@MOLECULE 174651 65 69 1 SMALL USER_CHARGES @ATOM 1 O1 4.5616 1.3715 -2.1064 O.2 1 noname -0.2923 2 C1 4.3597 1.3784 -0.8729 C.2 1 noname 0.0414 3 N1 5.1403 0.6512 -0.0621 N.3 1 noname -0.0851 4 C2 3.2078 2.2272 -0.2818 C.3 1 noname 0.0906 5 N2 2.1619 1.5833 0.4553 N.3 1 noname -0.0498 6 C3 3.8001 3.2277 0.6998 C.3 1 noname -0.0274 7 C4 1.3397 0.6624 -0.1124 C.2 1 noname 0.0956 8 C5 1.9053 2.1098 1.7453 C.3 1 noname 0.0069 9 C6 2.7609 3.3742 1.8173 C.3 1 noname -0.0379 10 N3 0.0158 0.8847 -0.2990 N.2 1 noname -0.2295 11 N4 1.9009 -0.4515 -0.6199 N.2 1 noname -0.2361 12 C7 -0.7330 0.0508 -1.0621 C.2 1 noname 0.0515 13 C8 1.2066 -1.3437 -1.3663 C.2 1 noname 0.0568 14 N5 -2.0467 0.3634 -1.2885 N.2 1 noname -0.2040 15 C9 -0.1575 -1.1065 -1.6649 C.2 1 noname -0.0110 16 N6 1.9010 -2.4458 -1.6873 N.3 1 noname -0.0852 17 C10 -2.8602 -0.3963 -2.0917 C.2 1 noname 0.0301 18 C11 -0.9890 -1.9127 -2.4888 C.2 1 noname -0.0134 19 C12 2.5929 -2.5604 -2.9547 C.3 1 noname 0.0365 20 C13 2.0791 -3.3968 -0.6251 C.3 1 noname 0.0284 21 C14 -4.1839 -0.0223 -2.2919 C.2 1 noname -0.0382 22 C15 -2.3533 -1.5570 -2.7143 C.2 1 noname -0.0099 23 C16 3.9602 -3.3598 -2.8518 C.3 1 noname 0.0625 24 C17 2.8602 -1.1633 -3.5181 C.3 1 noname -0.0469 25 C18 3.6111 -3.5152 -0.3050 C.3 1 noname 0.0599 26 C19 -4.5404 1.3206 -2.2515 C.2 1 noname -0.0113 27 C20 -5.1510 -0.9912 -2.5326 C.2 1 noname -0.0221 28 O2 4.4932 -3.4683 -1.4745 O.3 1 noname -0.3783 29 C21 -5.8641 1.6946 -2.4517 C.2 1 noname -0.0052 30 C22 -6.4747 -0.6172 -2.7329 C.2 1 noname -0.0188 31 C23 -6.8312 0.7257 -2.6924 C.2 1 noname 0.0214 32 C24 -6.2385 3.1051 -2.4093 C.3 1 noname 0.0708 33 O3 -8.1168 1.0890 -2.8869 O.3 1 noname -0.2736 34 O4 -6.8001 3.4836 -3.6574 O.3 1 noname -0.3914 35 C25 -8.7948 1.1164 -1.6395 C.3 1 noname 0.0423 36 H1 4.8382 -0.2629 0.2435 H 1 noname 0.1271 37 H2 6.0307 1.0171 0.2435 H 1 noname 0.1271 38 H3 2.6698 2.6062 -1.1507 H 1 noname 0.0568 39 H4 4.6910 2.7731 1.1331 H 1 noname 0.0288 40 H5 3.8722 4.1865 0.1864 H 1 noname 0.0288 41 H6 0.8528 2.3923 1.7638 H 1 noname 0.0436 42 H7 2.2870 1.3821 2.4614 H 1 noname 0.0436 43 H8 3.2930 3.3579 2.7685 H 1 noname 0.0280 44 H9 2.1208 4.2197 1.5654 H 1 noname 0.0280 45 H10 -0.5775 -2.8100 -2.9510 H 1 noname 0.0632 46 H11 1.8748 -3.1032 -3.5694 H 1 noname 0.0492 47 H12 1.5795 -2.9613 0.2403 H 1 noname 0.0459 48 H13 1.7374 -4.3497 -1.0292 H 1 noname 0.0459 49 H14 -2.9977 -2.1622 -3.3519 H 1 noname 0.0645 50 H15 3.7528 -4.3890 -3.1450 H 1 noname 0.0582 51 H16 4.7113 -2.7809 -3.3892 H 1 noname 0.0582 52 H17 2.9947 -0.4598 -2.6965 H 1 noname 0.0247 53 H18 3.7622 -1.1845 -4.1296 H 1 noname 0.0247 54 H19 2.0139 -0.8501 -4.1296 H 1 noname 0.0247 55 H20 3.8838 -2.6313 0.2717 H 1 noname 0.0580 56 H21 3.7720 -4.5092 0.1122 H 1 noname 0.0580 57 H22 -3.7820 2.0804 -2.0627 H 1 noname 0.0634 58 H23 -4.8715 -2.0442 -2.5643 H 1 noname 0.0630 59 H24 -7.2331 -1.3769 -2.9216 H 1 noname 0.0650 60 H25 -7.0352 3.2061 -1.6722 H 1 noname 0.0615 61 H26 -5.3192 3.6806 -2.3004 H 1 noname 0.0615 62 H27 -7.0256 2.6965 -4.1587 H 1 noname 0.2105 63 H28 -8.9778 0.0959 -1.3029 H 1 noname 0.0535 64 H29 -8.1816 1.6371 -0.9041 H 1 noname 0.0535 65 H30 -9.7455 1.6371 -1.7541 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 4 5 1 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 1 9 7 10 2 10 7 11 1 11 8 9 1 12 10 12 1 13 11 13 2 14 12 14 2 15 12 15 1 16 13 16 1 17 13 15 1 18 14 17 1 19 15 18 2 20 19 16 1 21 16 20 1 22 17 21 1 23 17 22 2 24 18 22 1 25 19 23 1 26 19 24 1 27 20 25 1 28 21 26 2 29 21 27 1 30 23 28 1 31 25 28 1 32 26 29 1 33 27 30 2 34 29 31 2 35 29 32 1 36 30 31 1 37 31 33 1 38 32 34 1 39 33 35 1 40 3 36 1 41 3 37 1 42 4 38 1 43 6 39 1 44 6 40 1 45 8 41 1 46 8 42 1 47 9 43 1 48 9 44 1 49 18 45 1 50 19 46 1 51 20 47 1 52 20 48 1 53 22 49 1 54 23 50 1 55 23 51 1 56 24 52 1 57 24 53 1 58 24 54 1 59 25 55 1 60 25 56 1 61 26 57 1 62 27 58 1 63 30 59 1 64 32 60 1 65 32 61 1 66 34 62 1 67 35 63 1 68 35 64 1 69 35 65 1 @SUBSTRUCTURE 1 noname 1