@MOLECULE 58153707 62 64 1 SMALL USER_CHARGES @ATOM 1 O1 3.2198 2.4543 -0.4473 O.2 1 noname -0.2883 2 O2 6.3936 -0.1342 0.6622 O.3 1 noname -0.2138 3 O3 5.1716 0.9852 -0.6720 O.2 1 noname -0.2493 4 O4 3.1784 6.3025 -1.7610 O.3 1 noname -0.2024 5 O5 3.0274 7.6667 0.0694 O.2 1 noname -0.2478 6 N1 2.7603 0.9776 1.1831 N.3 1 noname -0.0531 7 N2 1.7920 4.5248 0.1855 N.3 1 noname -0.2949 8 C1 2.2187 -1.2610 1.3833 C.3 1 noname -0.0232 9 C2 1.6905 0.1509 1.6951 C.3 1 noname 0.0209 10 C3 3.7522 -1.1711 1.5436 C.3 1 noname -0.0231 11 C4 1.7754 -1.5929 -0.0843 C.3 1 noname -0.0488 12 C5 0.3653 0.1005 0.8904 C.3 1 noname -0.0367 13 C6 4.0782 0.3575 1.4307 C.3 1 noname 0.1034 14 C7 0.4870 -0.8200 -0.2935 C.3 1 noname -0.0515 15 C8 2.4805 2.1782 0.5174 C.2 1 noname 0.0551 16 C9 5.2185 0.4850 0.4684 C.2 1 noname 0.1441 17 C10 1.4834 3.2491 0.9019 C.3 1 noname 0.0794 18 C11 0.0020 3.4131 0.4653 C.3 1 noname -0.0412 19 C12 3.0552 5.2365 0.3584 C.3 1 noname 0.0948 20 C13 3.1103 5.5229 1.8228 C.3 1 noname -0.0240 21 C14 3.0559 6.4959 -0.4225 C.2 1 noname 0.1489 22 C15 4.4167 6.0416 2.3553 C.3 1 noname -0.0259 23 C16 4.2729 6.3819 3.7746 C.2 1 noname -0.0549 24 C17 5.3890 7.0705 4.2906 C.2 1 noname -0.0572 25 C18 3.1570 6.0604 4.6231 C.2 1 noname -0.0572 26 C19 3.7561 7.3169 -2.5790 C.3 1 noname 0.0536 27 C20 5.3975 7.3891 5.6519 C.2 1 noname -0.0605 28 C21 3.1799 6.3836 5.9658 C.2 1 noname -0.0605 29 C22 3.6478 6.9445 -4.0465 C.3 1 noname -0.0409 30 C23 4.3060 7.0442 6.4836 C.2 1 noname -0.0616 31 H1 1.7914 -2.0042 2.0912 H 1 noname 0.0319 32 H2 1.5654 0.3095 2.7857 H 1 noname 0.0475 33 H3 4.0489 -1.6024 2.5082 H 1 noname 0.0291 34 H4 4.2384 -1.7797 0.7704 H 1 noname 0.0291 35 H5 1.4988 -2.6389 -0.2115 H 1 noname 0.0270 36 H6 2.5255 -1.3134 -0.8474 H 1 noname 0.0270 37 H7 -0.4870 -0.1480 1.5189 H 1 noname 0.0283 38 H8 0.2082 0.9713 0.3433 H 1 noname 0.0283 39 H9 4.4331 0.6778 2.4285 H 1 noname 0.0580 40 H10 -0.3546 -1.5126 -0.3033 H 1 noname 0.0267 41 H11 0.5530 -0.2793 -1.2376 H 1 noname 0.0267 42 H12 1.5110 3.3341 1.9988 H 1 noname 0.0559 43 H13 1.5989 4.4109 -0.8116 H 1 noname 0.1237 44 H14 -0.5841 2.5774 0.8476 H 1 noname 0.0251 45 H15 -0.3933 4.3470 0.8648 H 1 noname 0.0251 46 H16 -0.0563 3.4299 -0.6230 H 1 noname 0.0251 47 H17 6.9791 -0.1309 -0.1219 H 1 noname 0.2213 48 H18 3.8904 4.5942 0.0444 H 1 noname 0.0574 49 H19 2.3098 6.2134 2.0884 H 1 noname 0.0291 50 H20 2.9261 4.5941 2.3629 H 1 noname 0.0291 51 H21 4.7096 6.9304 1.7964 H 1 noname 0.0316 52 H22 5.2440 5.3500 2.1958 H 1 noname 0.0316 53 H23 6.2013 7.3377 3.6951 H 1 noname 0.0625 54 H24 2.3001 5.5750 4.3091 H 1 noname 0.0625 55 H25 3.2408 8.2614 -2.4047 H 1 noname 0.0570 56 H26 4.7980 7.4579 -2.2912 H 1 noname 0.0570 57 H27 6.2148 7.8690 6.0315 H 1 noname 0.0622 58 H28 2.3694 6.1168 6.5437 H 1 noname 0.0622 59 H29 4.0942 7.7311 -4.6548 H 1 noname 0.0254 60 H30 2.5978 6.8290 -4.3154 H 1 noname 0.0254 61 H31 4.1734 6.0061 -4.2230 H 1 noname 0.0254 62 H32 4.3208 7.2669 7.4682 H 1 noname 0.0622 @BOND 1 1 15 2 2 2 16 1 3 2 47 1 4 3 16 2 5 4 21 1 6 4 26 1 7 5 21 2 8 6 9 1 9 6 13 1 10 6 15 1 11 17 7 1 12 19 7 1 13 7 43 1 14 8 9 1 15 8 10 1 16 8 11 1 17 8 31 1 18 9 12 1 19 9 32 1 20 10 13 1 21 10 33 1 22 10 34 1 23 11 14 1 24 11 35 1 25 11 36 1 26 12 14 1 27 12 37 1 28 12 38 1 29 13 16 1 30 13 39 1 31 14 40 1 32 14 41 1 33 15 17 1 34 17 18 1 35 17 42 1 36 18 44 1 37 18 45 1 38 18 46 1 39 19 20 1 40 19 21 1 41 19 48 1 42 20 22 1 43 20 49 1 44 20 50 1 45 22 23 1 46 22 51 1 47 22 52 1 48 23 24 2 49 23 25 1 50 24 27 1 51 24 53 1 52 25 28 2 53 25 54 1 54 26 29 1 55 26 55 1 56 26 56 1 57 27 30 2 58 27 57 1 59 28 30 1 60 28 58 1 61 29 59 1 62 29 60 1 63 29 61 1 64 30 62 1 @SUBSTRUCTURE 1 noname 1