@MOLECULE 251605 59 64 1 SMALL USER_CHARGES @ATOM 1 S1 -7.4194 -4.5417 -1.5226 S 1 noname 0.0495 2 O1 -7.1508 -3.6855 -2.8352 O.2 1 noname -0.1896 3 O2 -8.2884 -5.8208 -1.8926 O.2 1 noname -0.1896 4 C1 -5.8490 -5.0670 -0.8170 C.3 1 noname 0.1277 5 C2 -8.3102 -3.5377 -0.3232 C.3 1 noname 0.0469 6 C3 -5.1295 -3.8127 -0.4971 C.2 1 noname 0.0575 7 C4 -6.2844 -5.8158 0.4884 C.3 1 noname -0.0016 8 C5 -5.1092 -5.8662 -1.9308 C.3 1 noname -0.0016 9 N1 -3.7854 -3.7608 -0.6253 N.2 1 noname -0.2326 10 C6 -5.8273 -2.6687 -0.0969 C.2 1 noname 0.0548 11 C7 -6.0544 -7.3574 0.3897 C.3 1 noname 0.0488 12 C8 -4.2695 -7.0046 -1.2916 C.3 1 noname 0.0488 13 C9 -3.0319 -2.6610 -0.4472 C.2 1 noname 0.0578 14 O3 -7.2105 -2.6492 0.0137 O.3 1 noname -0.2540 15 C10 -5.0464 -1.5243 0.2079 C.2 1 noname 0.0735 16 O4 -4.8927 -7.8599 -0.3109 O.3 1 noname -0.3811 17 N2 -3.6978 -1.5566 -0.0354 N.2 1 noname -0.2177 18 C11 -1.6145 -2.7219 -0.6230 C.2 1 noname 0.0166 19 C12 -7.7312 -1.9158 1.1436 C.3 1 noname 0.0719 20 N3 -5.6718 -0.4739 0.8556 N.3 1 noname -0.0766 21 C13 -0.7616 -1.5733 -0.5967 C.2 1 noname -0.0084 22 C14 -0.9661 -3.9921 -0.7952 C.2 1 noname 0.0366 23 C15 -7.0794 -0.5142 1.2560 C.3 1 noname 0.0633 24 C16 -4.9295 0.7048 1.2633 C.3 1 noname 0.0286 25 C17 0.6366 -1.6969 -0.7216 C.2 1 noname -0.0648 26 C18 -1.0205 -0.2124 -0.4526 C.2 1 noname -0.0315 27 C19 0.4402 -4.1213 -0.9185 C.2 1 noname 0.0462 28 C20 -7.7712 0.5718 0.3947 C.3 1 noname 0.0650 29 C21 -5.6767 1.9977 0.8118 C.3 1 noname 0.0600 30 N4 1.2004 -0.4826 -0.6587 N.3 1 noname -0.0776 31 C22 1.2592 -2.9604 -0.8792 C.2 1 noname 0.0227 32 C23 0.2181 0.4255 -0.4951 C.2 1 noname -0.1107 33 F1 0.9783 -5.2965 -1.0669 F 1 noname -0.1630 34 O5 -7.1301 1.8712 0.6121 O.3 1 noname -0.3782 35 H1 -8.0355 -3.8473 0.6852 H 1 noname 0.0426 36 H2 -8.0514 -2.4883 -0.4642 H 1 noname 0.0426 37 H3 -9.3829 -3.6696 -0.4642 H 1 noname 0.0426 38 H4 -5.6229 -5.4609 1.2787 H 1 noname 0.0313 39 H5 -7.3619 -5.6754 0.5755 H 1 noname 0.0313 40 H6 -5.8777 -6.3470 -2.5360 H 1 noname 0.0313 41 H7 -4.4016 -5.1786 -2.3941 H 1 noname 0.0313 42 H8 -5.8940 -7.7076 1.4094 H 1 noname 0.0567 43 H9 -6.8829 -7.7523 -0.1982 H 1 noname 0.0567 44 H10 -4.0219 -7.6929 -2.0997 H 1 noname 0.0567 45 H11 -3.4741 -6.5181 -0.7270 H 1 noname 0.0567 46 H12 -8.7892 -1.7713 0.9248 H 1 noname 0.0589 47 H13 -7.4294 -2.4913 2.0188 H 1 noname 0.0589 48 H14 -1.5689 -4.8994 -0.8341 H 1 noname 0.0661 49 H15 -7.1292 -0.3004 2.3237 H 1 noname 0.0520 50 H16 -4.9294 0.6823 2.3531 H 1 noname 0.0459 51 H17 -3.9876 0.6552 0.7171 H 1 noname 0.0459 52 H18 -1.9961 0.2584 -0.3310 H 1 noname 0.0643 53 H19 -7.5914 0.3266 -0.6520 H 1 noname 0.0583 54 H20 -8.7919 0.6825 0.7609 H 1 noname 0.0583 55 H21 -5.5813 2.7117 1.6298 H 1 noname 0.0580 56 H22 -5.2926 2.2474 -0.1772 H 1 noname 0.0580 57 H23 2.1891 -0.2867 -0.7231 H 1 noname 0.1522 58 H24 2.3429 -3.0375 -0.9682 H 1 noname 0.0673 59 H25 0.3958 1.4977 -0.4111 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 23 19 1 25 20 24 1 26 23 20 1 27 21 25 1 28 21 26 1 29 22 27 2 30 23 28 1 31 24 29 1 32 25 30 1 33 25 31 2 34 26 32 2 35 27 33 1 36 27 31 1 37 28 34 1 38 29 34 1 39 30 32 1 40 5 35 1 41 5 36 1 42 5 37 1 43 7 38 1 44 7 39 1 45 8 40 1 46 8 41 1 47 11 42 1 48 11 43 1 49 12 44 1 50 12 45 1 51 19 46 1 52 19 47 1 53 22 48 1 54 23 49 1 55 24 50 1 56 24 51 1 57 26 52 1 58 28 53 1 59 28 54 1 60 29 55 1 61 29 56 1 62 30 57 1 63 31 58 1 64 32 59 1 @SUBSTRUCTURE 1 noname 1