@MOLECULE 50134601 49 51 1 SMALL USER_CHARGES @ATOM 1 S1 7.2775 3.9286 -1.6745 S 1 noname -0.0663 2 O1 8.3174 3.8769 -0.4728 O.2 1 noname -0.1946 3 O2 7.9757 4.5667 -2.9526 O.2 1 noname -0.1946 4 N1 6.7465 2.3229 -2.0479 N.3 1 noname -0.0001 5 C1 5.8616 4.9336 -1.1998 C.3 1 noname 0.0602 6 C2 5.5678 2.3876 -2.9104 C.3 1 noname 0.0143 7 C3 5.0987 0.9691 -3.2403 C.3 1 noname -0.0262 8 C4 3.8652 1.0368 -4.1429 C.3 1 noname 0.0041 9 N2 3.4329 -0.2704 -4.4469 N.3 1 noname -0.0695 10 C5 2.3526 -0.2111 -5.2374 C.2 1 noname 0.0909 11 N3 1.0930 -0.1714 -4.6981 N.2 1 noname -0.2090 12 N4 2.4839 -0.1891 -6.5932 N.2 1 noname -0.2356 13 C6 -0.0040 -0.0916 -5.4990 C.2 1 noname 0.0618 14 C7 1.4300 -0.0700 -7.4596 C.2 1 noname 0.0292 15 N5 -1.2693 -0.1059 -4.9607 N.3 1 noname -0.0939 16 C8 0.1251 0.0289 -6.9314 C.2 1 noname 0.0098 17 C9 -2.4054 0.0841 -5.7045 C.2 1 noname 0.1312 18 C10 -1.4052 -0.3270 -3.5748 C.3 1 noname 0.0012 19 C11 -1.0285 0.2477 -7.7187 C.2 1 noname 0.0430 20 O3 -3.5256 0.0700 -5.1500 O.2 1 noname -0.2607 21 C12 -2.3085 0.2971 -7.1074 C.2 1 noname 0.0753 22 O4 -3.4133 0.5417 -7.8438 O.3 1 noname -0.1761 23 C13 -3.6380 1.8720 -7.8897 C.2 1 noname 0.0486 24 C14 -4.7277 2.3689 -8.5953 C.2 1 noname 0.0719 25 C15 -2.7797 2.7450 -7.2314 C.2 1 noname 0.0087 26 F1 -5.5310 1.5518 -9.2115 F 1 noname -0.1523 27 C16 -4.9591 3.7386 -8.6426 C.2 1 noname 0.0523 28 C17 -3.0112 4.1148 -7.2786 C.2 1 noname -0.0010 29 C18 -4.1008 4.6116 -7.9843 C.2 1 noname 0.0308 30 F2 -4.3174 5.8937 -8.0285 F 1 noname -0.1650 31 H1 7.0988 1.4144 -1.7820 H 1 noname 0.1438 32 H2 5.7968 4.9796 -0.1127 H 1 noname 0.0440 33 H3 5.9804 5.9406 -1.5996 H 1 noname 0.0440 34 H4 4.9502 4.4891 -1.5996 H 1 noname 0.0440 35 H5 4.7868 2.8622 -2.3163 H 1 noname 0.0442 36 H6 5.9011 2.8483 -3.8403 H 1 noname 0.0442 37 H7 5.8917 0.5036 -3.8256 H 1 noname 0.0293 38 H8 4.7774 0.5176 -2.3017 H 1 noname 0.0293 39 H9 3.0512 1.4845 -3.5728 H 1 noname 0.0433 40 H10 4.1655 1.4705 -5.0967 H 1 noname 0.0433 41 H11 3.8450 -1.1392 -4.1377 H 1 noname 0.1312 42 H12 1.6230 -0.0545 -8.5323 H 1 noname 0.0848 43 H13 -1.4245 -1.3989 -3.3780 H 1 noname 0.0404 44 H14 -0.5623 0.1236 -3.0506 H 1 noname 0.0404 45 H15 -2.3338 0.1236 -3.2243 H 1 noname 0.0404 46 H16 -0.9310 0.3781 -8.7964 H 1 noname 0.0660 47 H17 -1.9253 2.3554 -6.6780 H 1 noname 0.0652 48 H18 -5.8136 4.1282 -9.1959 H 1 noname 0.0685 49 H19 -2.3381 4.7994 -6.7624 H 1 noname 0.0654 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 2 11 10 12 1 12 11 13 1 13 12 14 2 14 13 15 1 15 13 16 2 16 14 16 1 17 15 17 1 18 15 18 1 19 16 19 1 20 17 20 2 21 17 21 1 22 19 21 2 23 21 22 1 24 22 23 1 25 23 24 2 26 23 25 1 27 24 26 1 28 24 27 1 29 25 28 2 30 27 29 2 31 28 29 1 32 29 30 1 33 4 31 1 34 5 32 1 35 5 33 1 36 5 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 8 40 1 43 9 41 1 44 14 42 1 45 18 43 1 46 18 44 1 47 18 45 1 48 19 46 1 49 25 47 1 50 27 48 1 51 28 49 1 @SUBSTRUCTURE 1 noname 1