@MOLECULE FDBD00091 65 68 0 0 0 SMALL USER_CHARGES @ATOM 1 S 3.0070 -1.0817 1.3273 S.O2 1 UNK 0.0612 2 O 1.9438 -0.2147 1.7989 O.2 1 UNK -0.1528 3 O1 3.4092 -2.2201 2.1306 O.2 1 UNK -0.1528 4 O2 7.8388 2.2104 0.1210 O.3 1 UNK -0.4915 5 O3 9.2264 -3.9507 0.1710 O.2 1 UNK -0.2605 6 N 2.6602 -1.6093 -0.1812 N.3 1 UNK -0.1665 7 N1 -0.0012 -0.7365 -0.8901 N.4 1 UNK 0.2350 8 N2 9.2495 0.0455 0.1489 N.ar 1 UNK -0.2208 9 N3 11.7028 -2.4082 -0.2391 N.ar 1 UNK -0.1037 10 N4 12.4831 -1.3302 -0.3685 N.ar 1 UNK -0.1647 11 N5 8.1134 -2.0104 0.3407 N.ar 1 UNK -0.3013 12 C 2.4600 -0.4911 -1.1215 C.3 1 UNK 0.0608 13 C1 1.5276 -2.5516 -0.1633 C.3 1 UNK 0.0608 14 C2 1.1149 0.2239 -0.8747 C.3 1 UNK -0.0174 15 C3 0.1948 -1.8168 0.0913 C.3 1 UNK -0.0174 16 C4 4.4409 -0.0966 0.9991 C.ar 1 UNK 0.1064 17 C5 -0.2216 -1.2759 -2.2412 C.3 1 UNK -0.0430 18 C6 5.6810 -0.7105 0.8124 C.ar 1 UNK -0.0212 19 C7 6.8163 0.0502 0.5191 C.ar 1 UNK 0.0608 20 C8 4.3303 1.2907 0.8864 C.ar 1 UNK -0.0319 21 C9 8.1072 -0.6553 0.3293 C.ar 1 UNK 0.1455 22 C10 10.3954 -0.6353 -0.0324 C.ar 1 UNK 0.1691 23 C11 6.7086 1.4420 0.4108 C.ar 1 UNK 0.1312 24 C12 5.4639 2.0533 0.5977 C.ar 1 UNK -0.0174 25 C13 11.7084 -0.2309 -0.2453 C.ar 1 UNK 0.1058 26 C14 10.4303 -2.0179 -0.0334 C.ar 1 UNK 0.3225 27 C15 12.2305 1.1989 -0.3330 C.3 1 UNK -0.0053 28 C16 9.2459 -2.7262 0.1616 C.ar 1 UNK 0.3263 29 C17 11.3519 2.0150 -1.2990 C.3 1 UNK -0.0503 30 C18 12.1606 -3.7618 -0.3110 C.3 1 UNK 0.1648 31 C19 10.7213 3.1947 -0.5369 C.3 1 UNK -0.0649 32 C20 7.5828 3.5629 -0.2815 C.3 1 UNK 0.0868 33 C21 6.9672 3.5908 -1.6938 C.3 1 UNK -0.0307 34 H -0.8421 -0.2283 -0.6163 H 1 UNK 0.2031 35 H1 13.4548 -1.3367 -0.5264 H 1 UNK 0.2363 36 H2 7.2652 -2.4892 0.4841 H 1 UNK 0.1706 37 H3 2.4728 -0.8716 -2.1215 H 1 UNK 0.0497 38 H4 3.2481 0.2171 -0.9724 H 1 UNK 0.0497 39 H5 1.6838 -3.2705 0.6137 H 1 UNK 0.0497 40 H6 1.4723 -3.0333 -1.1172 H 1 UNK 0.0497 41 H7 1.1460 0.7096 0.0782 H 1 UNK 0.0827 42 H8 0.9604 0.9402 -1.6544 H 1 UNK 0.0827 43 H9 -0.6120 -2.5150 0.0105 H 1 UNK 0.0827 44 H10 0.2201 -1.3895 1.0720 H 1 UNK 0.0827 45 H11 0.6470 -1.8158 -2.5558 H 1 UNK 0.0778 46 H12 -0.4065 -0.4705 -2.9210 H 1 UNK 0.0778 47 H13 -1.0655 -1.9336 -2.2294 H 1 UNK 0.0778 48 H14 5.7601 -1.7364 0.8918 H 1 UNK 0.0645 49 H15 3.4153 1.7502 1.0158 H 1 UNK 0.0638 50 H16 5.3827 3.0793 0.5213 H 1 UNK 0.0655 51 H17 13.2383 1.1879 -0.6922 H 1 UNK 0.0330 52 H18 12.1995 1.6472 0.6381 H 1 UNK 0.0330 53 H19 10.5785 1.3899 -1.6940 H 1 UNK 0.0266 54 H20 11.9518 2.3865 -2.1033 H 1 UNK 0.0266 55 H21 13.2167 -3.7725 -0.4823 H 1 UNK 0.1016 56 H22 11.6639 -4.2641 -1.1146 H 1 UNK 0.1016 57 H23 11.9436 -4.2611 0.6101 H 1 UNK 0.1016 58 H24 10.1220 2.8206 0.2667 H 1 UNK 0.0230 59 H25 10.1082 3.7635 -1.2043 H 1 UNK 0.0230 60 H26 11.4955 3.8198 -0.1435 H 1 UNK 0.0230 61 H27 8.5022 4.1103 -0.2859 H 1 UNK 0.0694 62 H28 6.8957 4.0079 0.4075 H 1 UNK 0.0694 63 H29 7.6490 3.1471 -2.3889 H 1 UNK 0.0262 64 H30 6.7756 4.6040 -1.9794 H 1 UNK 0.0262 65 H31 6.0495 3.0406 -1.6938 H 1 UNK 0.0262 @BOND 1 1 2 2 2 1 3 2 3 1 6 1 4 16 1 1 5 23 4 1 6 4 32 1 7 28 5 2 8 6 12 1 9 6 13 1 10 14 7 1 11 15 7 1 12 7 17 1 13 8 21 ar 14 22 8 ar 15 10 9 ar 16 9 26 ar 17 9 30 1 18 25 10 ar 19 21 11 ar 20 11 28 ar 21 12 14 1 22 13 15 1 23 18 16 ar 24 16 20 ar 25 19 18 ar 26 21 19 1 27 19 23 ar 28 20 24 ar 29 22 25 ar 30 22 26 ar 31 23 24 ar 32 25 27 1 33 26 28 ar 34 27 29 1 35 29 31 1 36 32 33 1 37 7 34 1 38 10 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 15 44 1 48 17 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 20 49 1 53 24 50 1 54 27 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 30 55 1 59 30 56 1 60 30 57 1 61 31 58 1 62 31 59 1 63 31 60 1 64 32 61 1 65 32 62 1 66 33 63 1 67 33 64 1 68 33 65 1