@MOLECULE 111710 63 65 1 SMALL USER_CHARGES @ATOM 1 O1 6.0095 -5.6573 1.7069 O.2 1 noname -0.2969 2 C1 5.6317 -4.7026 2.4198 C.2 1 noname 0.0373 3 N1 4.3296 -4.3946 2.4919 N.3 1 noname -0.0803 4 C2 6.6091 -3.9231 3.1738 C.3 1 noname 0.0212 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 -0.0450 7 C5 2.3823 -3.1813 3.2015 C.3 1 noname -0.0259 8 C6 8.3755 -4.0236 4.9380 C.3 1 noname -0.0531 9 C7 1.7085 -4.5025 3.6993 C.3 1 noname -0.0358 10 C8 1.9411 -1.8195 3.8300 C.3 1 noname -0.0358 11 C9 9.1176 -4.9410 5.9119 C.3 1 noname -0.0561 12 C10 0.3575 -4.3336 4.4809 C.3 1 noname 0.0048 13 C11 0.9637 -1.9608 5.0314 C.3 1 noname 0.0048 14 C12 10.1418 -4.1241 6.7021 C.3 1 noname -0.0654 15 N2 -0.0379 -2.9641 4.7569 N.3 1 noname -0.0900 16 C13 -1.3224 -2.5181 4.6150 C.2 1 noname 0.0559 17 N3 -1.6037 -1.8640 3.4408 N.2 1 noname -0.2414 18 C14 -2.3017 -2.6115 5.6506 C.2 1 noname 0.0211 19 C15 -2.7916 -1.2393 3.2115 C.2 1 noname 0.0406 20 C16 -2.0877 -3.2458 6.7696 C.1 1 noname -0.0116 21 C17 -3.5296 -1.9508 5.3971 C.2 1 noname 0.0305 22 N4 -3.7189 -1.2970 4.2104 N.2 1 noname -0.2628 23 C18 -1.8767 -3.8343 7.7804 C.1 1 noname -0.0264 24 C19 -4.5902 -1.9678 6.4003 C.3 1 noname 0.0410 25 C20 -1.6468 -4.4676 8.8652 C.2 1 noname -0.0258 26 C21 -0.4422 -5.2152 9.0054 C.2 1 noname 0.0130 27 C22 -2.6029 -4.4189 9.9293 C.2 1 noname -0.0243 28 N5 -0.2418 -5.8800 10.1947 N.2 1 noname -0.2633 29 C23 -2.3677 -5.1189 11.1523 C.2 1 noname -0.0315 30 C24 -1.1496 -5.8524 11.2454 C.2 1 noname 0.0173 31 N6 -0.8746 -6.5289 12.3690 N.3 1 noname -0.1209 32 H1 3.6868 -4.9588 1.9547 H 1 noname 0.1309 33 H2 7.3337 -3.5634 2.4433 H 1 noname 0.0361 34 H3 6.0329 -3.2118 3.7657 H 1 noname 0.0361 35 H4 4.1562 -3.6024 4.3173 H 1 noname 0.0435 36 H5 4.3523 -2.4298 2.8508 H 1 noname 0.0435 37 H6 6.6138 -5.1997 4.8656 H 1 noname 0.0271 38 H7 7.9145 -5.5513 3.5432 H 1 noname 0.0271 39 H8 2.0394 -3.1005 2.1700 H 1 noname 0.0317 40 H9 9.1128 -3.6644 4.2201 H 1 noname 0.0266 41 H10 7.8121 -3.3128 5.5425 H 1 noname 0.0266 42 H11 1.4531 -5.0537 2.7943 H 1 noname 0.0283 43 H12 2.4081 -4.9290 4.4181 H 1 noname 0.0283 44 H13 2.8472 -1.3722 4.2387 H 1 noname 0.0283 45 H14 1.3797 -1.3005 3.0531 H 1 noname 0.0283 46 H15 8.3802 -5.3002 6.6297 H 1 noname 0.0264 47 H16 9.6809 -5.6518 5.3073 H 1 noname 0.0264 48 H17 -0.4346 -4.7093 3.8332 H 1 noname 0.0435 49 H18 0.5049 -4.7679 5.4698 H 1 noname 0.0435 50 H19 1.5301 -2.3469 5.8789 H 1 noname 0.0435 51 H20 0.4125 -1.0251 5.1251 H 1 noname 0.0435 52 H21 9.9701 -4.2611 7.7698 H 1 noname 0.0230 53 H22 11.1475 -4.4604 6.4498 H 1 noname 0.0230 54 H23 10.0376 -3.0689 6.4498 H 1 noname 0.0230 55 H24 -2.9904 -0.7187 2.2748 H 1 noname 0.1062 56 H25 -4.1482 -1.9607 7.3966 H 1 noname 0.0296 57 H26 -5.2214 -1.0878 6.2766 H 1 noname 0.0296 58 H27 -5.1929 -2.8675 6.2766 H 1 noname 0.0296 59 H28 0.3102 -5.2772 8.2191 H 1 noname 0.0853 60 H29 -3.5199 -3.8425 9.8070 H 1 noname 0.0637 61 H30 -3.0830 -5.0945 11.9744 H 1 noname 0.0656 62 H31 0.0787 -6.7839 12.5844 H 1 noname 0.1257 63 H32 -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 11 14 1 14 12 15 1 15 13 15 1 16 15 16 1 17 16 17 2 18 16 18 1 19 17 19 1 20 18 20 1 21 18 21 2 22 19 22 2 23 20 23 3 24 21 24 1 25 21 22 1 26 23 25 1 27 25 26 2 28 25 27 1 29 26 28 1 30 27 29 2 31 28 30 2 32 29 30 1 33 30 31 1 34 3 32 1 35 4 33 1 36 4 34 1 37 5 35 1 38 5 36 1 39 6 37 1 40 6 38 1 41 7 39 1 42 8 40 1 43 8 41 1 44 9 42 1 45 9 43 1 46 10 44 1 47 10 45 1 48 11 46 1 49 11 47 1 50 12 48 1 51 12 49 1 52 13 50 1 53 13 51 1 54 14 52 1 55 14 53 1 56 14 54 1 57 19 55 1 58 24 56 1 59 24 57 1 60 24 58 1 61 26 59 1 62 27 60 1 63 29 61 1 64 31 62 1 65 31 63 1 @SUBSTRUCTURE 1 noname 1