@MOLECULE 72710753 78 83 1 SMALL USER_CHARGES @ATOM 1 O1 1.2457 1.0347 0.6820 O.3 1 noname -0.3590 2 N1 5.5759 1.2345 3.0617 N.3 1 noname -0.3059 3 N2 -8.6542 4.1178 -4.7944 N.2 1 noname -0.2658 4 C1 -2.1126 -0.3679 -0.6935 C.3 1 noname -0.0233 5 C2 -1.0363 0.6861 -0.2558 C.3 1 noname -0.0025 6 C3 0.1864 0.0587 0.4778 C.3 1 noname 0.0942 7 C4 -3.0865 0.6349 -1.3996 C.3 1 noname -0.0330 8 C5 -1.7926 1.8884 0.3429 C.3 1 noname -0.0465 9 C6 -1.4273 -1.3913 -1.6585 C.3 1 noname -0.0433 10 C7 -3.1022 1.9006 -0.4613 C.3 1 noname -0.0492 11 C8 2.2133 0.3249 1.4868 C.3 1 noname 0.0957 12 C9 -0.0620 -0.3792 1.9450 C.3 1 noname -0.0165 13 C10 0.7257 -1.0632 -0.3680 C.2 1 noname -0.0419 14 C11 -0.0701 -1.9666 -1.1879 C.3 1 noname -0.0283 15 C12 1.3108 -0.2378 2.6070 C.3 1 noname -0.0164 16 C13 -4.4914 0.0716 -1.8127 C.3 1 noname -0.0405 17 C14 -2.8105 -1.2221 0.4339 C.3 1 noname -0.0590 18 C15 2.8099 -0.7627 0.6583 C.2 1 noname -0.0463 19 C16 3.3007 1.2311 2.1276 C.3 1 noname -0.0036 20 C17 2.0240 -1.3784 -0.2656 C.2 1 noname -0.0423 21 C18 4.4296 0.3713 2.7761 C.3 1 noname 0.0155 22 C19 -5.2510 1.1689 -2.4992 C.3 1 noname -0.0463 23 C20 -4.3969 -1.0997 -2.8395 C.3 1 noname -0.0622 24 C21 4.0269 -1.2809 0.8608 C.2 1 noname -0.0585 25 C22 4.9410 -0.8044 1.8897 C.3 1 noname -0.0185 26 C23 -6.7341 0.9787 -2.9336 C.3 1 noname 0.0081 27 C24 -7.3512 2.1169 -3.6103 C.2 1 noname -0.0441 28 C25 5.1701 2.2947 3.9829 C.3 1 noname -0.0133 29 C26 6.6431 0.4420 3.6704 C.3 1 noname -0.0133 30 C27 -8.6810 1.8395 -4.0730 C.2 1 noname -0.0288 31 C28 -6.6863 3.4045 -3.7589 C.2 1 noname -0.0331 32 C29 -9.3031 0.5285 -3.9118 C.3 1 noname 0.0069 33 C30 -9.3538 2.9264 -4.6996 C.2 1 noname -0.0120 34 C31 -7.3824 4.4488 -4.3811 C.2 1 noname -0.0154 35 H1 -0.5705 1.1258 -1.1550 H 1 noname 0.0341 36 H2 -2.6025 0.9731 -2.3360 H 1 noname 0.0311 37 H3 -2.0126 1.6932 1.3925 H 1 noname 0.0271 38 H4 -1.2372 2.8241 0.2787 H 1 noname 0.0271 39 H5 -2.1158 -2.2098 -1.8684 H 1 noname 0.0275 40 H6 -1.2048 -0.8295 -2.5657 H 1 noname 0.0275 41 H7 -3.9489 1.8357 0.2221 H 1 noname 0.0270 42 H8 -3.1892 2.7893 -1.0864 H 1 noname 0.0270 43 H9 -0.7648 0.3085 2.4154 H 1 noname 0.0300 44 H10 -0.4734 -1.3853 2.0264 H 1 noname 0.0300 45 H11 -0.2384 -2.8968 -0.6452 H 1 noname 0.0314 46 H12 0.5239 -2.3057 -2.0366 H 1 noname 0.0314 47 H13 1.2489 0.4844 3.4210 H 1 noname 0.0301 48 H14 1.7189 -1.1881 2.9511 H 1 noname 0.0301 49 H15 -5.0994 -0.1790 -0.9375 H 1 noname 0.0303 50 H16 -3.5283 -1.9054 -0.0199 H 1 noname 0.0236 51 H17 -3.3287 -0.5573 1.1251 H 1 noname 0.0236 52 H18 -2.0570 -1.7937 0.9756 H 1 noname 0.0236 53 H19 2.8439 1.8643 2.8881 H 1 noname 0.0316 54 H20 3.7555 1.8094 1.3234 H 1 noname 0.0316 55 H21 2.4133 -2.0630 -0.8655 H 1 noname 0.0627 56 H22 4.0705 -0.0310 3.7291 H 1 noname 0.0471 57 H23 -5.1558 2.0907 -1.9254 H 1 noname 0.0273 58 H24 -4.6943 1.4116 -3.4044 H 1 noname 0.0273 59 H25 -5.3998 -1.4476 -3.0871 H 1 noname 0.0233 60 H26 -3.8998 -0.7504 -3.7444 H 1 noname 0.0233 61 H27 -3.8252 -1.9193 -2.4042 H 1 noname 0.0233 62 H28 4.3214 -2.0274 0.2810 H 1 noname 0.0580 63 H29 5.2371 -1.6377 2.5269 H 1 noname 0.0326 64 H30 5.8474 -0.5079 1.3618 H 1 noname 0.0326 65 H31 -7.3341 0.7025 -2.0666 H 1 noname 0.0316 66 H32 -6.8372 0.0931 -3.5607 H 1 noname 0.0316 67 H33 7.4970 1.0850 3.8831 H 1 noname 0.0394 68 H34 6.2821 -0.0015 4.5984 H 1 noname 0.0394 69 H35 6.9456 -0.3485 2.9835 H 1 noname 0.0394 70 H36 6.0241 2.9378 4.1957 H 1 noname 0.0394 71 H37 4.3745 2.8856 3.5291 H 1 noname 0.0394 72 H38 4.8091 1.8512 4.9109 H 1 noname 0.0394 73 H39 -5.7352 3.5426 -3.4174 H 1 noname 0.0641 74 H40 -10.2097 0.6275 -3.3148 H 1 noname 0.0280 75 H41 -9.5558 0.1233 -4.8916 H 1 noname 0.0280 76 H42 -8.6083 -0.1439 -3.4087 H 1 noname 0.0280 77 H43 -10.3032 2.8324 -5.0604 H 1 noname 0.0842 78 H44 -6.9812 5.3767 -4.5168 H 1 noname 0.0839 @BOND 1 6 1 1 2 1 11 1 3 21 2 1 4 2 28 1 5 2 29 1 6 3 33 2 7 3 34 1 8 4 5 1 9 4 7 1 10 4 9 1 11 4 17 1 12 5 6 1 13 5 8 1 14 5 35 1 15 6 12 1 16 6 13 1 17 7 10 1 18 7 16 1 19 7 36 1 20 8 10 1 21 8 37 1 22 8 38 1 23 9 14 1 24 9 39 1 25 9 40 1 26 10 41 1 27 10 42 1 28 11 15 1 29 11 18 1 30 11 19 1 31 12 15 1 32 12 43 1 33 12 44 1 34 13 14 1 35 13 20 2 36 14 45 1 37 14 46 1 38 15 47 1 39 15 48 1 40 16 22 1 41 16 23 1 42 16 49 1 43 17 50 1 44 17 51 1 45 17 52 1 46 18 20 1 47 18 24 2 48 19 21 1 49 19 53 1 50 19 54 1 51 20 55 1 52 21 25 1 53 21 56 1 54 22 26 1 55 22 57 1 56 22 58 1 57 23 59 1 58 23 60 1 59 23 61 1 60 24 25 1 61 24 62 1 62 25 63 1 63 25 64 1 64 26 27 1 65 26 65 1 66 26 66 1 67 27 30 2 68 27 31 1 69 28 70 1 70 28 71 1 71 28 72 1 72 29 67 1 73 29 68 1 74 29 69 1 75 30 32 1 76 30 33 1 77 31 34 2 78 31 73 1 79 32 74 1 80 32 75 1 81 32 76 1 82 33 77 1 83 34 78 1 @SUBSTRUCTURE 1 noname 1