@MOLECULE 71721519 43 44 1 SMALL USER_CHARGES @ATOM 1 S1 4.0487 -4.1746 4.0384 S 1 noname -0.0419 2 F1 0.5822 -7.1475 1.2773 F 1 noname -0.1684 3 F2 0.3791 -5.2777 2.4918 F 1 noname -0.1684 4 F3 0.2818 -5.1773 0.2574 F 1 noname -0.1684 5 O1 2.6778 -4.2176 1.3178 O.3 1 noname -0.2462 6 O2 5.1453 -4.0476 5.2038 O.2 1 noname -0.1808 7 O3 3.3345 -5.5962 4.1472 O.2 1 noname -0.1808 8 O4 4.4743 -1.5794 3.5559 O.2 1 noname -0.2582 9 O5 1.0828 3.8531 3.7108 O.3 1 noname -0.2391 10 O6 5.4447 2.4670 2.2690 O.3 1 noname -0.2391 11 N1 2.7452 -3.0192 4.3236 N.3 1 noname 0.1518 12 N2 6.1727 -3.8103 2.3593 N.2 1 noname -0.1804 13 N3 2.3711 -0.6712 4.0483 N.3 1 noname -0.0725 14 N4 1.7546 1.6003 3.8659 N.2 1 noname -0.1882 15 N5 3.8944 0.9363 3.1560 N.2 1 noname -0.1882 16 C1 4.8088 -3.9957 2.4523 C.2 1 noname 0.0975 17 C2 4.0150 -4.0397 1.2675 C.2 1 noname 0.0977 18 C3 4.7017 -3.8870 0.0299 C.2 1 noname 0.0114 19 C4 2.3827 -5.6057 1.2682 C.3 1 noname 0.1491 20 C5 6.1132 -3.7018 -0.0240 C.2 1 noname 0.0063 21 C6 3.2953 -1.7331 3.9419 C.2 1 noname 0.1140 22 C7 6.8709 -3.6612 1.1803 C.2 1 noname 0.0042 23 C8 0.8671 -5.8073 1.3252 C.3 1 noname 0.4120 24 C9 2.6761 0.6031 3.6926 C.2 1 noname 0.1125 25 C10 2.0219 2.9020 3.5212 C.2 1 noname 0.0909 26 C11 4.2273 2.2070 2.7913 C.2 1 noname 0.0909 27 C12 3.2859 3.2548 2.9642 C.2 1 noname 0.0585 28 C13 0.2751 3.9593 2.5478 C.3 1 noname 0.0440 29 C14 5.3927 2.3308 0.8565 C.3 1 noname 0.0440 30 H1 4.1697 -3.9108 -0.8401 H 1 noname 0.0651 31 H2 2.7706 -6.0268 0.3407 H 1 noname 0.0667 32 H3 2.8480 -6.1066 2.1172 H 1 noname 0.0667 33 H4 6.5805 -3.5984 -0.9248 H 1 noname 0.0639 34 H5 7.8821 -3.5281 1.1712 H 1 noname 0.0839 35 H6 1.4826 -0.8595 4.3892 H 1 noname 0.1417 36 H7 3.5036 4.2161 2.7020 H 1 noname 0.0712 37 H8 -0.4832 4.7272 2.7008 H 1 noname 0.0535 38 H9 -0.2104 3.0028 2.3540 H 1 noname 0.0535 39 H10 0.8988 4.2294 1.6957 H 1 noname 0.0535 40 H11 6.3757 2.5407 0.4348 H 1 noname 0.0535 41 H12 4.6654 3.0337 0.4503 H 1 noname 0.0535 42 H13 5.0971 1.3134 0.6003 H 1 noname 0.0535 43 H14 1.8551 -3.2042 4.6619 H 1 noname 0.1551 @BOND 1 1 6 2 2 1 7 2 3 1 11 1 4 1 16 1 5 2 23 1 6 3 23 1 7 4 23 1 8 5 17 1 9 5 19 1 10 8 21 2 11 9 25 1 12 9 28 1 13 10 26 1 14 10 29 1 15 11 21 1 16 11 43 1 17 12 16 1 18 12 22 2 19 13 21 1 20 13 24 1 21 13 35 1 22 14 24 1 23 14 25 2 24 15 24 2 25 15 26 1 26 16 17 2 27 17 18 1 28 18 20 2 29 18 30 1 30 19 23 1 31 19 31 1 32 19 32 1 33 20 22 1 34 20 33 1 35 22 34 1 36 25 27 1 37 26 27 2 38 27 36 1 39 28 37 1 40 28 38 1 41 28 39 1 42 29 40 1 43 29 41 1 44 29 42 1 @SUBSTRUCTURE 1 noname 1