 68 H32 -6.3562 1.7588 1.1144 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 8 11 1 11 9 12 2 12 10 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 2 19 16 19 1 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 24 1 26 21 22 1 27 25 23 1 28 23 26 1 29 27 24 1 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 27 32 1 35 27 33 1 36 28 34 1 37 29 35 1 38 31 35 1 39 32 36 1 40 34 36 1 41 3 37 1 42 5 38 1 43 5 39 1 44 5 40 1 45 7 41 1 46 9 42 1 47 10 43 1 48 11 44 1 49 11 45 1 50 11 46 1 51 15 47 1 52 17 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 32 62 1 67 32 63 1 68 33 64 1 69 33 65 1 70 33 66 1 71 34 67 1 72 34 68 1 @SUBSTRUCTURE 1 noname 1