@MOLECULE 174680 58 61 1 SMALL USER_CHARGES @ATOM 1 O1 7.2305 3.1997 -1.7435 O.2 1 noname -0.2935 2 C1 6.0492 3.0696 -2.1310 C.2 1 noname 0.0397 3 N1 5.7882 2.8740 -3.4307 N.3 1 noname -0.0862 4 C2 4.9540 3.1309 -1.1676 C.3 1 noname 0.0765 5 N2 4.2380 1.9164 -1.1921 N.3 1 noname -0.0616 6 C3 3.2327 1.9726 -0.3079 C.2 1 noname 0.0940 7 N3 3.4047 1.5733 0.9777 N.2 1 noname -0.2316 8 N4 2.0060 2.4311 -0.6664 N.2 1 noname -0.2382 9 C4 2.3991 1.6115 1.8992 C.2 1 noname 0.0510 10 C5 0.9311 2.5213 0.1904 C.2 1 noname 0.0563 11 N5 2.6394 1.1723 3.1752 N.2 1 noname -0.2041 12 C6 1.0915 2.1048 1.5448 C.2 1 noname -0.0121 13 N6 -0.2106 3.0893 -0.3315 N.3 1 noname -0.0853 14 C7 1.6852 1.1871 4.1623 C.2 1 noname 0.0301 15 C8 0.1005 2.1418 2.5670 C.2 1 noname -0.0136 16 C9 -1.3399 2.2889 -0.7704 C.3 1 noname 0.0365 17 C10 -0.2159 4.5193 -0.4839 C.3 1 noname 0.0284 18 C11 1.9930 0.7182 5.4341 C.2 1 noname -0.0382 19 C12 0.3877 1.6802 3.8841 C.2 1 noname -0.0099 20 C13 -1.9198 2.7949 -2.1376 C.3 1 noname 0.0625 21 C14 -2.4375 2.3280 0.2948 C.3 1 noname -0.0469 22 C15 -0.4236 4.8648 -1.9843 C.3 1 noname 0.0599 23 C16 2.9416 -0.2851 5.5942 C.2 1 noname -0.0113 24 C17 1.3522 1.2525 6.5458 C.2 1 noname -0.0221 25 O2 -1.2086 3.9012 -2.7749 O.3 1 noname -0.3783 26 C18 3.2494 -0.7541 6.8660 C.2 1 noname -0.0052 27 C19 1.6600 0.7836 7.8176 C.2 1 noname -0.0188 28 C20 2.6086 -0.2197 7.9777 C.2 1 noname 0.0214 29 C21 4.2458 -1.8079 7.0341 C.3 1 noname 0.0708 30 O3 2.9076 -0.6751 9.2129 O.3 1 noname -0.2736 31 O4 3.6441 -2.9332 7.6571 O.3 1 noname -0.3914 32 C22 3.9733 0.0911 9.7548 C.3 1 noname 0.0423 33 H1 4.8322 2.8003 -3.7482 H 1 noname 0.1271 34 H2 6.5473 2.8003 -4.0928 H 1 noname 0.1271 35 H3 5.3976 3.2017 -0.1744 H 1 noname 0.0529 36 H4 4.2609 3.8989 -1.5109 H 1 noname 0.0529 37 H5 4.4218 1.1087 -1.7699 H 1 noname 0.1317 38 H6 -0.8923 2.5291 2.3379 H 1 noname 0.0632 39 H7 -0.9305 1.2839 -0.8727 H 1 noname 0.0492 40 H8 -1.0872 4.8692 0.0697 H 1 noname 0.0459 41 H9 0.7821 4.8480 -0.1939 H 1 noname 0.0459 42 H10 -0.3721 1.7038 4.6654 H 1 noname 0.0645 43 H11 -1.8127 1.9738 -2.8464 H 1 noname 0.0582 44 H12 -2.9065 3.2070 -1.9261 H 1 noname 0.0582 45 H13 -1.9831 2.3118 1.2855 H 1 noname 0.0247 46 H14 -3.0239 3.2394 0.1790 H 1 noname 0.0247 47 H15 -3.0873 1.4606 0.1790 H 1 noname 0.0247 48 H16 -1.0179 5.7782 -2.0095 H 1 noname 0.0580 49 H17 0.5648 4.8449 -2.4435 H 1 noname 0.0580 50 H18 3.4441 -0.7042 4.7224 H 1 noname 0.0634 51 H19 0.6084 2.0393 6.4203 H 1 noname 0.0630 52 H20 1.1576 1.2027 8.6894 H 1 noname 0.0650 53 H21 4.5438 -2.1331 6.0374 H 1 noname 0.0615 54 H22 4.9952 -1.4359 7.7328 H 1 noname 0.0615 55 H23 3.6957 -2.8366 8.6108 H 1 noname 0.2105 56 H24 3.9276 0.0582 10.8433 H 1 noname 0.0535 57 H25 4.9247 -0.3211 9.4185 H 1 noname 0.0535 58 H26 3.8857 1.1242 9.4185 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 9 12 1 12 10 13 1 13 10 12 1 14 11 14 1 15 12 15 2 16 16 13 1 17 13 17 1 18 14 18 1 19 14 19 2 20 15 19 1 21 16 20 1 22 16 21 1 23 17 22 1 24 18 23 2 25 18 24 1 26 20 25 1 27 22 25 1 28 23 26 1 29 24 27 2 30 26 28 2 31 26 29 1 32 27 28 1 33 28 30 1 34 29 31 1 35 30 32 1 36 3 33 1 37 3 34 1 38 4 35 1 39 4 36 1 40 5 37 1 41 15 38 1 42 16 39 1 43 17 40 1 44 17 41 1 45 19 42 1 46 20 43 1 47 20 44 1 48 21 45 1 49 21 46 1 50 21 47 1 51 22 48 1 52 22 49 1 53 23 50 1 54 24 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 31 55 1 59 32 56 1 60 32 57 1 61 32 58 1 @SUBSTRUCTURE 1 noname 1