@MOLECULE 251661 58 62 1 SMALL USER_CHARGES @ATOM 1 S1 -0.6589 -3.8678 1.1587 S 1 noname 0.0491 2 O1 -1.1174 -2.3727 1.4464 O.2 1 noname -0.1898 3 O2 -0.0371 -4.4952 2.4808 O.2 1 noname -0.1898 4 C1 0.5787 -3.8748 -0.1483 C.3 1 noname 0.1179 5 C2 -2.0814 -4.8430 0.6434 C.3 1 noname 0.0468 6 C3 1.8498 -3.3910 0.3825 C.2 1 noname 0.0546 7 C4 0.1217 -2.9624 -1.2883 C.3 1 noname -0.0376 8 C5 0.7556 -5.3002 -0.6754 C.3 1 noname -0.0376 9 N1 1.9610 -2.1506 0.9114 N.2 1 noname -0.2365 10 C6 2.9996 -4.1967 0.3620 C.2 1 noname 0.0306 11 C7 3.1156 -1.6461 1.4315 C.2 1 noname 0.0814 12 O3 2.9457 -5.4896 -0.1039 O.3 1 noname -0.2578 13 C8 4.2313 -3.6905 0.8843 C.2 1 noname 0.0709 14 N2 4.2557 -2.4203 1.3969 N.2 1 noname -0.2220 15 N3 3.1071 -0.3761 1.9600 N.3 1 noname -0.0111 16 C9 3.5126 -6.4065 0.8601 C.3 1 noname 0.0719 17 N4 5.2944 -4.6071 0.8829 N.3 1 noname -0.0760 18 C10 2.0590 0.1955 2.6143 C.2 1 noname 0.0063 19 C11 4.0883 0.5506 1.9066 C.2 1 noname -0.0621 20 C12 5.0259 -6.0415 1.0298 C.3 1 noname 0.0633 21 C13 6.6579 -4.1881 0.6395 C.3 1 noname 0.0286 22 N5 2.3453 1.4655 2.9720 N.2 1 noname -0.2455 23 N6 0.8968 -0.4208 2.8696 N.3 1 noname -0.0923 24 C14 3.5856 1.7147 2.5339 C.2 1 noname 0.0033 25 C15 5.4028 0.5216 1.3411 C.2 1 noname 0.0169 26 C16 5.7184 -6.3920 2.3920 C.3 1 noname 0.0650 27 C17 7.6697 -4.9496 1.5442 C.3 1 noname 0.0600 28 C18 0.6848 -0.4658 4.2628 C.3 1 noname -0.0089 29 C19 4.3383 2.9209 2.6281 C.2 1 noname 0.0068 30 C20 6.1712 1.7199 1.4304 C.2 1 noname 0.0379 31 O4 7.1166 -5.9581 2.4730 O.3 1 noname -0.3782 32 C21 5.6466 2.8951 2.0567 C.2 1 noname 0.0112 33 F1 7.3730 1.7451 0.9328 F 1 noname -0.1637 34 H1 -2.6112 -5.2062 1.5240 H 1 noname 0.0426 35 H2 -2.7504 -4.2226 0.0470 H 1 noname 0.0426 36 H3 -1.7439 -5.6907 0.0470 H 1 noname 0.0426 37 H4 -0.2148 -3.5707 -2.1278 H 1 noname 0.0253 38 H5 -0.6989 -2.3333 -0.9435 H 1 noname 0.0253 39 H6 0.9533 -2.3333 -1.6058 H 1 noname 0.0253 40 H7 0.8413 -5.9900 0.1641 H 1 noname 0.0253 41 H8 -0.1074 -5.5726 -1.2830 H 1 noname 0.0253 42 H9 1.6590 -5.3533 -1.2830 H 1 noname 0.0253 43 H10 3.0010 -6.2028 1.8007 H 1 noname 0.0589 44 H11 3.4450 -7.3949 0.4057 H 1 noname 0.0589 45 H12 5.4608 -6.6079 0.2063 H 1 noname 0.0520 46 H13 6.8593 -4.4745 -0.3927 H 1 noname 0.0459 47 H14 6.6842 -3.1374 0.9287 H 1 noname 0.0459 48 H15 0.2928 -0.7840 2.1461 H 1 noname 0.1306 49 H16 5.8010 -0.3736 0.8634 H 1 noname 0.0674 50 H17 5.2087 -5.8201 3.1674 H 1 noname 0.0583 51 H18 5.7646 -7.4790 2.4580 H 1 noname 0.0583 52 H19 8.3024 -5.5284 0.8714 H 1 noname 0.0580 53 H20 8.1135 -4.2008 2.2003 H 1 noname 0.0580 54 H21 0.6351 -1.5045 4.5894 H 1 noname 0.0396 55 H22 1.5075 0.0362 4.7719 H 1 noname 0.0396 56 H23 -0.2522 0.0362 4.5041 H 1 noname 0.0396 57 H24 3.9364 3.8123 3.1097 H 1 noname 0.0647 58 H25 6.2600 3.7951 2.0996 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 4 7 1 7 4 8 1 8 6 9 2 9 6 10 1 10 9 11 1 11 10 12 1 12 10 13 2 13 11 14 2 14 11 15 1 15 12 16 1 16 13 17 1 17 13 14 1 18 15 18 1 19 15 19 1 20 20 16 1 21 17 21 1 22 20 17 1 23 18 22 2 24 18 23 1 25 19 24 2 26 19 25 1 27 20 26 1 28 21 27 1 29 22 24 1 30 23 28 1 31 24 29 1 32 25 30 2 33 26 31 1 34 27 31 1 35 29 32 2 36 30 33 1 37 30 32 1 38 5 34 1 39 5 35 1 40 5 36 1 41 7 37 1 42 7 38 1 43 7 39 1 44 8 40 1 45 8 41 1 46 8 42 1 47 16 43 1 48 16 44 1 49 20 45 1 50 21 46 1 51 21 47 1 52 23 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 32 58 1 @SUBSTRUCTURE 1 noname 1