@MOLECULE 76959168 62 64 1 SMALL USER_CHARGES @ATOM 1 S1 -8.4793 8.7251 -1.8077 S 1 noname -0.0785 2 O1 -12.2243 18.5629 -4.0794 O.2 1 noname -0.2880 3 O2 -10.6619 15.6598 -6.6754 O.2 1 noname -0.2848 4 O3 -7.3086 8.5278 -2.8653 O.2 1 noname -0.1920 5 O4 -7.8621 8.8206 -0.3455 O.2 1 noname -0.1920 6 O5 -7.8344 5.9767 -1.6153 O.2 1 noname -0.2609 7 N1 -12.1599 17.2402 -6.1358 N.3 1 noname 0.0827 8 N2 -11.7160 15.4681 -4.7043 N.3 1 noname -0.0656 9 N3 -9.5319 7.4182 -1.8871 N.3 1 noname 0.1424 10 N4 -9.8984 5.1268 -1.8403 N.3 1 noname -0.1314 11 C1 -12.5502 17.7677 -7.4406 C.3 1 noname 0.0367 12 C2 -13.7403 18.4978 -7.1536 C.2 1 noname -0.0143 13 C3 -13.8197 18.7926 -5.8688 C.2 1 noname 0.0401 14 C4 -12.6783 18.2502 -5.2013 C.2 1 noname 0.0641 15 C5 -14.8740 19.5327 -5.2477 C.3 1 noname -0.0258 16 C6 -11.4927 16.1119 -5.8581 C.2 1 noname 0.0045 17 C7 -14.7199 18.8631 -8.1291 C.3 1 noname -0.0419 18 C8 -11.0138 14.2807 -4.4121 C.3 1 noname 0.0080 19 C9 -11.4522 13.7523 -3.0448 C.3 1 noname -0.0147 20 C10 -15.5471 18.6651 -4.1823 C.3 1 noname -0.0611 21 C11 -10.7252 12.5229 -2.7423 C.2 1 noname -0.0213 22 C12 -10.9568 11.8551 -1.5454 C.2 1 noname -0.0306 23 C13 -9.8013 12.0202 -3.6511 C.2 1 noname -0.0306 24 C14 -9.3408 10.1819 -2.1662 C.2 1 noname 0.0204 25 C15 -10.2646 10.6846 -1.2574 C.2 1 noname 0.0158 26 C16 -9.1092 10.8498 -3.3631 C.2 1 noname 0.0158 27 C17 -9.0588 6.1693 -1.7770 C.2 1 noname 0.1004 28 C18 -9.4253 3.8779 -1.7302 C.2 1 noname -0.0303 29 C19 -10.2962 2.7965 -1.7959 C.2 1 noname -0.0360 30 C20 -8.0637 3.6638 -1.5504 C.2 1 noname -0.0360 31 C21 -8.4438 1.2870 -1.5019 C.2 1 noname -0.0574 32 C22 -9.8054 1.5011 -1.6817 C.2 1 noname -0.0585 33 C23 -7.5730 2.3684 -1.4362 C.2 1 noname -0.0585 34 C24 -7.9284 -0.0737 -1.3819 C.3 1 noname -0.0027 35 H1 -12.7840 16.9410 -8.1115 H 1 noname 0.0488 36 H2 -11.8445 18.4655 -7.8914 H 1 noname 0.0488 37 H3 -15.6087 19.8195 -6.0001 H 1 noname 0.0315 38 H4 -14.4634 20.4281 -4.7810 H 1 noname 0.0315 39 H5 -15.1226 17.9633 -8.5943 H 1 noname 0.0277 40 H6 -15.5265 19.4141 -7.6454 H 1 noname 0.0277 41 H7 -14.2575 19.4903 -8.8913 H 1 noname 0.0277 42 H8 -11.2291 13.5339 -5.1763 H 1 noname 0.0436 43 H9 -9.9435 14.4862 -4.3961 H 1 noname 0.0436 44 H10 -12.5225 13.5469 -3.0608 H 1 noname 0.0329 45 H11 -11.2369 14.4992 -2.2806 H 1 noname 0.0329 46 H12 -12.3607 15.8188 -4.0701 H 1 noname 0.1323 47 H13 -16.3507 19.2292 -3.7089 H 1 noname 0.0234 48 H14 -15.9577 17.7698 -4.6490 H 1 noname 0.0234 49 H15 -14.8124 18.3783 -3.4299 H 1 noname 0.0234 50 H16 -11.6347 12.2239 -0.8785 H 1 noname 0.0626 51 H17 -9.6313 12.5103 -4.5294 H 1 noname 0.0626 52 H18 -10.4346 10.1945 -0.3791 H 1 noname 0.0639 53 H19 -8.4312 10.4809 -4.0300 H 1 noname 0.0639 54 H20 -10.4821 7.5676 -2.0126 H 1 noname 0.1550 55 H21 -10.8485 5.2762 -1.9658 H 1 noname 0.1385 56 H22 -11.2953 2.9537 -1.9278 H 1 noname 0.0639 57 H23 -7.4246 4.4574 -1.5022 H 1 noname 0.0639 58 H24 -10.4445 0.7075 -1.7299 H 1 noname 0.0625 59 H25 -6.5738 2.2112 -1.3042 H 1 noname 0.0625 60 H26 -7.4346 -0.1915 -0.4174 H 1 noname 0.0279 61 H27 -8.7531 -0.7826 -1.4569 H 1 noname 0.0279 62 H28 -7.2128 -0.2630 -2.1820 H 1 noname 0.0279 @BOND 1 1 4 2 2 1 5 2 3 1 9 1 4 1 24 1 5 2 14 2 6 3 16 2 7 6 27 2 8 7 11 1 9 7 14 1 10 7 16 1 11 8 16 1 12 8 18 1 13 8 46 1 14 9 27 1 15 9 54 1 16 10 27 1 17 10 28 1 18 10 55 1 19 11 12 1 20 11 35 1 21 11 36 1 22 12 13 2 23 12 17 1 24 13 14 1 25 13 15 1 26 15 20 1 27 15 37 1 28 15 38 1 29 17 39 1 30 17 40 1 31 17 41 1 32 18 19 1 33 18 42 1 34 18 43 1 35 19 21 1 36 19 44 1 37 19 45 1 38 20 47 1 39 20 48 1 40 20 49 1 41 21 22 2 42 21 23 1 43 22 25 1 44 22 50 1 45 23 26 2 46 23 51 1 47 24 25 2 48 24 26 1 49 25 52 1 50 26 53 1 51 28 29 2 52 28 30 1 53 29 32 1 54 29 56 1 55 30 33 2 56 30 57 1 57 31 32 2 58 31 33 1 59 31 34 1 60 32 58 1 61 33 59 1 62 34 60 1 63 34 61 1 64 34 62 1 @SUBSTRUCTURE 1 noname 1