@MOLECULE 125276 68 72 1 SMALL USER_CHARGES @ATOM 1 S1 6.3564 -1.4999 1.1396 S 1 noname -0.1429 2 O1 7.0907 -2.4811 2.1524 O.2 1 noname -0.1930 3 O2 7.0899 -1.5475 -0.2703 O.2 1 noname -0.1930 4 N1 4.7075 -1.9946 0.9495 N.3 1 noname 0.0154 5 N2 6.4064 0.1156 1.7621 N.3 1 noname 0.0099 6 C1 3.8864 -1.4490 2.0849 C.3 1 noname 0.0303 7 C2 4.6613 -3.4416 0.5701 C.3 1 noname 0.0303 8 C3 7.7926 0.4882 2.0398 C.3 1 noname 0.0056 9 C4 5.8427 1.0357 0.7756 C.3 1 noname 0.0056 10 C5 3.3737 -2.5384 3.0689 C.3 1 noname 0.0128 11 C6 3.3097 -4.0733 0.9590 C.3 1 noname 0.0128 12 N3 2.9425 -3.8034 2.3969 N.3 1 noname -0.2963 13 C7 3.2330 -4.9503 3.2867 C.3 1 noname 0.0251 14 C8 2.5060 -6.1534 2.8657 C.2 1 noname -0.0324 15 C9 1.0973 -6.1500 2.9335 C.2 1 noname 0.0130 16 C10 3.2094 -7.2706 2.3513 C.2 1 noname -0.0060 17 N4 0.4240 -7.2168 2.4399 N.2 1 noname -0.2482 18 C11 2.5056 -8.3857 1.8251 C.2 1 noname 0.0049 19 C12 1.0738 -8.2755 1.8720 C.2 1 noname 0.0550 20 C13 3.2073 -9.4836 1.2269 C.2 1 noname 0.0642 21 N5 0.2482 -9.0455 1.1331 N.3 1 noname 0.0114 22 N6 4.4055 -9.3296 0.5597 N.2 1 noname -0.2501 23 C14 2.6913 -10.7996 1.2882 C.2 1 noname 0.0373 24 C15 -0.0017 -8.7314 -0.1604 C.2 1 noname -0.0101 25 C16 5.1129 -10.3493 -0.0240 C.2 1 noname 0.0550 26 N7 1.6060 -11.3284 1.8642 N.2 1 noname -0.2203 27 C17 3.4030 -11.8254 0.6775 C.2 1 noname 0.1148 28 C18 -0.8975 -9.5486 -0.9011 C.2 1 noname 0.0076 29 C19 0.5895 -7.6060 -0.8279 C.2 1 noname -0.0266 30 N8 4.5909 -11.6098 0.0473 N.2 1 noname -0.2292 31 C20 6.3822 -10.0961 -0.6995 C.3 1 noname 0.0663 32 C21 1.6238 -12.6446 1.5889 C.2 1 noname -0.0476 33 N9 2.7156 -12.9597 0.8629 N.3 1 noname 0.0020 34 N10 -1.1521 -9.2249 -2.2125 N.2 1 noname -0.2277 35 C22 0.3179 -7.2834 -2.1835 C.2 1 noname 0.0027 36 C23 -0.5899 -8.1491 -2.8628 C.2 1 noname 0.0326 37 O3 -0.9006 -7.9117 -4.1549 O.3 1 noname -0.2487 38 C24 0.0148 -8.5982 -4.9958 C.3 1 noname 0.0440 39 H1 4.5686 -0.8160 2.6525 H 1 noname 0.0459 40 H2 3.0031 -1.0152 1.6162 H 1 noname 0.0459 41 H3 4.7231 -3.4673 -0.5178 H 1 noname 0.0459 42 H4 5.4266 -3.9326 1.1712 H 1 noname 0.0459 43 H5 7.9486 0.5301 3.1177 H 1 noname 0.0409 44 H6 8.4623 -0.2533 1.6043 H 1 noname 0.0409 45 H7 8.0003 1.4656 1.6043 H 1 noname 0.0409 46 H8 5.3404 1.8556 1.2889 H 1 noname 0.0409 47 H9 6.6426 1.4337 0.1512 H 1 noname 0.0409 48 H10 5.1248 0.5038 0.1512 H 1 noname 0.0409 49 H11 4.2237 -2.8219 3.6895 H 1 noname 0.0444 50 H12 2.4704 -2.1400 3.5309 H 1 noname 0.0444 51 H13 2.5490 -3.5723 0.3603 H 1 noname 0.0444 52 H14 3.4385 -5.1531 0.8842 H 1 noname 0.0444 53 H15 4.2922 -5.1767 3.1645 H 1 noname 0.0481 54 H16 2.8419 -4.6869 4.2694 H 1 noname 0.0481 55 H17 0.5307 -5.3254 3.3661 H 1 noname 0.0843 56 H18 4.2993 -7.2721 2.3605 H 1 noname 0.0634 57 H19 -0.1835 -9.8584 1.5490 H 1 noname 0.1358 58 H20 -1.3870 -10.4196 -0.4655 H 1 noname 0.0857 59 H21 1.2786 -6.9647 -0.2784 H 1 noname 0.0641 60 H22 7.1644 -9.9400 0.0434 H 1 noname 0.0312 61 H23 6.6390 -10.9524 -1.3231 H 1 noname 0.0312 62 H24 6.2908 -9.2068 -1.3231 H 1 noname 0.0312 63 H25 0.8616 -13.3552 1.9087 H 1 noname 0.1013 64 H26 2.9711 -13.8752 0.5214 H 1 noname 0.1552 65 H27 0.7777 -6.4246 -2.6724 H 1 noname 0.0667 66 H28 0.7358 -9.1390 -4.3828 H 1 noname 0.0535 67 H29 -0.5284 -9.3033 -5.6250 H 1 noname 0.0535 68 H30 0.5396 -7.8794 -5.6250 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 5 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 10 12 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 2 19 17 19 2 20 18 20 1 21 18 19 1 22 19 21 1 23 20 22 2 24 20 23 1 25 21 24 1 26 22 25 1 27 23 26 1 28 23 27 2 29 24 28 2 30 24 29 1 31 25 30 2 32 25 31 1 33 26 32 2 34 27 33 1 35 27 30 1 36 28 34 1 37 29 35 2 38 32 33 1 39 34 36 2 40 35 36 1 41 36 37 1 42 37 38 1 43 6 39 1 44 6 40 1 45 7 41 1 46 7 42 1 47 8 43 1 48 8 44 1 49 8 45 1 50 9 46 1 51 9 47 1 52 9 48 1 53 10 49 1 54 10 50 1 55 11 51 1 56 11 52 1 57 13 53 1 58 13 54 1 59 15 55 1 60 16 56 1 61 21 57 1 62 28 58 1 63 29 59 1 64 31 60 1 65 31 61 1 66 31 62 1 67 32 63 1 68 33 64 1 69 35 65 1 70 38 66 1 71 38 67 1 72 38 68 1 @SUBSTRUCTURE 1 noname 1