@MOLECULE 222597 70 73 1 SMALL USER_CHARGES @ATOM 1 S1 4.4854 0.8678 10.3352 S 1 noname -0.1229 2 O1 4.1501 2.1477 11.2170 O.2 1 noname -0.1998 3 O2 5.9280 0.3216 10.7207 O.2 1 noname -0.1998 4 N1 3.3038 -0.3634 10.6319 N.3 1 noname -0.0108 5 C1 4.4607 1.2990 8.6600 C.2 1 noname 0.0191 6 C2 5.0104 2.5064 8.2451 C.2 1 noname 0.0202 7 C3 3.8912 0.4382 7.7291 C.2 1 noname 0.0202 8 C4 4.9906 2.8529 6.8991 C.2 1 noname -0.0101 9 C5 3.8714 0.7847 6.3831 C.2 1 noname -0.0101 10 C6 4.4211 1.9921 5.9681 C.2 1 noname 0.0076 11 N2 4.4020 2.3262 4.6706 N.3 1 noname -0.1215 12 C7 3.8530 1.4963 3.7731 C.2 1 noname 0.1203 13 O3 3.3587 0.4105 4.1463 O.2 1 noname -0.2544 14 N3 3.8339 1.8303 2.4755 N.3 1 noname -0.1236 15 C8 3.2849 1.0005 1.5780 C.2 1 noname -0.0045 16 C9 3.8001 0.9977 0.2423 C.2 1 noname -0.0220 17 C10 2.2071 0.1536 1.9962 C.2 1 noname -0.0220 18 C11 3.2198 0.1116 -0.7086 C.2 1 noname -0.0130 19 C12 1.6370 -0.7269 1.0353 C.2 1 noname -0.0130 20 C13 2.1434 -0.7575 -0.3248 C.2 1 noname -0.0182 21 C14 1.6077 -1.6328 -1.3088 C.2 1 noname 0.0661 22 N4 0.6195 -2.4889 -0.9301 N.2 1 noname -0.2063 23 N5 1.9754 -1.7009 -2.6330 N.2 1 noname -0.2021 24 C15 0.0047 -3.3344 -1.7999 C.2 1 noname 0.0833 25 C16 1.4247 -2.5441 -3.5624 C.2 1 noname 0.0903 26 N6 -1.0545 -3.9816 -1.2807 N.3 1 noname -0.0791 27 C17 0.3824 -3.4147 -3.1745 C.2 1 noname 0.0826 28 C18 1.8872 -2.5425 -4.8732 C.2 1 noname 0.1305 29 C19 -0.9283 -5.3069 -0.7089 C.3 1 noname 0.0282 30 C20 -2.2284 -3.1698 -1.0587 C.3 1 noname 0.0282 31 O4 -0.2137 -4.2614 -4.0408 O.3 1 noname -0.2492 32 O5 3.0786 -2.2520 -5.1152 O.2 1 noname -0.2433 33 O6 1.0496 -2.8548 -5.8848 O.3 1 noname -0.1973 34 C21 -1.7605 -5.5004 0.6280 C.3 1 noname 0.0599 35 C22 -2.4809 -3.0421 0.4731 C.3 1 noname 0.0599 36 C23 0.4778 -5.5016 -4.0420 C.3 1 noname 0.0508 37 C24 1.5221 -2.8532 -7.2239 C.3 1 noname 0.0540 38 O7 -2.2584 -4.2651 1.2643 O.3 1 noname -0.3786 39 C25 -0.1977 -6.4612 -5.0237 C.3 1 noname -0.0410 40 C26 0.3812 -3.2388 -8.1677 C.3 1 noname -0.0409 41 H1 2.3282 -0.1166 10.7184 H 1 noname 0.1404 42 H2 3.5903 -1.3280 10.7184 H 1 noname 0.1404 43 H3 5.4570 3.1815 8.9751 H 1 noname 0.0639 44 H4 3.4602 -0.5086 8.0545 H 1 noname 0.0639 45 H5 5.4217 3.7997 6.5737 H 1 noname 0.0639 46 H6 3.4248 0.1097 5.6530 H 1 noname 0.0639 47 H7 4.8014 3.2034 4.3690 H 1 noname 0.1385 48 H8 4.2333 2.7076 2.1740 H 1 noname 0.1385 49 H9 4.6186 1.6576 -0.0453 H 1 noname 0.0639 50 H10 1.8306 0.1786 3.0188 H 1 noname 0.0639 51 H11 3.5995 0.0987 -1.7302 H 1 noname 0.0630 52 H12 0.8156 -1.3753 1.3399 H 1 noname 0.0630 53 H13 -1.3590 -5.9651 -1.4635 H 1 noname 0.0459 54 H14 0.1283 -5.3880 -0.4540 H 1 noname 0.0459 55 H15 -1.9769 -2.1818 -1.4442 H 1 noname 0.0459 56 H16 -3.0566 -3.7297 -1.4931 H 1 noname 0.0459 57 H17 -2.6683 -6.0403 0.3587 H 1 noname 0.0580 58 H18 -1.0769 -5.9184 1.3670 H 1 noname 0.0580 59 H19 -1.7395 -2.3384 0.8516 H 1 noname 0.0580 60 H20 -3.5436 -2.8324 0.5954 H 1 noname 0.0580 61 H21 1.4752 -5.2781 -4.4206 H 1 noname 0.0569 62 H22 0.3541 -5.9045 -3.0368 H 1 noname 0.0569 63 H23 1.7989 -1.8200 -7.4334 H 1 noname 0.0570 64 H24 2.2762 -3.6390 -7.2671 H 1 noname 0.0570 65 H25 -0.7377 -7.2283 -4.4687 H 1 noname 0.0254 66 H26 -0.8961 -5.9072 -5.6510 H 1 noname 0.0254 67 H27 0.5594 -6.9318 -5.6510 H 1 noname 0.0254 68 H28 -0.4902 -3.5334 -7.5830 H 1 noname 0.0254 69 H29 0.1256 -2.3858 -8.7962 H 1 noname 0.0254 70 H30 0.6956 -4.0720 -8.7962 H 1 noname 0.0254 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 2 21 19 20 1 22 20 21 1 23 21 22 2 24 21 23 1 25 22 24 1 26 23 25 2 27 24 26 1 28 24 27 2 29 25 28 1 30 25 27 1 31 26 29 1 32 26 30 1 33 27 31 1 34 28 32 2 35 28 33 1 36 29 34 1 37 30 35 1 38 31 36 1 39 33 37 1 40 34 38 1 41 35 38 1 42 36 39 1 43 37 40 1 44 4 41 1 45 4 42 1 46 6 43 1 47 7 44 1 48 8 45 1 49 9 46 1 50 11 47 1 51 14 48 1 52 16 49 1 53 17 50 1 54 18 51 1 55 19 52 1 56 29 53 1 57 29 54 1 58 30 55 1 59 30 56 1 60 34 57 1 61 34 58 1 62 35 59 1 63 35 60 1 64 36 61 1 65 36 62 1 66 37 63 1 67 37 64 1 68 39 65 1 69 39 66 1 70 39 67 1 71 40 68 1 72 40 69 1 73 40 70 1 @SUBSTRUCTURE 1 noname 1