@MOLECULE 118753577 61 64 1 SMALL USER_CHARGES @ATOM 1 O1 1.3532 2.6920 0.4106 O.3 1 noname -0.3831 2 O2 2.5689 1.9756 2.7718 O.2 1 noname -0.2776 3 O3 0.5695 -2.0042 3.1296 O.2 1 noname -0.2875 4 O4 8.8114 -9.6728 -1.3922 O.3 1 noname -0.2753 5 N1 2.1598 -0.3814 2.2689 N.3 1 noname 0.0885 6 N2 7.6046 -3.0581 2.6738 N.3 1 noname -0.3007 7 N3 8.5355 -5.6612 2.3567 N.3 1 noname -0.0622 8 N4 9.8449 -7.3638 1.2519 N.2 1 noname -0.2224 9 N5 7.5106 -7.1963 0.9277 N.2 1 noname -0.2224 10 C1 0.0191 0.5681 0.5892 C.3 1 noname 0.0131 11 C2 -1.0368 1.2180 1.5247 C.3 1 noname -0.0441 12 C3 -0.5904 0.6804 -0.8219 C.3 1 noname -0.0441 13 C4 1.4249 1.2891 0.6504 C.3 1 noname 0.1339 14 C5 -1.9452 1.3945 -0.7453 C.3 1 noname -0.0526 15 C6 -2.2869 1.5895 0.7300 C.3 1 noname -0.0526 16 C7 0.1538 -0.9596 0.9065 C.3 1 noname 0.0305 17 C8 2.1229 1.0816 2.0206 C.2 1 noname 0.0987 18 C9 0.9288 -1.2144 2.2298 C.2 1 noname 0.0862 19 C10 3.2690 -0.8624 3.0756 C.3 1 noname 0.0137 20 C11 4.2530 -1.4416 2.0578 C.3 1 noname -0.0382 21 C12 5.5533 -1.6501 2.7895 C.3 1 noname -0.0391 22 C13 6.5221 -2.4381 1.8879 C.3 1 noname -0.0016 23 C14 8.7709 -3.3478 1.7755 C.3 1 noname 0.0116 24 C15 7.0690 -4.0970 3.6424 C.3 1 noname 0.0116 25 C16 9.5461 -4.6293 2.2147 C.3 1 noname 0.0188 26 C17 7.3663 -5.5570 3.2357 C.3 1 noname 0.0188 27 C18 8.6560 -6.7563 1.5526 C.2 1 noname 0.0697 28 C19 9.9221 -8.3436 0.2797 C.2 1 noname 0.0379 29 C20 7.5179 -8.1542 -0.0343 C.2 1 noname 0.0379 30 C21 8.7539 -8.7492 -0.4092 C.2 1 noname 0.0265 31 H1 -0.7286 -0.3174 -1.2384 H 1 noname 0.0273 32 H2 0.0873 1.1939 -1.5038 H 1 noname 0.0273 33 H3 -1.3038 0.5158 2.3145 H 1 noname 0.0273 34 H4 -0.6076 2.1420 1.9121 H 1 noname 0.0273 35 H5 2.0915 0.8712 -0.1165 H 1 noname 0.0704 36 H6 -0.8386 -1.4054 0.9750 H 1 noname 0.0368 37 H7 0.7622 -1.3657 0.0983 H 1 noname 0.0368 38 H8 -3.1038 0.9224 1.0050 H 1 noname 0.0267 39 H9 -2.7091 0.7760 -1.2165 H 1 noname 0.0267 40 H10 -1.8032 2.3753 -1.1991 H 1 noname 0.0267 41 H11 -2.6228 2.6043 0.9432 H 1 noname 0.0267 42 H12 2.9204 -1.6561 3.7363 H 1 noname 0.0441 43 H13 3.7900 -0.0661 3.6072 H 1 noname 0.0441 44 H14 2.2522 3.0786 0.4620 H 1 noname 0.2111 45 H15 3.8809 -2.4007 1.6978 H 1 noname 0.0280 46 H16 4.4305 -0.7635 1.2230 H 1 noname 0.0280 47 H17 5.3691 -2.2131 3.7044 H 1 noname 0.0280 48 H18 5.9876 -0.7014 3.1048 H 1 noname 0.0280 49 H19 5.9722 -3.2123 1.3529 H 1 noname 0.0430 50 H20 6.9336 -1.7628 1.1377 H 1 noname 0.0430 51 H21 5.9934 -3.9643 3.7594 H 1 noname 0.0444 52 H22 7.6206 -3.9570 4.5720 H 1 noname 0.0444 53 H23 8.4191 -3.4692 0.7510 H 1 noname 0.0444 54 H24 9.4249 -2.4784 1.7068 H 1 noname 0.0444 55 H25 6.4956 -5.9788 2.7338 H 1 noname 0.0449 56 H26 7.5223 -6.1446 4.1404 H 1 noname 0.0449 57 H27 10.0231 -4.4528 3.1788 H 1 noname 0.0449 58 H28 10.3309 -4.9059 1.5108 H 1 noname 0.0449 59 H29 10.8202 -8.7740 0.0590 H 1 noname 0.0869 60 H30 6.6483 -8.4433 -0.4822 H 1 noname 0.0869 61 H31 7.9120 -9.8252 -1.7503 H 1 noname 0.2183 @BOND 1 1 13 1 2 1 44 1 3 2 17 2 4 3 18 2 5 4 30 1 6 4 61 1 7 5 17 1 8 5 18 1 9 5 19 1 10 6 22 1 11 6 23 1 12 6 24 1 13 7 25 1 14 7 26 1 15 7 27 1 16 8 27 2 17 8 28 1 18 9 27 1 19 9 29 2 20 10 11 1 21 10 12 1 22 10 13 1 23 10 16 1 24 11 15 1 25 11 33 1 26 11 34 1 27 12 14 1 28 12 31 1 29 12 32 1 30 13 17 1 31 13 35 1 32 14 15 1 33 14 39 1 34 14 40 1 35 15 38 1 36 15 41 1 37 16 18 1 38 16 36 1 39 16 37 1 40 19 20 1 41 19 42 1 42 19 43 1 43 20 21 1 44 20 45 1 45 20 46 1 46 21 22 1 47 21 47 1 48 21 48 1 49 22 49 1 50 22 50 1 51 23 25 1 52 23 53 1 53 23 54 1 54 24 26 1 55 24 51 1 56 24 52 1 57 25 57 1 58 25 58 1 59 26 55 1 60 26 56 1 61 28 30 2 62 28 59 1 63 29 30 1 64 29 60 1 @SUBSTRUCTURE 1 noname 1