@MOLECULE 119025810 72 71 1 SMALL USER_CHARGES @ATOM 1 O1 -3.4209 2.8737 0.8495 O.2 1 noname -0.2968 2 O2 0.7670 5.7132 0.8772 O.3 1 noname -0.3776 3 O3 3.7540 7.3110 2.1906 O.3 1 noname -0.3765 4 O4 5.8872 10.0133 3.4257 O.3 1 noname -0.3938 5 N1 -1.3720 3.1269 -0.4005 N.3 1 noname -0.0788 6 C1 0.3205 -1.6667 -0.6650 C.3 1 noname -0.0533 7 C2 -0.9778 -1.1561 -0.0288 C.3 1 noname -0.0528 8 C3 0.3748 -3.1852 -0.5064 C.3 1 noname -0.0530 9 C4 -1.0511 0.3554 -0.1878 C.3 1 noname -0.0450 10 C5 1.6822 -3.6746 -1.1508 C.3 1 noname -0.0498 11 C6 -2.3636 0.8884 0.4170 C.3 1 noname 0.0212 12 C7 1.7556 -5.1781 -1.0051 C.3 1 noname -0.0350 13 C8 -2.4250 2.3759 0.2498 C.2 1 noname 0.0378 14 C9 2.9667 -5.7378 -1.5898 C.2 1 noname -0.0870 15 C10 -1.0445 4.4331 -0.0323 C.3 1 noname 0.0262 16 C11 3.2304 -7.0379 -1.5634 C.2 1 noname -0.0859 17 C12 0.4088 4.3868 0.4819 C.3 1 noname 0.0598 18 C13 2.3707 -8.0404 -0.9638 C.3 1 noname -0.0169 19 C14 2.9695 -8.7487 0.1503 C.2 1 noname -0.0844 20 C15 2.1153 5.7845 1.3477 C.3 1 noname 0.0702 21 C16 2.4020 7.2317 1.7230 C.3 1 noname 0.0702 22 C17 2.2676 -9.6550 0.8737 C.2 1 noname -0.0844 23 C18 0.8782 -10.0409 0.6172 C.3 1 noname -0.0169 24 C19 4.1046 8.6473 2.5657 C.3 1 noname 0.0699 25 C20 0.0089 -9.5528 1.6760 C.2 1 noname -0.0860 26 C21 5.5545 8.6816 3.0575 C.3 1 noname 0.0666 27 C22 -0.9300 -8.5882 1.5709 C.2 1 noname -0.0871 28 C23 -1.2941 -7.8036 0.4015 C.3 1 noname -0.0379 29 C24 -2.7151 -8.0743 -0.0435 C.3 1 noname -0.0619 30 H1 0.3514 -1.4101 -1.7316 H 1 noname 0.0266 31 H2 1.1916 -1.2162 -0.1728 H 1 noname 0.0266 32 H3 -1.8349 -1.6142 -0.5293 H 1 noname 0.0267 33 H4 -0.9940 -1.4172 1.0330 H 1 noname 0.0267 34 H5 -0.4928 -3.6443 -0.9989 H 1 noname 0.0267 35 H6 0.3468 -3.4512 0.5586 H 1 noname 0.0267 36 H7 -1.0044 0.5939 -1.2534 H 1 noname 0.0271 37 H8 -0.1804 0.8042 0.3051 H 1 noname 0.0271 38 H9 1.6944 -3.4167 -2.2151 H 1 noname 0.0270 39 H10 2.5416 -3.2228 -0.6438 H 1 noname 0.0270 40 H11 -3.2280 0.4338 -0.0597 H 1 noname 0.0361 41 H12 -2.3796 0.6567 1.4857 H 1 noname 0.0361 42 H13 0.8677 -5.6032 -1.4925 H 1 noname 0.0309 43 H14 1.7145 -5.4100 0.0668 H 1 noname 0.0309 44 