@MOLECULE 66743186 48 48 1 SMALL USER_CHARGES @ATOM 1 O1 1.5326 -3.5580 -0.1107 O.3 1 noname -0.3892 2 O2 4.5055 -4.3376 -2.0748 O.3 1 noname -0.2630 3 O3 5.1845 -2.1856 -3.6289 O.3 1 noname -0.2585 4 O4 7.0285 -0.5674 -1.4063 O.2 1 noname -0.2879 5 N1 3.0503 -4.9684 1.8277 N.3 1 noname -0.3093 6 N2 6.3971 0.4214 -3.3186 N.3 1 noname -0.0740 7 C1 3.4070 -6.1994 2.5313 C.3 1 noname 0.0099 8 C2 3.2749 -5.1441 0.3938 C.3 1 noname 0.0241 9 C3 2.9016 -3.8559 -0.3424 C.3 1 noname 0.0904 10 C4 3.1720 -6.0156 4.0319 C.3 1 noname -0.0474 11 C5 4.8820 -6.5204 2.2816 C.3 1 noname -0.0474 12 C6 2.5403 -7.3504 2.0165 C.3 1 noname -0.0474 13 C7 3.1366 -4.0397 -1.8431 C.3 1 noname 0.0807 14 C8 4.7129 -4.4998 -3.3989 C.2 1 noname 0.0260 15 C9 5.0573 -3.4081 -4.1873 C.2 1 noname 0.0256 16 C10 4.5819 -5.7586 -3.9738 C.2 1 noname -0.0221 17 C11 5.2708 -3.5751 -5.5506 C.2 1 noname -0.0217 18 C12 4.7955 -5.9256 -5.3371 C.2 1 noname -0.0631 19 C13 5.1399 -4.8338 -6.1255 C.2 1 noname -0.0634 20 C14 6.5253 -1.9980 -3.2006 C.3 1 noname 0.1269 21 C15 6.6628 -0.6759 -2.5967 C.2 1 noname 0.0496 22 C16 5.9107 1.5824 -2.6834 C.3 1 noname -0.0088 23 H1 3.6292 -4.1996 2.1715 H 1 noname 0.1228 24 H2 2.6574 -5.9641 0.0271 H 1 noname 0.0455 25 H3 4.3257 -5.3728 0.2159 H 1 noname 0.0455 26 H4 3.5190 -3.0359 0.0242 H 1 noname 0.0638 27 H5 3.4379 -6.9333 4.5564 H 1 noname 0.0249 28 H6 2.8063 -8.2682 2.5411 H 1 noname 0.0249 29 H7 1.4895 -7.1218 2.1944 H 1 noname 0.0249 30 H8 2.7078 -7.4814 0.9475 H 1 noname 0.0249 31 H9 5.1479 -7.4381 2.8061 H 1 noname 0.0249 32 H10 5.0494 -6.6514 1.2125 H 1 noname 0.0249 33 H11 5.4994 -5.7004 2.6483 H 1 noname 0.0249 34 H12 2.1212 -5.7869 4.2097 H 1 noname 0.0249 35 H13 3.7894 -5.1956 4.3986 H 1 noname 0.0249 36 H14 2.5192 -4.8597 -2.2098 H 1 noname 0.0599 37 H15 2.8706 -3.1220 -2.3676 H 1 noname 0.0599 38 H16 1.2935 -2.7328 -0.5823 H 1 noname 0.2106 39 H17 4.3292 -6.5597 -3.3953 H 1 noname 0.0651 40 H18 5.5236 -2.7740 -6.1291 H 1 noname 0.0651 41 H19 4.6994 -6.8492 -5.7590 H 1 noname 0.0623 42 H20 5.2966 -4.9564 -7.1259 H 1 noname 0.0623 43 H21 6.7823 -2.7614 -2.4662 H 1 noname 0.0670 44 H22 7.1948 -2.0777 -4.0570 H 1 noname 0.0670 45 H23 6.5393 0.4169 -4.2781 H 1 noname 0.1307 46 H24 4.9351 1.8404 -3.0954 H 1 noname 0.0396 47 H25 5.8160 1.3985 -1.6132 H 1 noname 0.0396 48 H26 6.6049 2.4059 -2.8505 H 1 noname 0.0396 @BOND 1 9 1 1 2 1 38 1 3 2 13 1 4 2 14 1 5 3 15 1 6 3 20 1 7 4 21 2 8 5 7 1 9 5 8 1 10 5 23 1 11 6 21 1 12 6 22 1 13 6 45 1 14 7 10 1 15 7 11 1 16 7 12 1 17 8 9 1 18 8 24 1 19 8 25 1 20 9 13 1 21 9 26 1 22 10 27 1 23 10 34 1 24 10 35 1 25 11 31 1 26 11 32 1 27 11 33 1 28 12 28 1 29 12 29 1 30 12 30 1 31 13 36 1 32 13 37 1 33 14 15 1 34 14 16 2 35 15 17 2 36 16 18 1 37 16 39 1 38 17 19 1 39 17 40 1 40 18 19 2 41 18 41 1 42 19 42 1 43 20 21 1 44 20 43 1 45 20 44 1 46 22 46 1 47 22 47 1 48 22 48 1 @SUBSTRUCTURE 1 noname 1