@MOLECULE 72710664 45 46 1 SMALL USER_CHARGES @ATOM 1 O1 -0.0150 -2.0004 -0.6999 O.3 1 noname -0.1986 2 O2 0.0352 -2.8687 -2.7282 O.2 1 noname -0.2534 3 N1 -1.7412 -2.1501 2.9921 N.3 1 noname -0.3031 4 C1 -0.2553 -1.1418 0.4500 C.3 1 noname 0.1081 5 C2 -1.8538 -1.0933 0.6530 C.3 1 noname 0.0028 6 C3 0.4726 -1.9466 1.5806 C.3 1 noname -0.0032 7 C4 -0.4669 -2.8031 2.4854 C.3 1 noname 0.0096 8 C5 -2.3459 -1.1209 2.1129 C.3 1 noname 0.0039 9 C6 0.5570 0.1401 0.2638 C.2 1 noname -0.0406 10 C7 -2.6262 0.1302 0.1404 C.3 1 noname -0.0582 11 C8 -0.8230 -4.1261 1.7701 C.3 1 noname -0.0494 12 C9 -1.6407 -1.3973 4.2685 C.3 1 noname -0.0130 13 C10 0.2372 1.3684 0.9112 C.2 1 noname -0.0478 14 C11 1.7102 0.1874 -0.5799 C.2 1 noname -0.0478 15 C12 -0.3793 -1.9119 -2.0286 C.2 1 noname 0.1431 16 C13 0.7870 2.5957 0.4367 C.2 1 noname -0.0580 17 C14 2.3852 1.3908 -0.9050 C.2 1 noname -0.0580 18 C15 -1.1138 -0.7973 -2.6833 C.3 1 noname 0.0309 19 C16 1.8752 2.6055 -0.4564 C.2 1 noname -0.0610 20 C17 -2.5544 -1.1889 -3.0448 C.3 1 noname -0.0560 21 H1 -2.2902 -1.9962 0.2329 H 1 noname 0.0346 22 H2 1.0487 -1.2606 2.2016 H 1 noname 0.0316 23 H3 1.2285 -2.5921 1.1334 H 1 noname 0.0316 24 H4 0.1605 -3.1297 3.3169 H 1 noname 0.0465 25 H5 -3.4311 -1.2217 2.1287 H 1 noname 0.0434 26 H6 -2.0722 -0.1643 2.5580 H 1 noname 0.0434 27 H7 -3.6876 0.0059 0.3548 H 1 noname 0.0235 28 H8 -2.4818 0.2264 -0.9357 H 1 noname 0.0235 29 H9 -2.2577 1.0272 0.6380 H 1 noname 0.0235 30 H10 0.0889 -4.5984 1.4047 H 1 noname 0.0246 31 H11 -1.4861 -3.9181 0.9304 H 1 noname 0.0246 32 H12 -1.3229 -4.7948 2.4709 H 1 noname 0.0246 33 H13 -2.6152 -0.9799 4.5219 H 1 noname 0.0394 34 H14 -1.3159 -2.0699 5.0624 H 1 noname 0.0394 35 H15 -0.9171 -0.5896 4.1579 H 1 noname 0.0394 36 H16 -0.4120 1.3487 1.6986 H 1 noname 0.0626 37 H17 2.0945 -0.6742 -0.9607 H 1 noname 0.0626 38 H18 0.3816 3.4931 0.7232 H 1 noname 0.0622 39 H19 3.2333 1.3572 -1.4980 H 1 noname 0.0622 40 H20 -1.1279 0.0676 -2.0201 H 1 noname 0.0369 41 H21 -0.6327 -0.5756 -3.6359 H 1 noname 0.0369 42 H22 2.2885 3.4842 -0.7958 H 1 noname 0.0622 43 H23 -3.0521 -0.3439 -3.5206 H 1 noname 0.0236 44 H24 -3.0940 -1.4653 -2.1389 H 1 noname 0.0236 45 H25 -2.5395 -2.0354 -3.7313 H 1 noname 0.0236 @BOND 1 4 1 1 2 1 15 1 3 2 15 2 4 3 7 1 5 3 8 1 6 3 12 1 7 4 5 1 8 4 6 1 9 4 9 1 10 5 8 1 11 5 10 1 12 5 21 1 13 6 7 1 14 6 22 1 15 6 23 1 16 7 11 1 17 7 24 1 18 8 25 1 19 8 26 1 20 9 13 2 21 9 14 1 22 10 27 1 23 10 28 1 24 10 29 1 25 11 30 1 26 11 31 1 27 11 32 1 28 12 33 1 29 12 34 1 30 12 35 1 31 13 16 1 32 13 36 1 33 14 17 2 34 14 37 1 35 15 18 1 36 16 19 2 37 16 38 1 38 17 19 1 39 17 39 1 40 18 20 1 41 18 40 1 42 18 41 1 43 19 42 1 44 20 43 1 45 20 44 1 46 20 45 1 @SUBSTRUCTURE 1 noname 1