@MOLECULE 125428 65 69 1 SMALL USER_CHARGES @ATOM 1 S1 8.6380 4.1939 -0.2810 S 1 noname -0.0613 2 O1 9.1698 3.3524 0.9588 O.2 1 noname -0.1932 3 O2 9.6435 4.0318 -1.5020 O.2 1 noname -0.1932 4 N1 7.0719 3.6155 -0.7421 N.3 1 noname 0.0110 5 C1 8.5252 5.9310 0.1769 C.3 1 noname 0.0604 6 C2 7.1214 2.1283 -0.9218 C.3 1 noname 0.0290 7 C3 6.0287 4.2581 0.1195 C.3 1 noname 0.0290 8 C4 6.4471 1.3143 0.2262 C.3 1 noname 0.0133 9 C5 4.8297 3.3232 0.4295 C.3 1 noname 0.0133 10 N2 5.3090 1.9800 0.9649 N.3 1 noname -0.2908 11 C6 5.0540 1.5444 2.4206 C.3 1 noname 0.0479 12 C7 5.6058 0.2500 3.0456 C.2 1 noname -0.0268 13 C8 3.5597 1.6929 2.8088 C.3 1 noname -0.0283 14 C9 4.5841 2.6577 3.4054 C.3 1 noname -0.0283 15 C10 5.5654 -0.9952 2.3682 C.2 1 noname 0.0191 16 C11 6.1349 0.1520 4.3653 C.2 1 noname 0.0048 17 N3 5.9791 -2.1566 2.9605 N.2 1 noname -0.2451 18 C12 6.5451 -1.0383 5.0463 C.2 1 noname 0.0136 19 C13 6.4472 -2.2644 4.2490 C.2 1 noname 0.0634 20 C14 6.9372 -0.7920 6.4206 C.2 1 noname 0.0827 21 N4 6.6776 -3.6564 4.3691 N.3 1 noname 0.0131 22 N5 7.4110 -1.8173 7.1698 N.2 1 noname -0.2171 23 N6 6.8336 0.4471 7.0521 N.2 1 noname -0.2385 24 C15 7.0159 -4.7429 5.1881 C.2 1 noname -0.0101 25 C16 7.7449 -1.6779 8.4883 C.2 1 noname 0.0964 26 C17 7.1621 0.6340 8.3710 C.2 1 noname 0.0686 27 C18 7.1719 -6.0846 4.6804 C.2 1 noname 0.0077 28 C19 7.2429 -4.5836 6.5797 C.2 1 noname -0.0265 29 N7 7.6111 -0.4523 9.0811 N.2 1 noname -0.2274 30 N8 8.1966 -2.7266 9.1896 N.3 1 noname -0.0771 31 C20 7.0383 1.9459 8.9996 C.3 1 noname 0.0696 32 N9 7.5570 -7.0936 5.5528 N.2 1 noname -0.2277 33 C21 7.6461 -5.5936 7.4914 C.2 1 noname 0.0028 34 C22 7.8002 -6.8742 6.8990 C.2 1 noname 0.0326 35 O3 8.1956 -7.9092 7.6703 O.3 1 noname -0.2487 36 C23 9.6133 -7.9900 7.6636 C.3 1 noname 0.0440 37 H1 8.5194 6.0207 1.2632 H 1 noname 0.0440 38 H2 9.3821 6.4697 -0.2275 H 1 noname 0.0440 39 H3 7.6059 6.3544 -0.2275 H 1 noname 0.0440 40 H4 6.5374 1.9352 -1.8217 H 1 noname 0.0458 41 H5 8.1820 1.8782 -0.8963 H 1 noname 0.0458 42 H6 6.5235 4.4567 1.0703 H 1 noname 0.0458 43 H7 5.6352 5.0841 -0.4730 H 1 noname 0.0458 44 H8 5.9909 0.4480 -0.2529 H 1 noname 0.0444 45 H9 7.2186 1.1750 0.9836 H 1 noname 0.0444 46 H10 4.2685 3.7890 1.2396 H 1 noname 0.0444 47 H11 4.3406 3.1127 -0.5216 H 1 noname 0.0444 48 H12 2.9125 2.1133 2.0391 H 1 noname 0.0290 49 H13 3.1733 0.9374 3.4929 H 1 noname 0.0290 50 H14 4.8277 2.4940 4.4551 H 1 noname 0.0290 51 H15 4.5668 3.6699 3.0013 H 1 noname 0.0290 52 H16 5.1992 -1.0629 1.3439 H 1 noname 0.0843 53 H17 6.2370 1.0889 4.9130 H 1 noname 0.0635 54 H18 6.5360 -4.0569 3.4528 H 1 noname 0.1358 55 H19 6.9982 -6.3368 3.6343 H 1 noname 0.0857 56 H20 7.0924 -3.5848 6.9895 H 1 noname 0.0641 57 H21 7.5635 -3.4678 9.4539 H 1 noname 0.1273 58 H22 9.1701 -2.7758 9.4539 H 1 noname 0.1273 59 H23 7.0491 1.8319 10.0836 H 1 noname 0.0312 60 H24 7.8728 2.5763 8.6922 H 1 noname 0.0312 61 H25 6.1007 2.4090 8.6922 H 1 noname 0.0312 62 H26 7.8214 -5.4031 8.5503 H 1 noname 0.0667 63 H27 9.9808 -8.0109 8.6896 H 1 noname 0.0535 64 H28 9.9230 -8.8990 7.1481 H 1 noname 0.0535 65 H29 10.0242 -7.1220 7.1481 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 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 14 1 18 15 17 1 19 16 18 2 20 17 19 2 21 18 20 1 22 18 19 1 23 19 21 1 24 20 22 2 25 20 23 1 26 21 24 1 27 22 25 1 28 23 26 2 29 24 27 2 30 24 28 1 31 25 29 2 32 25 30 1 33 26 31 1 34 26 29 1 35 27 32 1 36 28 33 2 37 32 34 2 38 33 34 1 39 34 35 1 40 35 36 1 41 5 37 1 42 5 38 1 43 5 39 1 44 6 40 1 45 6 41 1 46 7 42 1 47 7 43 1 48 8 44 1 49 8 45 1 50 9 46 1 51 9 47 1 52 13 48 1 53 13 49 1 54 14 50 1 55 14 51 1 56 15 52 1 57 16 53 1 58 21 54 1 59 27 55 1 60 28 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 31 60 1 65 31 61 1 66 33 62 1 67 36 63 1 68 36 64 1 69 36 65 1 @SUBSTRUCTURE 1 noname 1