@MOLECULE 174733 64 68 1 SMALL USER_CHARGES @ATOM 1 O1 5.7320 3.7776 -5.4524 O.2 1 noname -0.1445 2 N1 4.8639 3.6727 -4.6825 N.2 1 noname -0.0119 3 O2 3.6949 4.0431 -4.9931 O.3 1 noname -0.1445 4 C1 5.0974 3.1731 -3.4998 C.2 1 noname 0.0669 5 C2 4.0502 3.0351 -2.5412 C.2 1 noname 0.0874 6 C3 6.4102 2.7479 -3.1269 C.2 1 noname 0.0941 7 C4 4.3226 2.4744 -1.2346 C.2 1 noname 0.0289 8 C5 6.7084 2.2043 -1.8378 C.2 1 noname 0.0384 9 C6 3.2950 2.3136 -0.2640 C.2 1 noname 0.0833 10 C7 5.6515 2.0731 -0.8914 C.2 1 noname 0.0650 11 C8 8.0024 1.8123 -1.5151 C.2 1 noname 0.0886 12 N2 3.4654 1.8249 1.0019 N.2 1 noname -0.2153 13 N3 2.0504 2.6854 -0.5993 N.2 1 noname -0.2223 14 O3 8.2485 1.3389 -0.3847 O.2 1 noname -0.2594 15 O4 8.9933 1.9429 -2.4226 O.3 1 noname -0.2189 16 C9 2.4581 1.7611 1.9141 C.2 1 noname 0.0566 17 C10 1.0037 2.6815 0.2489 C.2 1 noname 0.0619 18 N4 2.6897 1.2456 3.1606 N.2 1 noname -0.2040 19 C11 1.1611 2.2467 1.5772 C.2 1 noname 0.0097 20 N5 -0.0962 3.1973 -0.2720 N.3 1 noname -0.0854 21 C12 1.7307 1.1992 4.1400 C.2 1 noname 0.0301 22 C13 0.1584 2.2455 2.5911 C.2 1 noname -0.0085 23 C14 -1.0657 2.3422 -0.8971 C.3 1 noname 0.0365 24 C15 -0.0768 4.6222 -0.3953 C.3 1 noname 0.0284 25 C16 2.0253 0.6447 5.3801 C.2 1 noname -0.0382 26 C17 0.4339 1.7208 3.8808 C.2 1 noname -0.0094 27 C18 -1.7532 3.0454 -2.1242 C.3 1 noname 0.0625 28 C19 -2.1316 1.9460 0.1265 C.3 1 noname -0.0469 29 C20 -0.0766 4.9349 -1.9248 C.3 1 noname 0.0599 30 C21 2.9668 -0.3729 5.4805 C.2 1 noname -0.0113 31 C22 1.3784 1.1079 6.5199 C.2 1 noname -0.0221 32 O5 -0.9974 4.1304 -2.7353 O.3 1 noname -0.3783 33 C23 3.2615 -0.9273 6.7206 C.2 1 noname -0.0052 34 C24 1.6730 0.5534 7.7600 C.2 1 noname -0.0188 35 C25 2.6146 -0.4642 7.8604 C.2 1 noname 0.0214 36 C26 4.2504 -1.9962 6.8260 C.3 1 noname 0.0708 37 O6 2.9007 -1.0027 9.0648 O.3 1 noname -0.2736 38 O7 5.3090 -1.5795 7.6758 O.3 1 noname -0.3914 39 C27 2.0358 -2.1020 9.3093 C.3 1 noname 0.0423 40 H1 3.0434 3.3577 -2.8067 H 1 noname 0.0654 41 H2 7.2161 2.8419 -3.8547 H 1 noname 0.0655 42 H3 5.8600 1.6648 0.0975 H 1 noname 0.0638 43 H4 9.8314 2.0533 -1.9676 H 1 noname 0.2216 44 H5 -0.8307 2.6506 2.3777 H 1 noname 0.0632 45 H6 -0.4821 1.4769 -1.2112 H 1 noname 0.0492 46 H7 -1.0149 4.9733 0.0347 H 1 noname 0.0459 47 H8 0.8729 4.9472 0.0296 H 1 noname 0.0459 48 H9 -0.3334 1.7185 4.6550 H 1 noname 0.0645 49 H10 -1.8279 2.3003 -2.9162 H 1 noname 0.0582 50 H11 -2.6526 3.5328 -1.7479 H 1 noname 0.0582 51 H12 -1.7403 2.0914 1.1334 H 1 noname 0.0247 52 H13 -3.0171 2.5663 -0.0123 H 1 noname 0.0247 53 H14 -2.3968 0.8979 -0.0123 H 1 noname 0.0247 54 H15 -0.4441 5.9550 -2.0358 H 1 noname 0.0580 55 H16 0.9118 4.6679 -2.2987 H 1 noname 0.0580 56 H17 3.4741 -0.7361 4.5867 H 1 noname 0.0634 57 H18 0.6401 1.9059 6.4412 H 1 noname 0.0630 58 H19 1.1658 0.9167 8.6538 H 1 noname 0.0650 59 H20 3.7677 -2.8350 7.3274 H 1 noname 0.0615 60 H21 4.6875 -2.1310 5.8366 H 1 noname 0.0615 61 H22 5.0435 -1.6840 8.5924 H 1 noname 0.2105 62 H23 1.9240 -2.2443 10.3841 H 1 noname 0.0535 63 H24 1.0604 -1.9026 8.8657 H 1 noname 0.0535 64 H25 2.4593 -3.0031 8.8657 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 1 9 7 10 2 10 8 11 1 11 8 10 1 12 9 12 2 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 2 18 16 18 2 19 16 19 1 20 17 20 1 21 17 19 1 22 18 21 1 23 19 22 2 24 23 20 1 25 20 24 1 26 21 25 1 27 21 26 2 28 22 26 1 29 23 27 1 30 23 28 1 31 24 29 1 32 25 30 2 33 25 31 1 34 27 32 1 35 29 32 1 36 30 33 1 37 31 34 2 38 33 35 2 39 33 36 1 40 34 35 1 41 35 37 1 42 36 38 1 43 37 39 1 44 5 40 1 45 6 41 1 46 10 42 1 47 15 43 1 48 22 44 1 49 23 45 1 50 24 46 1 51 24 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 28 51 1 56 28 52 1 57 28 53 1 58 29 54 1 59 29 55 1 60 30 56 1 61 31 57 1 62 34 58 1 63 36 59 1 64 36 60 1 65 38 61 1 66 39 62 1 67 39 63 1 68 39 64 1 @SUBSTRUCTURE 1 noname 1