@MOLECULE DB06590 64 68 1 SMALL USER_CHARGES @ATOM 1 S1 -2.9664 7.5027 1.6861 S.3 1 noname -0.1343 2 C1 -1.8474 7.6688 0.2462 C.3 1 noname 0.0916 3 C2 -4.4560 8.4809 1.1835 C.3 1 noname 0.0275 4 N1 -2.6329 7.5094 -0.9090 N.3 1 noname 0.0349 5 C3 -0.9014 6.5647 -0.2966 C.3 1 noname 0.1143 6 C4 -4.6362 8.5772 -0.2855 C.2 1 noname 0.0182 7 C5 -3.7847 8.1357 -1.2585 C.2 1 noname -0.0506 8 C6 -1.8184 6.5760 -1.4371 C.2 1 noname 0.0803 9 N2 -0.8497 5.3503 0.4209 N.3 1 noname -0.0523 10 S2 -6.1020 9.4174 -0.6519 S.3 1 noname -0.0411 11 C7 -3.9432 8.3372 -2.6504 C.2 1 noname -0.0324 12 O1 -1.8557 5.9493 -2.5065 O.2 1 noname -0.2832 13 C8 -0.0344 5.0628 1.4703 C.2 1 noname 0.0796 14 C9 -7.2143 8.2378 -1.3258 C.2 1 noname 0.1011 15 O2 -2.9633 8.3188 -3.4247 O.2 1 noname -0.4582 16 O3 -5.1226 8.5903 -3.2611 O.3 1 noname -0.4582 17 O4 0.8092 5.9352 1.8100 O.2 1 noname -0.2766 18 C10 -0.1401 3.8600 2.2041 C.2 1 noname 0.1443 19 S3 -6.9565 6.6533 -2.0642 S.3 1 noname -0.1780 20 N3 -8.5148 8.4840 -1.5521 N.2 1 noname -0.1901 21 N4 -0.9536 2.9113 1.8630 N.2 1 noname -0.1519 22 C11 0.5550 3.6300 3.4039 C.2 1 noname 0.1335 23 C12 -8.5575 6.4570 -2.7769 C.2 1 noname 0.0480 24 C13 -9.2637 7.5788 -2.2657 C.2 1 noname 0.0547 25 O5 -1.7268 2.7349 0.8333 O.3 1 noname -0.1911 26 N5 0.6225 2.4763 4.1203 N.2 1 noname -0.1064 27 N6 1.1347 4.6667 4.0332 N.2 1 noname -0.1290 28 C14 -10.6726 7.7712 -2.3866 C.2 1 noname -0.0137 29 C15 -2.9959 3.4197 0.8575 C.3 1 noname 0.0744 30 S4 1.3123 2.8239 5.6490 S.3 1 noname -0.0645 31 C16 1.5673 4.5091 5.2849 C.2 1 noname 0.1596 32 C17 -11.3652 8.3363 -1.2538 C.2 1 noname 0.0391 33 C18 -11.3622 7.3610 -3.5819 C.2 1 noname 0.0391 34 C19 -3.7713 3.1020 -0.4227 C.3 1 noname -0.0389 35 N7 1.8950 5.5364 6.0973 N.3 1 noname -0.0432 36 C20 -12.7787 8.4781 -1.3439 C.2 1 noname 0.1167 37 C21 -12.7753 7.5167 -3.6211 C.2 1 noname 0.1167 38 P1 1.3931 7.0345 5.8237 P 1 noname 0.0136 39 N8 -13.3886 8.0607 -2.5122 N.2 1 noname -0.0566 40 O6 2.5052 7.9379 5.5027 O.2 1 noname -0.2128 41 O7 0.5740 7.5467 7.0851 O.3 1 noname -0.1787 42 O8 0.3400 7.0851 4.6283 O.3 1 noname -0.1787 43 C22 -14.7895 8.2028 -2.5945 C.3 1 noname 0.1676 44 H1 -1.2472 8.5642 0.4080 H 1 noname 0.0614 45 H2 -5.3626 7.9536 1.4804 H 1 noname 0.0436 46 H3 -4.3205 9.5277 1.4557 H 1 noname 0.0436 47 H4 0.1846 6.6239 -0.3685 H 1 noname 0.0592 48 H5 -1.4687 4.5990 0.1518 H 1 noname 0.1323 49 H6 -9.0430 5.7419 -3.4410 H 1 noname 0.0763 50 H7 -3.5469 2.9921 1.6952 H 1 noname 0.0591 51 H8 -2.7584 4.4834 0.8475 H 1 noname 0.0591 52 H9 -10.8347 8.6478 -0.3540 H 1 noname 0.0687 53 H10 -10.8280 6.9432 -4.4352 H 1 noname 0.0687 54 H11 -3.8449 2.0213 -0.5442 H 1 noname 0.0255 55 H12 -4.7719 3.5292 -0.3569 H 1 noname 0.0255 56 H13 -3.2495 3.5292 -1.2790 H 1 noname 0.0255 57 H14 2.4746 5.2075 6.8562 H 1 noname 0.1464 58 H15 -13.3801 8.8967 -0.5370 H 1 noname 0.1262 59 H16 -13.3757 7.2252 -4.4829 H 1 noname 0.1262 60 H17 0.2502 6.7932 7.5839 H 1 noname 0.2273 61 H18 0.1096 6.1907 4.3667 H 1 noname 0.2273 62 H19 -15.2100 8.2455 -1.5898 H 1 noname 0.0878 63 H20 -15.0306 9.1219 -3.1286 H 1 noname 0.0878 64 H21 -15.2104 7.3510 -3.1286 H 1 noname 0.0878 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 8 1 10 6 10 1 11 6 7 2 12 7 11 1 13 8 12 2 14 9 13 1 15 10 14 1 16 11 15 2 17 11 16 1 18 13 17 2 19 13 18 1 20 14 19 1 21 14 20 2 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 2 28 22 27 1 29 23 24 2 30 24 28 1 31 25 29 1 32 26 30 1 33 27 31 2 34 28 32 2 35 28 33 1 36 29 34 1 37 30 31 1 38 31 35 1 39 32 36 1 40 33 37 2 41 35 38 1 42 36 39 2 43 37 39 1 44 38 40 2 45 38 41 1 46 38 42 1 47 39 43 1 48 2 44 1 49 3 45 1 50 3 46 1 51 5 47 1 52 9 48 1 53 23 49 1 54 29 50 1 55 29 51 1 56 32 52 1 57 33 53 1 58 34 54 1 59 34 55 1 60 34 56 1 61 35 57 1 62 36 58 1 63 37 59 1 64 41 60 1 65 42 61 1 66 43 62 1 67 43 63 1 68 43 64 1 @SUBSTRUCTURE 1 noname 1