@MOLECULE 125498 64 67 1 SMALL USER_CHARGES @ATOM 1 S1 7.5101 -0.6543 -1.2094 S 1 noname -0.0605 2 O1 8.0977 -2.0676 -1.6399 O.2 1 noname -0.1930 3 O2 7.0504 0.1454 -2.5046 O.2 1 noname -0.1930 4 N1 6.1501 -0.8890 -0.1629 N.3 1 noname 0.0129 5 C1 8.7786 0.2844 -0.3435 C.3 1 noname 0.0604 6 C2 5.9373 0.3467 0.6672 C.3 1 noname 0.0374 7 C3 5.0288 -1.5093 -0.9340 C.3 1 noname 0.0293 8 C4 4.4498 0.6274 1.0294 C.3 1 noname 0.0154 9 C5 6.7800 0.2430 1.9384 C.3 1 noname -0.0469 10 C6 3.9573 -0.4582 -1.2874 C.3 1 noname 0.0128 11 N2 3.5006 0.3393 -0.0895 N.3 1 noname -0.2960 12 C7 2.2235 -0.1463 0.4810 C.3 1 noname 0.0251 13 C8 1.1477 -0.1170 -0.5153 C.2 1 noname -0.0293 14 C9 0.5956 -1.3246 -0.9886 C.2 1 noname 0.0174 15 C10 0.7200 1.1239 -1.0315 C.2 1 noname 0.0031 16 N3 -0.3508 -1.2559 -1.9631 N.2 1 noname -0.2455 17 C11 -0.2330 1.2009 -2.0755 C.2 1 noname 0.0131 18 C12 -0.7575 -0.0635 -2.5037 C.2 1 noname 0.0633 19 C13 -0.5511 2.4739 -2.6596 C.2 1 noname 0.0827 20 N4 -1.5100 -0.2006 -3.6167 N.3 1 noname 0.0154 21 N5 -1.4624 2.5568 -3.6808 N.2 1 noname -0.2172 22 N6 0.0336 3.6365 -2.2071 N.2 1 noname -0.2386 23 C14 -0.9103 -0.3327 -4.8273 C.2 1 noname 0.0044 24 C15 -1.8361 3.7590 -4.2025 C.2 1 noname 0.0964 25 C16 -0.3268 4.8503 -2.7098 C.2 1 noname 0.0686 26 C17 -1.7271 -0.4744 -5.9812 C.2 1 noname 0.0025 27 C18 0.5156 -0.3316 -5.0100 C.2 1 noname 0.0228 28 N7 -1.2717 4.8916 -3.6926 N.2 1 noname -0.2274 29 N8 -2.7364 3.8271 -5.1926 N.3 1 noname -0.0771 30 C19 0.2839 6.0779 -2.2084 C.3 1 noname 0.0696 31 N9 -1.1146 -0.6044 -7.2051 N.2 1 noname -0.2146 32 C20 1.1349 -0.4656 -6.2789 C.2 1 noname 0.0783 33 C21 0.2507 -0.6049 -7.3881 C.2 1 noname 0.0787 34 F1 2.4280 -0.4617 -6.4214 F 1 noname -0.1465 35 O3 0.7571 -0.7389 -8.6323 O.3 1 noname -0.2346 36 C22 0.9544 -2.1159 -8.9173 C.3 1 noname 0.0441 37 H1 8.6372 0.1798 0.7322 H 1 noname 0.0440 38 H2 9.7627 -0.0945 -0.6192 H 1 noname 0.0440 39 H3 8.7039 1.3363 -0.6192 H 1 noname 0.0440 40 H4 6.2742 1.1726 0.0406 H 1 noname 0.0492 41 H5 5.4642 -1.8494 -1.8736 H 1 noname 0.0458 42 H6 4.5620 -2.2262 -0.2586 H 1 noname 0.0458 43 H7 4.1820 -0.0754 1.8184 H 1 noname 0.0447 44 H8 4.3674 1.7001 1.2041 H 1 noname 0.0447 45 H9 6.9417 -0.8069 2.1824 H 1 noname 0.0247 46 H10 7.7413 0.7310 1.7779 H 1 noname 0.0247 47 H11 6.2577 0.7310 2.7614 H 1 noname 0.0247 48 H12 4.4367 0.2594 -1.9532 H 1 noname 0.0444 49 H13 3.0807 -1.0122 -1.6235 H 1 noname 0.0444 50 H14 2.3755 -1.1957 0.7335 H 1 noname 0.0481 51 H15 1.9394 0.5652 1.2563 H 1 noname 0.0481 52 H16 0.8968 -2.2996 -0.6056 H 1 noname 0.0843 53 H17 1.1344 2.0420 -0.6150 H 1 noname 0.0635 54 H18 -2.5174 -0.2044 -3.5441 H 1 noname 0.1358 55 H19 -2.8158 -0.4833 -5.9279 H 1 noname 0.0857 56 H20 1.1623 -0.2233 -4.1393 H 1 noname 0.0672 57 H21 -3.7229 3.8528 -4.9773 H 1 noname 0.1273 58 H22 -2.4286 3.8528 -6.1542 H 1 noname 0.1273 59 H23 0.2787 6.0675 -1.1185 H 1 noname 0.0312 60 H24 1.3113 6.1450 -2.5663 H 1 noname 0.0312 61 H25 -0.2823 6.9379 -2.5663 H 1 noname 0.0312 62 H26 1.0342 -2.6724 -7.9835 H 1 noname 0.0535 63 H27 0.1093 -2.4924 -9.4936 H 1 noname 0.0535 64 H28 1.8713 -2.2399 -9.4936 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 4 7 1 7 6 8 1 8 6 9 1 9 7 10 1 10 8 11 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 17 19 1 20 17 18 1 21 18 20 1 22 19 21 2 23 19 22 1 24 20 23 1 25 21 24 1 26 22 25 2 27 23 26 2 28 23 27 1 29 24 28 2 30 24 29 1 31 25 30 1 32 25 28 1 33 26 31 1 34 27 32 2 35 31 33 2 36 32 34 1 37 32 33 1 38 33 35 1 39 35 36 1 40 5 37 1 41 5 38 1 42 5 39 1 43 6 40 1 44 7 41 1 45 7 42 1 46 8 43 1 47 8 44 1 48 9 45 1 49 9 46 1 50 9 47 1 51 10 48 1 52 10 49 1 53 12 50 1 54 12 51 1 55 14 52 1 56 15 53 1 57 20 54 1 58 26 55 1 59 27 56 1 60 29 57 1 61 29 58 1 62 30 59 1 63 30 60 1 64 30 61 1 65 36 62 1 66 36 63 1 67 36 64 1 @SUBSTRUCTURE 1 noname 1