@MOLECULE 101043006 45 46 1 SMALL USER_CHARGES @ATOM 1 S1 -0.9076 1.3915 -1.2995 S.3 1 noname 0.0000 2 P1 1.4141 5.8624 -3.6660 P 1 noname 0.0000 3 P2 -0.1449 5.0700 -5.4731 P 1 noname 0.0000 4 O1 1.9094 4.4188 -3.4603 O.3 1 noname 0.0000 5 O2 -0.0501 5.8397 -4.1427 O.3 1 noname 0.0000 6 O3 2.2882 6.5590 -4.7254 O.3 1 noname 0.0000 7 O4 1.5028 6.5821 -2.4219 O.2 1 noname 0.0000 8 O5 -1.6091 5.0474 -5.9498 O.3 1 noname 0.0000 9 O6 0.7291 5.7666 -6.5326 O.3 1 noname 0.0000 10 O7 0.3182 3.7202 -5.2808 O.2 1 noname 0.0000 11 N1 0.2117 0.6267 0.6221 N.2 1 noname 0.0000 12 N2 2.4799 -3.1405 1.8006 N.2 1 noname 0.0000 13 N3 0.2939 -3.5701 0.9669 N.2 1 noname 0.0000 14 N4 3.1136 -0.9796 2.4878 N.3 1 noname 0.0000 15 C1 1.1312 1.1646 -0.1271 C.2 1 noname 0.0000 16 C2 0.7839 1.6954 -1.2953 C.2 1 noname 0.0000 17 C3 0.5457 0.0631 1.8405 C.3 1 noname 0.0000 18 C4 1.5956 2.3423 -2.2791 C.3 1 noname 0.0000 19 C5 -1.0017 0.6084 0.2235 C.2 1 noname 0.0000 20 C6 0.8906 -1.3404 1.6680 C.2 1 noname 0.0000 21 C7 2.4955 1.1838 0.3011 C.3 1 noname 0.0000 22 C8 1.1035 3.7765 -2.4834 C.3 1 noname 0.0000 23 C9 2.1883 -1.8146 1.9957 C.2 1 noname 0.0000 24 C10 -0.0596 -2.2655 1.1482 C.2 1 noname 0.0000 25 C11 1.5489 -4.0117 1.2919 C.2 1 noname 0.0000 26 C12 1.8983 -5.4158 1.0965 C.3 1 noname 0.0000 27 H1 -0.2991 0.1483 2.5240 H 1 noname 0.0000 28 H2 1.4438 0.5400 2.2329 H 1 noname 0.0000 29 H3 1.5284 1.7975 -3.2208 H 1 noname 0.0000 30 H4 2.6319 2.3583 -1.9417 H 1 noname 0.0000 31 H5 -1.7974 0.2356 0.6796 H 1 noname 0.0000 32 H6 2.8391 2.2157 0.3735 H 1 noname 0.0000 33 H7 2.5770 0.7045 1.2766 H 1 noname 0.0000 34 H8 3.1104 0.6460 -0.4206 H 1 noname 0.0000 35 H9 0.0671 3.7605 -2.8208 H 1 noname 0.0000 36 H10 1.1706 4.3213 -1.5417 H 1 noname 0.0000 37 H11 -1.0015 -1.9531 0.9122 H 1 noname 0.0000 38 H12 3.9349 -1.4685 2.6535 H 1 noname 0.0000 39 H13 2.7930 -0.5950 3.3186 H 1 noname 0.0000 40 H14 2.1790 -5.8568 2.0529 H 1 noname 0.0000 41 H15 1.0406 -5.9501 0.6878 H 1 noname 0.0000 42 H16 2.7360 -5.4886 0.4029 H 1 noname 0.0000 43 H17 3.2199 6.5734 -4.4221 H 1 noname 0.0000 44 H18 0.6688 5.2768 -7.3792 H 1 noname 0.0000 45 H19 -1.9243 5.9660 -6.0807 H 1 noname 0.0000 @BOND 1 1 16 1 2 1 19 1 3 2 4 1 4 2 5 1 5 2 6 1 6 2 7 2 7 3 5 1 8 3 8 1 9 3 9 1 10 3 10 2 11 4 22 1 12 6 43 1 13 8 45 1 14 9 44 1 15 11 15 1 16 11 17 1 17 11 19 2 18 12 23 2 19 12 25 1 20 13 24 1 21 13 25 2 22 14 23 1 23 14 38 1 24 14 39 1 25 15 16 2 26 15 21 1 27 16 18 1 28 17 20 1 29 17 27 1 30 17 28 1 31 18 22 1 32 18 29 1 33 18 30 1 34 19 31 1 35 20 23 1 36 20 24 2 37 21 32 1 38 21 33 1 39 21 34 1 40 22 35 1 41 22 36 1 42 24 37 1 43 25 26 1 44 26 40 1 45 26 41 1 46 26 42 1 @SUBSTRUCTURE 1 noname 1