@MOLECULE 76957978 58 60 1 SMALL USER_CHARGES @ATOM 1 N1 0.5046 -4.0446 2.1716 N.3 1 noname -0.3141 2 C1 0.7340 -6.4322 3.9105 C.3 1 noname -0.0399 3 C2 1.5557 -7.7506 4.1089 C.3 1 noname -0.0504 4 C3 -0.5157 -6.2680 4.8468 C.3 1 noname -0.0504 5 C4 1.6421 -5.1570 3.9924 C.3 1 noname -0.0352 6 C5 0.9208 -8.8595 4.9808 C.3 1 noname -0.0530 7 C6 -0.3920 -6.9060 6.2431 C.3 1 noname -0.0530 8 C7 0.0603 -8.3966 6.2021 C.3 1 noname -0.0533 9 C8 0.8938 -3.8516 3.5872 C.3 1 noname 0.0042 10 C9 1.8310 -2.6754 3.8626 C.3 1 noname -0.0497 11 C10 -0.7098 -3.2941 1.8243 C.3 1 noname -0.0037 12 C11 -0.9136 -3.4053 0.3224 C.3 1 noname -0.0296 13 C12 -1.5445 -2.0973 -0.2647 C.3 1 noname 0.0415 14 C13 -0.7161 -0.8406 -0.0137 C.2 1 noname -0.0532 15 C14 -2.0045 -2.3019 -1.6975 C.2 1 noname -0.0532 16 C15 -2.8650 -3.4247 -2.0424 C.2 1 noname -0.0587 17 C16 -1.4296 0.3740 0.2875 C.2 1 noname -0.0587 18 C17 -1.6040 -1.3905 -2.7485 C.2 1 noname -0.0587 19 C18 0.7223 -0.8103 -0.1904 C.2 1 noname -0.0587 20 C19 -3.2388 -3.6644 -3.3901 C.2 1 noname -0.0616 21 C20 -0.7267 1.6161 0.3630 C.2 1 noname -0.0616 22 C21 -1.9845 -1.6088 -4.0972 C.2 1 noname -0.0616 23 C22 1.4260 0.4254 -0.1100 C.2 1 noname -0.0616 24 C23 -2.7817 -2.7542 -4.3965 C.2 1 noname -0.0651 25 C24 0.6849 1.6194 0.1487 C.2 1 noname -0.0651 26 H1 0.2910 -6.4313 2.9146 H 1 noname 0.0303 27 H2 1.8230 -8.1621 3.1356 H 1 noname 0.0269 28 H3 2.4502 -7.4447 4.6515 H 1 noname 0.0269 29 H4 -1.3999 -6.6608 4.3449 H 1 noname 0.0269 30 H5 -0.7360 -5.2066 4.9606 H 1 noname 0.0269 31 H6 2.0320 -5.0530 5.0049 H 1 noname 0.0285 32 H7 2.4907 -5.2963 3.3225 H 1 noname 0.0285 33 H8 -1.3470 -6.8303 6.7630 H 1 noname 0.0266 34 H9 0.3944 -6.3593 6.7634 H 1 noname 0.0266 35 H10 0.3293 -9.5234 4.3503 H 1 noname 0.0266 36 H11 1.7165 -9.5088 5.3460 H 1 noname 0.0266 37 H12 -0.8116 -9.0436 6.2983 H 1 noname 0.0266 38 H13 0.6554 -8.5354 7.1046 H 1 noname 0.0266 39 H14 0.0306 -3.6838 4.2429 H 1 noname 0.0462 40 H15 1.2721 -3.7506 1.5642 H 1 noname 0.1224 41 H16 2.0504 -2.6277 4.9293 H 1 noname 0.0246 42 H17 1.3523 -1.7480 3.5483 H 1 noname 0.0246 43 H18 2.7586 -2.8121 3.3067 H 1 noname 0.0246 44 H19 -1.5657 -3.7291 2.3403 H 1 noname 0.0428 45 H20 -0.6335 -2.2459 2.1136 H 1 noname 0.0428 46 H21 -1.5650 -4.2519 0.1059 H 1 noname 0.0289 47 H22 0.0571 -3.5358 -0.1560 H 1 noname 0.0289 48 H23 -2.5009 -1.9889 0.2469 H 1 noname 0.0402 49 H24 -3.2028 -4.0458 -1.3072 H 1 noname 0.0625 50 H25 -2.4367 0.3475 0.4468 H 1 noname 0.0625 51 H26 -1.0371 -0.5755 -2.5146 H 1 noname 0.0625 52 H27 1.2313 -1.6752 -0.3727 H 1 noname 0.0625 53 H28 -3.8195 -4.4661 -3.6361 H 1 noname 0.0622 54 H29 -1.2238 2.4833 0.5660 H 1 noname 0.0622 55 H30 2.4379 0.4574 -0.2344 H 1 noname 0.0622 56 H31 -1.6961 -0.9646 -4.8336 H 1 noname 0.0622 57 H32 -3.0365 -2.9318 -5.3681 H 1 noname 0.0622 58 H33 1.1837 2.5085 0.1816 H 1 noname 0.0622 @BOND 1 9 1 1 2 1 11 1 3 1 40 1 4 2 3 1 5 2 4 1 6 2 5 1 7 2 26 1 8 3 6 1 9 3 27 1 10 3 28 1 11 4 7 1 12 4 29 1 13 4 30 1 14 5 9 1 15 5 31 1 16 5 32 1 17 6 8 1 18 6 35 1 19 6 36 1 20 7 8 1 21 7 33 1 22 7 34 1 23 8 37 1 24 8 38 1 25 9 10 1 26 9 39 1 27 10 41 1 28 10 42 1 29 10 43 1 30 11 12 1 31 11 44 1 32 11 45 1 33 12 13 1 34 12 46 1 35 12 47 1 36 13 14 1 37 13 15 1 38 13 48 1 39 14 17 2 40 14 19 1 41 15 16 2 42 15 18 1 43 16 20 1 44 16 49 1 45 17 21 1 46 17 50 1 47 18 22 2 48 18 51 1 49 19 23 2 50 19 52 1 51 20 24 2 52 20 53 1 53 21 25 2 54 21 54 1 55 22 24 1 56 22 56 1 57 23 25 1 58 23 55 1 59 24 57 1 60 25 58 1 @SUBSTRUCTURE 1 noname 1