@MOLECULE 222651 61 64 1 SMALL USER_CHARGES @ATOM 1 S1 3.7735 -0.2666 10.0737 S 1 noname -0.0432 2 O1 3.5250 -0.8886 11.5157 O.2 1 noname -0.1910 3 O2 4.8298 -1.1573 9.2871 O.2 1 noname -0.1910 4 N1 4.3676 1.2968 10.2330 N.3 1 noname 0.0808 5 C1 2.2225 -0.2289 9.1610 C.3 1 noname 0.0605 6 C2 4.1625 1.9709 9.0932 C.2 1 noname -0.0217 7 C3 5.1278 1.9550 8.0931 C.2 1 noname -0.0377 8 C4 2.9846 2.6860 8.9109 C.2 1 noname -0.0377 9 C5 4.9151 2.6542 6.9107 C.2 1 noname -0.0312 10 C6 2.7719 3.3852 7.7286 C.2 1 noname -0.0312 11 C7 3.7372 3.3693 6.7285 C.2 1 noname -0.0350 12 N2 3.5321 4.0434 5.5887 N.3 1 noname -0.1306 13 C8 2.3966 4.7328 5.4130 C.2 1 noname 0.1197 14 O3 1.5286 4.7471 6.3123 O.2 1 noname -0.2544 15 N3 2.1916 5.4069 4.2731 N.3 1 noname -0.1237 16 C9 1.0560 6.0963 4.0974 C.2 1 noname -0.0050 17 C10 0.5459 6.2492 2.7685 C.2 1 noname -0.0221 18 C11 0.4041 6.6490 5.2477 C.2 1 noname -0.0221 19 C12 -0.6634 6.9769 2.5839 C.2 1 noname -0.0136 20 C13 -0.8036 7.3736 5.0481 C.2 1 noname -0.0136 21 C14 -1.3493 7.5388 3.7131 C.2 1 noname -0.0183 22 C15 -2.5601 8.2452 3.4761 C.2 1 noname 0.0538 23 N4 -3.2328 8.7361 4.5528 N.2 1 noname -0.2229 24 N5 -3.1311 8.5058 2.2516 N.2 1 noname -0.2476 25 C16 -4.3742 9.4664 4.4374 C.2 1 noname 0.0687 26 C17 -4.2914 9.2079 2.0554 C.2 1 noname 0.0402 27 N6 -4.8023 10.0029 5.5946 N.3 1 noname -0.0809 28 C18 -4.9759 9.7382 3.1713 C.2 1 noname 0.0397 29 C19 -5.7897 9.3374 6.4202 C.3 1 noname 0.0282 30 C20 -4.0116 11.1020 6.0976 C.3 1 noname 0.0282 31 O4 -6.1162 10.4504 3.0497 O.3 1 noname -0.2606 32 C21 -5.4708 9.4136 7.9725 C.3 1 noname 0.0599 33 C22 -3.2999 10.6623 7.4116 C.3 1 noname 0.0599 34 C23 -5.8013 11.8280 2.9096 C.3 1 noname 0.0425 35 O5 -4.1035 9.8382 8.3317 O.3 1 noname -0.3786 36 H1 4.8247 1.8055 10.9762 H 1 noname 0.1502 37 H2 1.3885 -0.2087 9.8626 H 1 noname 0.0440 38 H3 2.1914 0.6621 8.5339 H 1 noname 0.0440 39 H4 2.1483 -1.1174 8.5339 H 1 noname 0.0440 40 H5 6.0514 1.3942 8.2360 H 1 noname 0.0640 41 H6 2.2277 2.6985 9.6952 H 1 noname 0.0640 42 H7 5.6720 2.6417 6.1265 H 1 noname 0.0639 43 H8 1.8483 3.9460 7.5857 H 1 noname 0.0639 44 H9 4.2335 4.0318 4.8620 H 1 noname 0.1385 45 H10 2.8929 5.3953 3.5464 H 1 noname 0.1385 46 H11 1.0682 5.8199 1.9136 H 1 noname 0.0639 47 H12 0.8163 6.5215 6.2487 H 1 noname 0.0639 48 H13 -1.0641 7.1038 1.5782 H 1 noname 0.0630 49 H14 -1.3088 7.8004 5.9145 H 1 noname 0.0630 50 H15 -4.6603 9.3411 1.0384 H 1 noname 0.0869 51 H16 -6.7069 9.8993 6.2441 H 1 noname 0.0459 52 H17 -5.7256 8.2911 6.1215 H 1 noname 0.0459 53 H18 -3.2469 11.2811 5.3417 H 1 noname 0.0459 54 H19 -4.7268 11.8862 6.3457 H 1 noname 0.0459 55 H20 -6.1055 10.1971 8.3865 H 1 noname 0.0580 56 H21 -5.5389 8.3964 8.3584 H 1 noname 0.0580 57 H22 -2.4778 10.0107 7.1155 H 1 noname 0.0580 58 H23 -3.0976 11.5737 7.9742 H 1 noname 0.0580 59 H24 -5.6981 12.2793 3.8963 H 1 noname 0.0535 60 H25 -4.8644 11.9326 2.3624 H 1 noname 0.0535 61 H26 -6.5996 12.3293 2.3624 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 15 16 1 17 16 17 2 18 16 18 1 19 17 19 1 20 18 20 2 21 19 21 2 22 20 21 1 23 21 22 1 24 22 23 2 25 22 24 1 26 23 25 1 27 24 26 2 28 25 27 1 29 25 28 2 30 26 28 1 31 27 29 1 32 27 30 1 33 28 31 1 34 29 32 1 35 30 33 1 36 31 34 1 37 32 35 1 38 33 35 1 39 4 36 1 40 5 37 1 41 5 38 1 42 5 39 1 43 7 40 1 44 8 41 1 45 9 42 1 46 10 43 1 47 12 44 1 48 15 45 1 49 17 46 1 50 18 47 1 51 19 48 1 52 20 49 1 53 26 50 1 54 29 51 1 55 29 52 1 56 30 53 1 57 30 54 1 58 32 55 1 59 32 56 1 60 33 57 1 61 33 58 1 62 34 59 1 63 34 60 1 64 34 61 1 @SUBSTRUCTURE 1 noname 1