@MOLECULE 50390411 50 52 1 SMALL USER_CHARGES @ATOM 1 S1 4.2869 1.7937 -0.1289 S 1 noname -0.0151 2 O1 5.0166 2.0428 -1.5195 O.2 1 noname -0.1936 3 O2 5.2408 0.9548 0.8273 O.2 1 noname -0.1936 4 C1 2.8209 0.9150 -0.3962 C.2 1 noname 0.0663 5 C2 3.9065 3.3757 0.6408 C.3 1 noname 0.0506 6 C3 1.6861 1.1994 0.4293 C.2 1 noname 0.0936 7 C4 2.7866 -0.0718 -1.4368 C.2 1 noname 0.0322 8 F1 1.7482 2.1080 1.3584 F 1 noname -0.1519 9 C5 0.4846 0.4604 0.2070 C.2 1 noname 0.0358 10 C6 1.5710 -0.8093 -1.6373 C.2 1 noname -0.0180 11 C7 0.4113 -0.5522 -0.8102 C.2 1 noname 0.0133 12 C8 -0.8135 -1.2841 -0.8646 C.2 1 noname 0.0469 13 S2 -2.4605 -0.6503 -0.8503 S.3 1 noname -0.1798 14 C9 -0.9620 -2.6750 -0.6942 C.2 1 noname 0.0470 15 C10 -3.2192 -2.1986 -0.5022 C.2 1 noname 0.0996 16 N1 -2.2305 -3.1258 -0.5027 N.2 1 noname -0.1937 17 C11 0.1823 -3.5814 -0.7217 C.3 1 noname 0.0424 18 N2 -4.5362 -2.4540 -0.2764 N.3 1 noname -0.0915 19 C12 -5.0030 -3.7646 0.0112 C.2 1 noname 0.0478 20 O3 -4.2585 -4.7664 0.0794 O.2 1 noname -0.2727 21 N3 -6.4336 -3.8132 0.2164 N.3 1 noname -0.0567 22 C13 -6.7481 -5.2035 0.5145 C.3 1 noname 0.0112 23 C14 -8.2409 -5.2062 0.8423 C.3 1 noname 0.0242 24 C15 -8.8590 -6.5306 0.7911 C.2 1 noname 0.1304 25 N4 -10.1084 -6.7682 1.1930 N.2 1 noname -0.1100 26 N5 -8.3089 -7.6471 0.2895 N.2 1 noname -0.2005 27 N6 -10.3533 -7.9527 0.7404 N.2 1 noname -0.1710 28 N7 -9.2945 -8.4769 0.1963 N.3 1 noname 0.0809 29 C16 -9.2324 -9.7521 -0.4020 C.3 1 noname 0.0202 30 C17 -9.5764 -9.6355 -1.8883 C.3 1 noname -0.0456 31 H1 3.9324 3.2678 1.7251 H 1 noname 0.0430 32 H2 4.6436 4.1168 0.3317 H 1 noname 0.0430 33 H3 2.9130 3.7006 0.3317 H 1 noname 0.0430 34 H4 3.6621 -0.2565 -2.0593 H 1 noname 0.0640 35 H5 -0.3895 0.6725 0.8227 H 1 noname 0.0660 36 H6 1.5285 -1.5668 -2.4198 H 1 noname 0.0629 37 H7 0.4822 -3.8190 0.2990 H 1 noname 0.0296 38 H8 -0.0932 -4.4986 -1.2422 H 1 noname 0.0296 39 H9 1.0121 -3.1033 -1.2422 H 1 noname 0.0296 40 H10 -5.1691 -1.6683 -0.3223 H 1 noname 0.1408 41 H11 -7.0787 -3.0378 0.1628 H 1 noname 0.1323 42 H12 -6.5950 -5.7689 -0.4048 H 1 noname 0.0438 43 H13 -6.1958 -5.4689 1.4159 H 1 noname 0.0438 44 H14 -8.3327 -4.8932 1.8823 H 1 noname 0.0363 45 H15 -8.7343 -4.6353 0.0557 H 1 noname 0.0363 46 H16 -8.1901 -10.0599 -0.3177 H 1 noname 0.0505 47 H17 -10.0142 -10.3367 0.0828 H 1 noname 0.0505 48 H18 -9.6757 -10.6325 -2.3176 H 1 noname 0.0248 49 H19 -10.5163 -9.0954 -2.0024 H 1 noname 0.0248 50 H20 -8.7822 -9.0954 -2.4038 H 1 noname 0.0248 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 1 14 12 14 2 15 13 15 1 16 14 16 1 17 14 17 1 18 15 18 1 19 15 16 2 20 18 19 1 21 19 20 2 22 19 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 24 25 1 27 24 26 2 28 25 27 2 29 26 28 1 30 27 28 1 31 28 29 1 32 29 30 1 33 5 31 1 34 5 32 1 35 5 33 1 36 7 34 1 37 9 35 1 38 10 36 1 39 17 37 1 40 17 38 1 41 17 39 1 42 18 40 1 43 21 41 1 44 22 42 1 45 22 43 1 46 23 44 1 47 23 45 1 48 29 46 1 49 29 47 1 50 30 48 1 51 30 49 1 52 30 50 1 @SUBSTRUCTURE 1 noname 1