H15 3.6228 -5.1218 -2.0262 H 1 noname 0.0572 45 H16 -0.7514 2.6708 -0.9905 H 1 noname 0.1310 46 H17 -1.6620 4.8020 0.7849 H 1 noname 0.0456 47 H18 -1.1321 5.0911 -0.8984 H 1 noname 0.0456 48 H19 4.0581 -7.3504 -2.0069 H 1 noname 0.0575 49 H20 0.4853 3.7106 1.3467 H 1 noname 0.0579 50 H21 1.0755 4.0286 -0.3081 H 1 noname 0.0579 51 H22 1.4753 -7.5842 -0.5469 H 1 noname 0.0353 52 H23 2.0542 -8.6993 -1.7687 H 1 noname 0.0353 53 H24 3.9066 -8.4930 0.4363 H 1 noname 0.0575 54 H25 2.2469 5.1548 2.2308 H 1 noname 0.0590 55 H26 2.8083 5.4786 0.5607 H 1 noname 0.0590 56 H27 1.7011 7.5342 2.5052 H 1 noname 0.0590 57 H28 2.2594 7.8559 0.8372 H 1 noname 0.0590 58 H29 2.7664 -10.0344 1.6467 H 1 noname 0.0575 59 H30 0.4896 -9.6943 -0.3537 H 1 noname 0.0353 60 H31 0.8385 -11.1269 0.5456 H 1 noname 0.0353 61 H32 3.4522 8.9938 3.3709 H 1 noname 0.0590 62 H33 4.0093 9.3150 1.7059 H 1 noname 0.0590 63 H34 0.1407 -9.9632 2.5686 H 1 noname 0.0575 64 H35 5.6693 8.0284 3.9241 H 1 noname 0.0587 65 H36 6.2250 8.3487 2.2635 H 1 noname 0.0587 66 H37 -1.4247 -8.3967 2.3947 H 1 noname 0.0572 67 H38 -1.1796 -6.7592 0.6113 H 1 noname 0.0307 68 H39 -0.7050 -8.0066 -0.4879 H 1 noname 0.0307 69 H40 -2.9435 -7.4670 -0.9194 H 1 noname 0.0233 70 H41 -3.4029 -7.8214 0.7634 H 1 noname 0.0233 71 H42 -2.8224 -9.1295 -0.2950 H 1 noname 0.0233 72 H43 6.8144 10.0429 3.7417 H 1 noname 0.2101 @BOND 1 1 13 2 2 2 17 1 3 2 20 1 4 3 21 1 5 3 24 1 6 4 26 1 7 4 72 1 8 5 13 1 9 5 15 1 10 5 45 1 11 6 7 1 12 6 8 1 13 6 30 1 14 6 31 1 15 7 9 1 16 7 32 1 17 7 33 1 18 8 10 1 19 8 34 1 20 8 35 1 21 9 11 1 22 9 36 1 23 9 37 1 24 10 12 1 25 10 38 1 26 10 39 1 27 11 13 1 28 11 40 1 29 11 41 1 30 12 14 1 31 12 42 1 32 12 43 1 33 14 16 2 34 14 44 1 35 15 17 1 36 15 46 1 37 15 47 1 38 16 18 1 39 16 48 1 40 17 49 1 41 17 50 1 42 18 19 1 43 18 51 1 44 18 52 1 45 19 22 2 46 19 53 1 47 20 21 1 48 20 54 1 49 20 55 1 50 21 56 1 51 21 57 1 52 22 23 1 53 22 58 1 54 23 25 1 55 23 59 1 56 23 60 1 57 24 26 1 58 24 61 1 59 24 62 1 60 25 27 2 61 25 63 1 62 26 64 1 63 26 65 1 64 27 28 1 65 27 66 1 66 28 29 1 67 28 67 1 68 28 68 1 69 29 69 1 70 29 70 1 71 29 71 1 @SUBSTRUCTURE 1 noname 1