@MOLECULE 57330650 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 2.5139 -3.7051 -0.2302 O.2 1 noname -0.2936 2 O2 4.1877 1.2743 2.0080 O.2 1 noname -0.2896 3 O3 3.3437 0.6031 -5.9885 O.3 1 noname -0.2858 4 N1 5.1815 0.5999 -0.1136 N.3 1 noname -0.0589 5 N2 4.0523 -1.9073 0.2091 N.3 1 noname -0.0616 6 C1 4.9301 -0.2164 -1.3687 C.3 1 noname 0.0557 7 C2 4.4039 -4.1006 1.2868 C.3 1 noname 0.0329 8 C3 3.8608 -1.3200 -1.1282 C.3 1 noname 0.0266 9 C4 3.7642 -5.5047 1.4920 C.3 1 noname -0.0421 10 C5 5.9009 -3.9688 0.8182 C.3 1 noname -0.0421 11 C6 3.5352 -3.2748 0.3478 C.2 1 noname 0.0465 12 C7 4.6705 0.6795 -2.5400 C.2 1 noname -0.0322 13 C8 4.8883 -6.5502 1.7228 C.3 1 noname -0.0525 14 C9 6.3002 -5.1723 -0.0452 C.3 1 noname -0.0525 15 C10 6.1208 1.7243 -0.1454 C.3 1 noname 0.0106 16 C11 4.4722 -1.1178 1.4248 C.3 1 noname 0.0799 17 C12 6.0409 -6.5468 0.6512 C.3 1 noname -0.0532 18 C13 5.7501 2.6848 -1.2910 C.3 1 noname -0.0142 19 C14 4.5638 0.3869 1.2121 C.2 1 noname 0.0519 20 C15 5.0836 2.0673 -2.4681 C.2 1 noname -0.0560 21 C16 4.0934 0.1759 -3.7578 C.2 1 noname -0.0211 22 C17 4.8824 2.9480 -3.5672 C.2 1 noname -0.0446 23 C18 3.8999 1.0604 -4.8466 C.2 1 noname 0.0012 24 C19 4.2857 2.4263 -4.7490 C.2 1 noname -0.0302 25 H1 5.8588 -0.7490 -1.6004 H 1 noname 0.0536 26 H2 4.4367 -3.5600 2.2327 H 1 noname 0.0397 27 H3 2.8650 -0.8815 -1.1932 H 1 noname 0.0455 28 H4 3.8597 -2.0872 -1.9025 H 1 noname 0.0455 29 H5 6.0217 -3.0518 0.2415 H 1 noname 0.0274 30 H6 6.5253 -3.9864 1.7115 H 1 noname 0.0274 31 H7 3.1063 -5.4808 2.3607 H 1 noname 0.0274 32 H8 3.2437 -5.7719 0.5723 H 1 noname 0.0274 33 H9 5.7593 -5.1364 -0.9909 H 1 noname 0.0267 34 H10 7.3505 -5.0945 -0.3260 H 1 noname 0.0267 35 H11 4.4508 -7.5468 1.7827 H 1 noname 0.0267 36 H12 5.3563 -6.2761 2.6683 H 1 noname 0.0267 37 H13 6.0805 2.2584 0.8039 H 1 noname 0.0439 38 H14 7.1046 1.3278 -0.3968 H 1 noname 0.0439 39 H15 3.7892 -1.3274 2.2480 H 1 noname 0.0532 40 H16 5.4469 -1.5282 1.6888 H 1 noname 0.0532 41 H17 5.8360 -7.3044 -0.1052 H 1 noname 0.0266 42 H18 6.9425 -6.8495 1.1836 H 1 noname 0.0266 43 H19 5.1275 3.4907 -0.9023 H 1 noname 0.0329 44 H20 6.6299 3.2331 -1.6278 H 1 noname 0.0329 45 H21 3.8270 -0.8056 -3.8359 H 1 noname 0.0653 46 H22 5.1588 3.9281 -3.5096 H 1 noname 0.0626 47 H23 4.1312 3.0458 -5.5445 H 1 noname 0.0650 48 H24 3.1375 -0.3502 -5.8925 H 1 noname 0.2181 @BOND 1 1 11 2 2 2 19 2 3 3 23 1 4 3 48 1 5 4 6 1 6 4 15 1 7 4 19 1 8 5 8 1 9 5 11 1 10 5 16 1 11 6 8 1 12 6 12 1 13 6 25 1 14 7 9 1 15 7 10 1 16 7 11 1 17 7 26 1 18 8 27 1 19 8 28 1 20 9 13 1 21 9 31 1 22 9 32 1 23 10 14 1 24 10 29 1 25 10 30 1 26 12 20 2 27 12 21 1 28 13 17 1 29 13 35 1 30 13 36 1 31 14 17 1 32 14 33 1 33 14 34 1 34 15 18 1 35 15 37 1 36 15 38 1 37 16 19 1 38 16 39 1 39 16 40 1 40 17 41 1 41 17 42 1 42 18 20 1 43 18 43 1 44 18 44 1 45 20 22 1 46 21 23 2 47 21 45 1 48 22 24 2 49 22 46 1 50 23 24 1 51 24 47 1 @SUBSTRUCTURE 1 noname 1