@MOLECULE FDBD03187 44 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.8419 0.4462 0.5111 C.2 1 UNK -0.1018 2 C1 -1.5033 -0.8192 0.5018 C.2 1 UNK -0.0808 3 C2 -0.0834 -1.2171 0.1909 C.3 1 UNK 0.0226 4 S 0.6605 -1.9876 1.6500 S.3 1 UNK -0.0315 5 C3 2.2682 -2.3426 1.0224 C.2 1 UNK 0.4223 6 O 2.5528 -2.0473 -0.1223 O.2 1 UNK -0.2281 7 N 3.1824 -2.9414 1.8111 N.am 1 UNK 0.0974 8 C4 4.4244 -3.3784 1.4154 C.2 1 UNK 0.3430 9 C5 5.0482 -3.9325 2.5230 C.2 1 UNK 0.1901 10 C6 6.4033 -4.5288 2.5579 C.ar 1 UNK 0.0028 11 C7 7.5307 -3.7071 2.5430 C.ar 1 UNK -0.0532 12 C8 8.7904 -4.2686 2.5761 C.ar 1 UNK -0.0612 13 C9 8.9370 -5.6436 2.6240 C.ar 1 UNK -0.0615 14 C10 7.8231 -6.4637 2.6389 C.ar 1 UNK -0.0583 15 C11 6.5577 -5.9139 2.6115 C.ar 1 UNK -0.0422 16 C12 5.3452 -6.8087 2.6278 C.3 1 UNK -0.0391 17 C13 4.1531 -3.8242 3.6142 C.2 1 UNK 0.4623 18 O1 4.3617 -4.2062 4.7520 O.2 1 UNK -0.2097 19 N1 3.0323 -3.2196 3.1749 N.am 1 UNK 0.0351 20 C14 1.8516 -2.9126 3.9859 C.3 1 UNK 0.1925 21 C15 1.0441 -4.1918 4.2157 C.3 1 UNK 0.0009 22 C16 2.2936 -2.3395 5.3339 C.3 1 UNK 0.0009 23 N2 4.9502 -3.2838 0.1557 N.pl3 1 UNK -0.2458 24 H -2.8143 0.7186 0.7240 H 1 UNK 0.0532 25 H1 -1.1363 1.1707 0.3055 H 1 UNK 0.0532 26 H2 -2.2089 -1.5437 0.7074 H 1 UNK 0.0575 27 H3 0.4794 -0.3482 -0.0796 H 1 UNK 0.0424 28 H4 -0.0778 -1.9130 -0.6219 H 1 UNK 0.0424 29 H5 7.4225 -2.6814 2.5073 H 1 UNK 0.0624 30 H6 9.6251 -3.6618 2.5651 H 1 UNK 0.0618 31 H7 9.8813 -6.0591 2.6487 H 1 UNK 0.0618 32 H8 7.9387 -7.4887 2.6706 H 1 UNK 0.0620 33 H9 4.4592 -6.2093 2.6022 H 1 UNK 0.0278 34 H10 5.3502 -7.3999 3.5196 H 1 UNK 0.0278 35 H11 5.3653 -7.4522 1.7732 H 1 UNK 0.0278 36 H12 1.2448 -2.1946 3.4748 H 1 UNK 0.1095 37 H13 1.6510 -4.9097 4.7268 H 1 UNK 0.0295 38 H14 0.7349 -4.5926 3.2730 H 1 UNK 0.0295 39 H15 0.1817 -3.9676 4.8080 H 1 UNK 0.0295 40 H16 2.9004 -3.0575 5.8450 H 1 UNK 0.0295 41 H17 1.4312 -2.1153 5.9262 H 1 UNK 0.0295 42 H18 2.8583 -1.4450 5.1732 H 1 UNK 0.0295 43 H19 4.4248 -2.8709 -0.5673 H 1 UNK 0.2883 44 H20 5.8539 -3.6287 -0.0277 H 1 UNK 0.2883 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 am 7 7 19 1 8 7 8 1 9 8 9 2 10 8 23 1 11 9 10 1 12 9 17 1 13 10 15 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 1 20 17 18 2 21 17 19 am 22 19 20 1 23 20 21 1 24 20 22 1 25 1 24 1 26 1 25 1 27 2 26 1 28 3 27 1 29 3 28 1 30 11 29 1 31 12 30 1 32 13 31 1 33 14 32 1 34 16 33 1 35 16 34 1 36 16 35 1 37 20 36 1 38 21 37 1 39 21 38 1 40 21 39 1 41 22 40 1 42 22 41 1 43 22 42 1 44 23 43 1 45 23 44 1