@MOLECULE 174672 66 71 1 SMALL USER_CHARGES @ATOM 1 O1 5.5153 3.6898 0.4056 O.3 1 noname -0.2703 2 C1 4.1408 3.8034 0.5523 C.2 1 noname 0.0027 3 C2 6.0006 2.4192 -0.1044 C.3 1 noname 0.0671 4 C3 3.3400 2.6481 0.8744 C.2 1 noname -0.0009 5 C4 3.5587 5.1008 0.4639 C.2 1 noname -0.0313 6 C5 5.3936 1.2138 0.6644 C.3 1 noname 0.0352 7 N1 4.0247 1.4468 1.0874 N.3 1 noname 0.0485 8 C6 1.9094 2.8002 1.0136 C.2 1 noname -0.0444 9 C7 2.1531 5.2206 0.6633 C.2 1 noname -0.0703 10 C8 3.3639 0.4610 1.7372 C.2 1 noname 0.0986 11 C9 1.3325 4.0866 0.9234 C.2 1 noname -0.0722 12 N2 2.8198 0.6561 2.9722 N.2 1 noname -0.2206 13 N3 2.9537 -0.5759 0.9944 N.2 1 noname -0.2273 14 C10 1.7919 -0.1008 3.4322 C.2 1 noname 0.0530 15 C11 1.9816 -1.4111 1.4286 C.2 1 noname 0.0584 16 N4 1.1757 0.2239 4.6095 N.2 1 noname -0.2039 17 C12 1.3005 -1.1834 2.6456 C.2 1 noname -0.0046 18 N5 1.8090 -2.4685 0.6593 N.3 1 noname -0.0852 19 C13 0.0816 -0.4475 5.0934 C.2 1 noname 0.0301 20 C14 0.1793 -1.9147 3.1481 C.2 1 noname -0.0127 21 C15 0.8190 -2.4714 -0.3787 C.3 1 noname 0.0365 22 C16 2.8303 -3.4548 0.8065 C.3 1 noname 0.0284 23 C17 -0.5097 -0.0521 6.2876 C.2 1 noname -0.0382 24 C18 -0.4443 -1.5512 4.3651 C.2 1 noname -0.0098 25 C19 1.2895 -3.3012 -1.6283 C.3 1 noname 0.0625 26 C20 0.5223 -1.0321 -0.8045 C.3 1 noname -0.0469 27 C21 3.5811 -3.5368 -0.5644 C.3 1 noname 0.0599 28 C22 -0.4641 1.2812 6.6777 C.2 1 noname -0.0113 29 C23 -1.1466 -0.9901 7.0917 C.2 1 noname -0.0221 30 O2 2.7394 -3.4809 -1.7702 O.3 1 noname -0.3783 31 C24 -1.0554 1.6766 7.8719 C.2 1 noname -0.0052 32 C25 -1.7379 -0.5948 8.2859 C.2 1 noname -0.0188 33 C26 -1.6923 0.7386 8.6760 C.2 1 noname 0.0214 34 C27 -1.0076 3.0771 8.2816 C.3 1 noname 0.0708 35 O3 -2.2666 1.1226 9.8359 O.3 1 noname -0.2736 36 O4 -0.3370 3.1827 9.5288 O.3 1 noname -0.3914 37 C28 -3.6186 1.4853 9.5973 C.3 1 noname 0.0423 38 H1 5.6361 2.3694 -1.1304 H 1 noname 0.0585 39 H2 7.0724 2.4267 0.0934 H 1 noname 0.0585 40 H3 4.1712 5.9767 0.2499 H 1 noname 0.0650 41 H4 5.3301 0.3812 -0.0362 H 1 noname 0.0464 42 H5 5.9561 1.1042 1.5916 H 1 noname 0.0464 43 H6 1.2624 1.9404 1.1875 H 1 noname 0.0640 44 H7 1.6925 6.2074 0.6156 H 1 noname 0.0623 45 H8 0.2567 4.2039 1.0541 H 1 noname 0.0623 46 H9 -0.2084 -2.7678 2.5914 H 1 noname 0.0632 47 H10 -0.0489 -2.9282 0.0968 H 1 noname 0.0492 48 H11 3.5149 -3.0638 1.5592 H 1 noname 0.0459 49 H12 2.3107 -4.3973 0.9795 H 1 noname 0.0459 50 H13 -1.3073 -2.1069 4.7320 H 1 noname 0.0645 51 H14 0.9104 -4.3142 -1.4933 H 1 noname 0.0582 52 H15 1.0076 -2.7268 -2.5107 H 1 noname 0.0582 53 H16 0.3941 -0.4102 0.0815 H 1 noname 0.0247 54 H17 1.3524 -0.6507 -1.3991 H 1 noname 0.0247 55 H18 -0.3909 -1.0101 -1.3991 H 1 noname 0.0247 56 H19 4.2013 -2.6430 -0.6328 H 1 noname 0.0580 57 H20 4.0411 -4.5240 -0.6080 H 1 noname 0.0580 58 H21 0.0353 2.0168 6.0471 H 1 noname 0.0634 59 H22 -1.1823 -2.0357 6.7858 H 1 noname 0.0630 60 H23 -2.2373 -1.3303 8.9165 H 1 noname 0.0650 61 H24 -0.3889 3.6053 7.5561 H 1 noname 0.0615 62 H25 -2.0343 3.3976 8.4582 H 1 noname 0.0615 63 H26 -0.1540 2.3040 9.8692 H 1 noname 0.2105 64 H27 -4.1313 1.6228 10.5493 H 1 noname 0.0535 65 H28 -3.6505 2.4153 9.0297 H 1 noname 0.0535 66 H29 -4.1117 0.6962 9.0297 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 2 9 6 7 1 10 7 10 1 11 8 11 2 12 9 11 1 13 10 12 2 14 10 13 1 15 12 14 1 16 13 15 2 17 14 16 2 18 14 17 1 19 15 18 1 20 15 17 1 21 16 19 1 22 17 20 2 23 21 18 1 24 18 22 1 25 19 23 1 26 19 24 2 27 20 24 1 28 21 25 1 29 21 26 1 30 22 27 1 31 23 28 2 32 23 29 1 33 25 30 1 34 27 30 1 35 28 31 1 36 29 32 2 37 31 33 2 38 31 34 1 39 32 33 1 40 33 35 1 41 34 36 1 42 35 37 1 43 3 38 1 44 3 39 1 45 5 40 1 46 6 41 1 47 6 42 1 48 8 43 1 49 9 44 1 50 11 45 1 51 20 46 1 52 21 47 1 53 22 48 1 54 22 49 1 55 24 50 1 56 25 51 1 57 25 52 1 58 26 53 1 59 26 54 1 60 26 55 1 61 27 56 1 62 27 57 1 63 28 58 1 64 29 59 1 65 32 60 1 66 34 61 1 67 34 62 1 68 36 63 1 69 37 64 1 70 37 65 1 71 37 66 1 @SUBSTRUCTURE 1 noname 1