@MOLECULE 50305307 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 1.5524 -2.0413 -0.4511 O.3 1 noname -0.3786 2 C1 0.6873 -1.0954 -1.1668 C.3 1 noname 0.0599 3 C2 1.9148 -3.3484 -1.0160 C.3 1 noname 0.0599 4 C3 -0.3248 -1.7276 -2.1767 C.3 1 noname 0.0282 5 C4 1.1517 -3.7624 -2.3094 C.3 1 noname 0.0282 6 N1 -0.1589 -3.1649 -2.2783 N.3 1 noname -0.0797 7 C5 -1.2245 -4.0367 -2.2653 C.2 1 noname 0.0741 8 N2 -1.4916 -4.7188 -1.0955 N.2 1 noname -0.2569 9 C6 -1.9898 -4.3801 -3.4110 C.2 1 noname 0.0085 10 C7 -2.4120 -5.7222 -0.9851 C.2 1 noname 0.0677 11 N3 -2.0065 -3.9602 -4.6798 N.2 1 noname -0.2219 12 C8 -2.9268 -5.4151 -3.2787 C.2 1 noname 0.1234 13 N4 -3.1189 -6.0700 -2.0982 N.2 1 noname -0.2455 14 C9 -2.6220 -6.3699 0.2267 C.2 1 noname -0.0152 15 C10 -2.9415 -4.7013 -5.3158 C.2 1 noname -0.0426 16 N5 -3.5080 -5.5893 -4.4688 N.3 1 noname 0.0174 17 C11 -3.5638 -7.3883 0.3163 C.2 1 noname -0.0091 18 C12 -1.8902 -5.9992 1.3488 C.2 1 noname -0.0200 19 C13 -4.5189 -6.5211 -4.7815 C.3 1 noname -0.0326 20 C14 -3.7737 -8.0360 1.5281 C.2 1 noname -0.0304 21 C15 -2.1002 -6.6469 2.5606 C.2 1 noname -0.0452 22 C16 -5.8901 -5.8843 -4.5461 C.3 1 noname -0.0214 23 C17 -4.3695 -7.7546 -3.8886 C.3 1 noname -0.0214 24 C18 -3.0420 -7.6653 2.6503 C.2 1 noname -0.0315 25 C19 -4.7629 -9.1057 1.6223 C.3 1 noname 0.0683 26 C20 -6.9870 -6.8954 -4.8854 C.3 1 noname -0.0030 27 C21 -5.4665 -8.7657 -4.2279 C.3 1 noname -0.0030 28 O2 -4.4138 -10.1532 0.7295 O.3 1 noname -0.3915 29 N6 -6.8039 -8.2880 -4.5230 N.3 1 noname -0.3165 30 H1 0.0936 -0.6300 -0.3800 H 1 noname 0.0580 31 H2 1.3803 -0.4936 -1.7548 H 1 noname 0.0580 32 H3 2.9627 -3.2383 -1.2951 H 1 noname 0.0580 33 H4 1.6285 -4.0626 -0.2440 H 1 noname 0.0580 34 H5 -1.3265 -1.5894 -1.7699 H 1 noname 0.0459 35 H6 -0.0821 -1.3469 -3.1688 H 1 noname 0.0459 36 H7 1.6589 -3.3143 -3.1639 H 1 noname 0.0459 37 H8 0.9847 -4.8391 -2.2780 H 1 noname 0.0459 38 H9 -3.2031 -4.5970 -6.3688 H 1 noname 0.1016 39 H10 -4.1376 -7.6790 -0.5636 H 1 noname 0.0634 40 H11 -1.1518 -5.2006 1.2785 H 1 noname 0.0630 41 H12 -4.3652 -6.7656 -5.8325 H 1 noname 0.0511 42 H13 -1.5264 -6.3562 3.4405 H 1 noname 0.0622 43 H14 -5.9653 -5.6853 -3.4770 H 1 noname 0.0298 44 H15 -5.9840 -5.0665 -5.2606 H 1 noname 0.0298 45 H16 -3.4198 -8.2204 -4.1519 H 1 noname 0.0298 46 H17 -4.5501 -7.4260 -2.8652 H 1 noname 0.0298 47 H18 -3.2066 -8.1733 3.6005 H 1 noname 0.0626 48 H19 -4.6926 -9.5237 2.6266 H 1 noname 0.0614 49 H20 -5.7104 -8.7024 1.2650 H 1 noname 0.0614 50 H21 -7.8584 -6.5941 -4.3040 H 1 noname 0.0428 51 H22 -7.0405 -6.9212 -5.9738 H 1 noname 0.0428 52 H23 -5.1552 -9.2401 -5.1586 H 1 noname 0.0428 53 H24 -5.6041 -9.3670 -3.3292 H 1 noname 0.0428 54 H25 -4.1552 -10.9292 1.2320 H 1 noname 0.2105 55 H26 -7.5947 -8.9146 -4.4768 H 1 noname 0.1222 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 2 13 10 13 2 14 10 14 1 15 11 15 2 16 12 16 1 17 12 13 1 18 14 17 2 19 14 18 1 20 15 16 1 21 16 19 1 22 17 20 1 23 18 21 2 24 19 22 1 25 19 23 1 26 20 24 2 27 20 25 1 28 21 24 1 29 22 26 1 30 23 27 1 31 25 28 1 32 26 29 1 33 27 29 1 34 2 30 1 35 2 31 1 36 3 32 1 37 3 33 1 38 4 34 1 39 4 35 1 40 5 36 1 41 5 37 1 42 15 38 1 43 17 39 1 44 18 40 1 45 19 41 1 46 21 42 1 47 22 43 1 48 22 44 1 49 23 45 1 50 23 46 1 51 24 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 29 55 1 @SUBSTRUCTURE 1 noname 1