@MOLECULE 76965726 58 63 1 SMALL USER_CHARGES @ATOM 1 O1 -3.0474 0.7811 -1.0749 O.3 1 noname -0.3610 2 O2 0.4872 -4.2760 2.1823 O.3 1 noname -0.3880 3 N1 -3.3775 1.5622 1.0044 N.3 1 noname -0.2749 4 C1 -1.7937 -0.4031 0.8006 C.3 1 noname 0.0171 5 C2 -1.4419 -1.7361 -0.0400 C.3 1 noname -0.0231 6 C3 -1.2992 -3.1146 0.8055 C.3 1 noname 0.0043 7 C4 -2.0101 -0.6925 2.3406 C.3 1 noname -0.0250 8 C5 -2.3873 0.6576 3.1164 C.3 1 noname -0.0162 9 C6 -3.0828 0.3102 0.2719 C.3 1 noname 0.1167 10 C7 -2.3559 -3.2350 1.9742 C.3 1 noname -0.0442 11 C8 -2.9466 -1.9239 2.5548 C.3 1 noname -0.0485 12 C9 -0.5235 0.5935 0.7752 C.3 1 noname -0.0432 13 C10 -1.4287 -4.4468 -0.0141 C.3 1 noname -0.0378 14 C11 -1.9740 -2.0961 -1.4776 C.3 1 noname -0.0485 15 C12 0.2117 -3.3059 1.1736 C.3 1 noname 0.0810 16 C13 -0.3386 -4.1924 -1.0630 C.3 1 noname -0.0173 17 C14 -3.6133 1.3664 2.4501 C.3 1 noname 0.0064 18 C15 -1.1107 1.5857 3.1030 C.3 1 noname -0.0463 19 C16 -1.0384 -3.2131 -2.1052 C.3 1 noname -0.0463 20 C17 -0.4968 1.8266 1.7059 C.3 1 noname -0.0520 21 C18 0.7361 -3.6768 -0.1714 C.2 1 noname -0.0634 22 C19 -2.7454 0.4830 4.6150 C.3 1 noname -0.0581 23 C20 -4.4320 2.2259 0.2401 C.3 1 noname 0.0243 24 C21 -4.1301 1.7205 -1.1833 C.3 1 noname 0.0616 25 C22 2.0216 -3.5628 -0.5165 C.2 1 noname -0.0789 26 H1 -0.4499 -1.4795 -0.4188 H 1 noname 0.0316 27 H2 -1.0687 -1.0334 2.7824 H 1 noname 0.0316 28 H3 -3.9322 -0.3860 0.3494 H 1 noname 0.0784 29 H4 -3.2113 -3.8321 1.6506 H 1 noname 0.0273 30 H5 -1.9043 -3.8021 2.7853 H 1 noname 0.0273 31 H6 -3.9297 -1.7517 2.1174 H 1 noname 0.0270 32 H7 -3.1123 -2.1088 3.6134 H 1 noname 0.0270 33 H8 -0.3471 0.9252 -0.2444 H 1 noname 0.0274 34 H9 0.3465 0.0006 1.0662 H 1 noname 0.0274 35 H10 -2.4334 -4.6017 -0.4493 H 1 noname 0.0279 36 H11 -1.2149 -5.3542 0.5772 H 1 noname 0.0279 37 H12 -3.0140 -2.4471 -1.4191 H 1 noname 0.0270 38 H13 -1.9652 -1.2392 -2.1517 H 1 noname 0.0270 39 H14 0.6433 -2.3594 1.5406 H 1 noname 0.0654 40 H15 -0.0334 -5.1212 -1.5417 H 1 noname 0.0349 41 H16 -4.5261 0.7756 2.5996 H 1 noname 0.0437 42 H17 -3.7750 2.3495 2.9081 H 1 noname 0.0437 43 H18 -0.3341 1.1339 3.7355 H 1 noname 0.0273 44 H19 -1.3584 2.5570 3.5445 H 1 noname 0.0273 45 H20 -1.6473 -3.8292 -2.7779 H 1 noname 0.0273 46 H21 -0.2583 -2.7610 -2.7168 H 1 noname 0.0273 47 H22 -0.9993 2.6753 1.2291 H 1 noname 0.0267 48 H23 0.5515 2.1333 1.8499 H 1 noname 0.0267 49 H24 -2.9854 1.4558 5.0546 H 1 noname 0.0236 50 H25 -3.6205 -0.1563 4.7455 H 1 noname 0.0236 51 H26 -1.9097 0.0577 5.1748 H 1 noname 0.0236 52 H27 -5.4313 1.8930 0.5600 H 1 noname 0.0455 53 H28 -4.3615 3.3152 0.3234 H 1 noname 0.0455 54 H29 -5.0090 1.2247 -1.5979 H 1 noname 0.0580 55 H30 -3.8282 2.5304 -1.8509 H 1 noname 0.0580 56 H31 0.1951 -5.1330 1.8477 H 1 noname 0.2109 57 H32 2.7006 -3.1987 0.1111 H 1 noname 0.0538 58 H33 2.3421 -3.8363 -1.4132 H 1 noname 0.0538 @BOND 1 1 9 1 2 1 24 1 3 15 2 1 4 2 56 1 5 3 9 1 6 3 17 1 7 3 23 1 8 4 5 1 9 4 7 1 10 4 9 1 11 4 12 1 12 5 6 1 13 5 14 1 14 5 26 1 15 6 10 1 16 6 13 1 17 6 15 1 18 7 8 1 19 7 11 1 20 7 27 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 20 1 31 12 33 1 32 12 34 1 33 13 16 1 34 13 35 1 35 13 36 1 36 14 19 1 37 14 37 1 38 14 38 1 39 15 21 1 40 15 39 1 41 16 19 1 42 16 21 1 43 16 40 1 44 17 41 1 45 17 42 1 46 18 20 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