@MOLECULE 111713 58 60 1 SMALL USER_CHARGES @ATOM 1 O1 6.0095 -5.6573 1.7069 O.2 1 noname -0.2962 2 C1 5.6317 -4.7026 2.4198 C.2 1 noname 0.0384 3 N1 4.3296 -4.3946 2.4919 N.3 1 noname -0.0796 4 C2 6.6091 -3.9231 3.1738 C.3 1 noname 0.0446 5 C3 3.9033 -3.3176 3.2960 C.3 1 noname 0.0056 6 C4 7.3512 -4.8405 4.1477 C.3 1 noname 0.0545 7 C5 2.3823 -3.1813 3.2015 C.3 1 noname -0.0259 8 O2 8.3018 -4.0823 4.8812 O.3 1 noname -0.3840 9 C6 1.7085 -4.5025 3.6993 C.3 1 noname -0.0358 10 C7 1.9411 -1.8195 3.8300 C.3 1 noname -0.0358 11 C8 8.9906 -4.9338 5.7850 C.3 1 noname 0.0356 12 C9 0.3575 -4.3336 4.4809 C.3 1 noname 0.0048 13 C10 0.9637 -1.9608 5.0314 C.3 1 noname 0.0048 14 N2 -0.0379 -2.9641 4.7569 N.3 1 noname -0.0900 15 C11 -1.3224 -2.5181 4.6150 C.2 1 noname 0.0559 16 N3 -1.6037 -1.8640 3.4408 N.2 1 noname -0.2414 17 C12 -2.3017 -2.6115 5.6506 C.2 1 noname 0.0211 18 C13 -2.7916 -1.2393 3.2115 C.2 1 noname 0.0406 19 C14 -2.0877 -3.2458 6.7696 C.1 1 noname -0.0116 20 C15 -3.5296 -1.9508 5.3971 C.2 1 noname 0.0305 21 N4 -3.7189 -1.2970 4.2104 N.2 1 noname -0.2628 22 C16 -1.8767 -3.8343 7.7804 C.1 1 noname -0.0264 23 C17 -4.5902 -1.9678 6.4003 C.3 1 noname 0.0410 24 C18 -1.6468 -4.4676 8.8652 C.2 1 noname -0.0258 25 C19 -0.4422 -5.2152 9.0054 C.2 1 noname 0.0130 26 C20 -2.6029 -4.4189 9.9293 C.2 1 noname -0.0243 27 N5 -0.2418 -5.8800 10.1947 N.2 1 noname -0.2633 28 C21 -2.3677 -5.1189 11.1523 C.2 1 noname -0.0315 29 C22 -1.1496 -5.8524 11.2454 C.2 1 noname 0.0173 30 N6 -0.8746 -6.5289 12.3690 N.3 1 noname -0.1209 31 H1 3.6868 -4.9588 1.9547 H 1 noname 0.1309 32 H2 7.3337 -3.5634 2.4433 H 1 noname 0.0385 33 H3 6.0329 -3.2118 3.7657 H 1 noname 0.0385 34 H4 4.1562 -3.6024 4.3173 H 1 noname 0.0435 35 H5 4.3523 -2.4298 2.8508 H 1 noname 0.0435 36 H6 6.6342 -5.2001 4.8858 H 1 noname 0.0571 37 H7 7.9349 -5.5517 3.5634 H 1 noname 0.0571 38 H8 2.0394 -3.1005 2.1700 H 1 noname 0.0317 39 H9 1.4531 -5.0537 2.7943 H 1 noname 0.0283 40 H10 2.4081 -4.9290 4.4181 H 1 noname 0.0283 41 H11 2.8472 -1.3722 4.2387 H 1 noname 0.0283 42 H12 1.3797 -1.3005 3.0531 H 1 noname 0.0283 43 H13 8.7554 -4.6431 6.8089 H 1 noname 0.0529 44 H14 8.6806 -5.9657 5.6200 H 1 noname 0.0529 45 H15 10.0645 -4.8462 5.6200 H 1 noname 0.0529 46 H16 -0.4346 -4.7093 3.8332 H 1 noname 0.0435 47 H17 0.5049 -4.7679 5.4698 H 1 noname 0.0435 48 H18 1.5301 -2.3469 5.8789 H 1 noname 0.0435 49 H19 0.4125 -1.0251 5.1251 H 1 noname 0.0435 50 H20 -2.9904 -0.7187 2.2748 H 1 noname 0.1062 51 H21 -4.1482 -1.9607 7.3966 H 1 noname 0.0296 52 H22 -5.2214 -1.0878 6.2766 H 1 noname 0.0296 53 H23 -5.1929 -2.8675 6.2766 H 1 noname 0.0296 54 H24 0.3102 -5.2772 8.2191 H 1 noname 0.0853 55 H25 -3.5199 -3.8425 9.8070 H 1 noname 0.0637 56 H26 -3.0830 -5.0945 11.9744 H 1 noname 0.0656 57 H27 0.0787 -6.7839 12.5844 H 1 noname 0.1257 58 H28 -1.6205 -6.7839 13.0004 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 1 11 9 12 1 12 10 13 1 13 12 14 1 14 13 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 1 20 17 20 2 21 18 21 2 22 19 22 3 23 20 23 1 24 20 21 1 25 22 24 1 26 24 25 2 27 24 26 1 28 25 27 1 29 26 28 2 30 27 29 2 31 28 29 1 32 29 30 1 33 3 31 1 34 4 32 1 35 4 33 1 36 5 34 1 37 5 35 1 38 6 36 1 39 6 37 1 40 7 38 1 41 9 39 1 42 9 40 1 43 10 41 1 44 10 42 1 45 11 43 1 46 11 44 1 47 11 45 1 48 12 46 1 49 12 47 1 50 13 48 1 51 13 49 1 52 18 50 1 53 23 51 1 54 23 52 1 55 23 53 1 56 25 54 1 57 26 55 1 58 28 56 1 59 30 57 1 60 30 58 1 @SUBSTRUCTURE 1 noname 1