@MOLECULE 251610 62 67 1 SMALL USER_CHARGES @ATOM 1 S1 -5.0395 -1.6204 -2.7433 S 1 noname 0.0495 2 O1 -5.9899 -0.5279 -2.0809 O.2 1 noname -0.1896 3 O2 -5.9141 -2.6331 -3.6020 O.2 1 noname -0.1896 4 C1 -4.0872 -2.5537 -1.4778 C.3 1 noname 0.1277 5 C2 -3.8795 -0.7872 -3.8389 C.3 1 noname 0.0469 6 C3 -3.8598 -1.9886 -0.0989 C.2 1 noname 0.0573 7 C4 -4.7648 -3.9563 -1.2695 C.3 1 noname -0.0016 8 C5 -2.7289 -2.5761 -2.2778 C.3 1 noname -0.0016 9 N1 -2.6208 -1.9991 0.4968 N.2 1 noname -0.2328 10 C6 -4.9135 -1.4226 0.6734 C.2 1 noname 0.0545 11 C7 -4.2356 -5.0865 -2.2072 C.3 1 noname 0.0488 12 C8 -1.9687 -3.9316 -2.1790 C.3 1 noname 0.0488 13 C9 -2.2831 -1.4042 1.6777 C.2 1 noname 0.0576 14 O3 -6.1810 -1.6260 0.1804 O.3 1 noname -0.2552 15 C10 -4.5876 -0.6602 1.8233 C.2 1 noname 0.0733 16 O4 -2.7848 -5.1247 -2.3688 O.3 1 noname -0.3811 17 N2 -3.3078 -0.7298 2.2442 N.2 1 noname -0.2180 18 C11 -0.9858 -1.4493 2.2732 C.2 1 noname 0.0166 19 C12 -7.2922 -1.6028 1.0750 C.3 1 noname 0.0552 20 N3 -5.4424 0.2212 2.4993 N.3 1 noname -0.0781 21 C13 -0.6498 -0.7313 3.4763 C.2 1 noname -0.0084 22 C14 0.0676 -2.2202 1.6953 C.2 1 noname 0.0366 23 C15 -7.7392 -0.1492 1.2454 C.3 1 noname -0.0107 24 C16 -6.7047 0.7199 1.9813 C.3 1 noname 0.0416 25 C17 -5.0145 1.0013 3.6580 C.3 1 noname 0.0285 26 C18 0.6237 -0.7608 4.0518 C.2 1 noname -0.0648 27 C19 -1.4032 0.1082 4.3005 C.2 1 noname -0.0315 28 C20 1.3557 -2.2412 2.2872 C.2 1 noname 0.0462 29 C21 -6.4101 2.0808 1.2701 C.3 1 noname 0.0628 30 C22 -4.7660 2.4833 3.1929 C.3 1 noname 0.0599 31 N4 0.6484 0.0072 5.1574 N.3 1 noname -0.0776 32 C23 1.6607 -1.5172 3.4672 C.2 1 noname 0.0227 33 C24 -0.5718 0.5455 5.3284 C.2 1 noname -0.1107 34 F1 2.2866 -2.9479 1.7244 F 1 noname -0.1630 35 O5 -5.2215 2.7552 1.8186 O.3 1 noname -0.3783 36 H1 -3.1374 -0.2541 -3.2447 H 1 noname 0.0426 37 H2 -3.3802 -1.5243 -4.4677 H 1 noname 0.0426 38 H3 -4.4186 -0.0786 -4.4677 H 1 noname 0.0426 39 H4 -4.4972 -4.2670 -0.2596 H 1 noname 0.0313 40 H5 -5.8124 -3.8216 -1.5387 H 1 noname 0.0313 41 H6 -2.9950 -2.4642 -3.3289 H 1 noname 0.0313 42 H7 -2.0829 -1.8410 -1.7978 H 1 noname 0.0313 43 H8 -4.4773 -6.0350 -1.7275 H 1 noname 0.0567 44 H9 -4.6115 -4.8702 -3.2072 H 1 noname 0.0567 45 H10 -1.2625 -3.9572 -3.0089 H 1 noname 0.0567 46 H11 -1.6082 -4.0159 -1.1538 H 1 noname 0.0567 47 H12 -8.0909 -2.1479 0.5720 H 1 noname 0.0572 48 H13 -6.9106 -1.9562 2.0330 H 1 noname 0.0572 49 H14 -0.1140 -2.8002 0.7905 H 1 noname 0.0661 50 H15 -7.8151 0.2596 0.2379 H 1 noname 0.0307 51 H16 -8.6188 -0.1810 1.8883 H 1 noname 0.0307 52 H17 -7.2390 0.7269 2.9313 H 1 noname 0.0496 53 H18 -5.8598 0.9969 4.3462 H 1 noname 0.0459 54 H19 -4.0594 0.5754 3.9652 H 1 noname 0.0459 55 H20 -2.4516 0.3743 4.1658 H 1 noname 0.0643 56 H21 -6.1546 1.8557 0.2347 H 1 noname 0.0583 57 H22 -7.2421 2.7487 1.4934 H 1 noname 0.0583 58 H23 -5.3856 3.1244 3.8199 H 1 noname 0.0580 59 H24 -3.6868 2.6323 3.1595 H 1 noname 0.0580 60 H25 1.4474 0.1545 5.7573 H 1 noname 0.1522 61 H26 2.6568 -1.5412 3.9092 H 1 noname 0.0673 62 H27 -0.8376 1.2128 6.1483 H 1 noname 0.0789 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 4 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 1 13 10 14 1 14 10 15 2 15 11 16 1 16 12 16 1 17 13 17 2 18 13 18 1 19 14 19 1 20 15 20 1 21 15 17 1 22 18 21 2 23 18 22 1 24 19 23 1 25 24 20 1 26 20 25 1 27 21 26 1 28 21 27 1 29 22 28 2 30 23 24 1 31 24 29 1 32 25 30 1 33 26 31 1 34 26 32 2 35 27 33 2 36 28 34 1 37 28 32 1 38 29 35 1 39 30 35 1 40 31 33 1 41 5 36 1 42 5 37 1 43 5 38 1 44 7 39 1 45 7 40 1 46 8 41 1 47 8 42 1 48 11 43 1 49 11 44 1 50 12 45 1 51 12 46 1 52 19 47 1 53 19 48 1 54 22 49 1 55 23 50 1 56 23 51 1 57 24 52 1 58 25 53 1 59 25 54 1 60 27 55 1 61 29 56 1 62 29 57 1 63 30 58 1 64 30 59 1 65 31 60 1 66 32 61 1 67 33 62 1 @SUBSTRUCTURE 1 noname 1