@MOLECULE 76963509 58 63 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3264 1.0243 -1.8651 O.3 1 noname -0.3610 2 O2 -2.4364 -2.9671 2.2479 O.3 1 noname -0.3880 3 N1 0.4408 2.3600 -0.1953 N.3 1 noname -0.2749 4 C1 -0.0427 -0.0348 0.4595 C.3 1 noname 0.0171 5 C2 -0.9439 -1.3154 0.2316 C.3 1 noname -0.0226 6 C3 -0.2479 0.4702 1.9662 C.3 1 noname -0.0250 7 C4 -2.5131 -1.1528 0.5795 C.3 1 noname 0.0038 8 C5 0.7390 1.6944 2.2125 C.3 1 noname -0.0162 9 C6 -0.4389 1.1961 -0.4498 C.3 1 noname 0.1167 10 C7 -1.7583 0.7419 2.3377 C.3 1 noname -0.0485 11 C8 -2.8717 -0.1498 1.7195 C.3 1 noname -0.0442 12 C9 1.4796 -0.4667 0.2752 C.3 1 noname -0.0432 13 C10 -0.7501 -2.2150 -1.0784 C.3 1 noname -0.0424 14 C11 -3.3316 -0.7715 -0.7350 C.3 1 noname -0.0439 15 C12 -2.1061 -2.9496 -1.4222 C.3 1 noname -0.0177 16 C13 -3.0250 -2.6043 1.0076 C.3 1 noname 0.0810 17 C14 0.4518 2.8672 1.2059 C.3 1 noname 0.0064 18 C15 2.2224 1.1909 2.1090 C.3 1 noname -0.0463 19 C16 2.5974 0.4760 0.7843 C.3 1 noname -0.0520 20 C17 -3.0951 -1.8167 -1.8934 C.3 1 noname -0.0459 21 C18 -2.6077 -3.6525 -0.1004 C.2 1 noname -0.0634 22 C19 0.7084 2.3126 3.6282 C.3 1 noname -0.0581 23 C20 0.1009 3.3132 -1.2497 C.3 1 noname 0.0243 24 C21 -0.3301 2.3680 -2.3885 C.3 1 noname 0.0616 25 C22 -2.6717 -4.9710 0.0620 C.2 1 noname -0.0789 26 H1 -0.5294 -1.9762 1.0035 H 1 noname 0.0317 27 H2 0.0250 -0.3509 2.6463 H 1 noname 0.0316 28 H3 -1.4922 1.4439 -0.2371 H 1 noname 0.0784 29 H4 -1.9930 1.7914 2.1603 H 1 noname 0.0270 30 H5 -1.8452 0.6660 3.4216 H 1 noname 0.0270 31 H6 -3.7054 0.4771 1.4031 H 1 noname 0.0273 32 H7 -3.3140 -0.7265 2.5319 H 1 noname 0.0273 33 H8 1.6627 -0.7159 -0.7701 H 1 noname 0.0274 34 H9 1.5809 -1.3593 0.8924 H 1 noname 0.0274 35 H10 -0.4585 -1.5802 -1.9152 H 1 noname 0.0276 36 H11 0.0446 -2.9320 -0.8724 H 1 noname 0.0276 37 H12 -4.3949 -0.7241 -0.5000 H 1 noname 0.0273 38 H13 -3.0392 0.2162 -1.0913 H 1 noname 0.0273 39 H14 -1.9318 -3.6656 -2.2254 H 1 noname 0.0349 40 H15 -4.1020 -2.6117 1.1748 H 1 noname 0.0654 41 H16 -0.5139 3.3164 1.4374 H 1 noname 0.0437 42 H17 1.1549 3.6926 1.3179 H 1 noname 0.0437 43 H18 2.9022 2.0265 2.2759 H 1 noname 0.0273 44 H19 2.3311 0.4376 2.8893 H 1 noname 0.0273 45 H20 2.8208 1.2205 0.0202 H 1 noname 0.0267 46 H21 3.5273 -0.0790 0.9087 H 1 noname 0.0267 47 H22 -4.0474 -2.2622 -2.1809 H 1 noname 0.0273 48 H23 -2.7801 -1.2987 -2.7992 H 1 noname 0.0273 49 H24 1.4197 3.1369 3.6801 H 1 noname 0.0236 50 H25 -0.2941 2.6837 3.8411 H 1 noname 0.0236 51 H26 0.9782 1.5532 4.3622 H 1 noname 0.0236 52 H27 -0.7517 3.9148 -0.9345 H 1 noname 0.0455 53 H28 0.9063 4.0066 -1.4916 H 1 noname 0.0455 54 H29 -1.3370 2.6280 -2.7149 H 1 noname 0.0580 55 H30 0.3594 2.4073 -3.2317 H 1 noname 0.0580 56 H31 -2.7504 -3.8575 2.5105 H 1 noname 0.2109 57 H32 -2.3949 -5.5743 -0.6725 H 1 noname 0.0538 58 H33 -2.9962 -5.3492 0.9175 H 1 noname 0.0538 @BOND 1 1 9 1 2 1 24 1 3 16 2 1 4 2 56 1 5 3 9 1 6 3 17 1 7 3 23 1 8 4 5 1 9 4 6 1 10 4 9 1 11 4 12 1 12 5 7 1 13 5 13 1 14 5 26 1 15 6 8 1 16 6 10 1 17 6 27 1 18 7 11 1 19 7 14 1 20 7 16 1 21 8 17 1 22 8 18 1 23 8 22 1 24 9 28 1 25 10 11 1 26 10 29 1 27 10 30 1 28 11 31 1 29 11 32 1 30 12 19 1 31 12 33 1 32 12 34 1 33 13 15 1 34 13 35 1 35 13 36 1 36 14 20 1 37 14 37 1 38 14 38 1 39 15 20 1 40 15 21 1 41 15 39 1 42 16 21 1 43 16 40 1 44 17 41 1 45 17 42 1 46 18 19 1 47 18 43 1 48 18 44 1 49 19 45 1 50 19 46 1 51 20 47 1 52 20 48 1 53 21 25 2 54 22 49 1 55 22 50 1 56 22 51 1 57 23 24 1 58 23 52 1 59 23 53 1 60 24 54 1 61 24 55 1 62 25 57 1 63 25 58 1 @SUBSTRUCTURE 1 noname 1