@MOLECULE 50341058 49 53 1 SMALL USER_CHARGES @ATOM 1 O1 -7.6606 4.3116 1.7042 O.3 1 noname -0.2855 2 C1 -6.3453 4.1554 1.9652 C.2 1 noname -0.0033 3 C2 -5.4404 3.7042 0.9469 C.2 1 noname -0.0286 4 C3 -5.8153 4.4353 3.2654 C.2 1 noname -0.0528 5 C4 -4.0460 3.5399 1.2449 C.2 1 noname -0.0217 6 C5 -4.4370 4.2624 3.6051 C.2 1 noname -0.0534 7 N1 -3.1981 3.1490 0.2376 N.3 1 noname 0.0147 8 C6 -3.5697 3.8009 2.5909 C.2 1 noname -0.0679 9 C7 -1.8512 3.0380 0.4318 C.2 1 noname 0.0107 10 N2 -1.1173 4.0793 0.8795 N.2 1 noname -0.2338 11 N3 -1.1808 1.8648 0.5319 N.3 1 noname -0.0012 12 C8 0.0023 3.5446 1.3752 C.2 1 noname 0.0067 13 C9 -1.6333 0.6426 0.1423 C.2 1 noname 0.1095 14 C10 -0.0181 2.1487 1.1442 C.2 1 noname -0.0681 15 C11 1.0975 4.2188 1.9744 C.2 1 noname -0.0099 16 N4 -2.5164 0.5855 -0.8763 N.2 1 noname -0.2030 17 N5 -1.1762 -0.5093 0.7243 N.2 1 noname -0.2283 18 C12 1.1098 1.3313 1.4818 C.2 1 noname -0.0358 19 C13 2.2252 3.4048 2.2911 C.2 1 noname -0.0437 20 C14 -2.8948 -0.6370 -1.3030 C.2 1 noname 0.0997 21 C15 -1.5425 -1.7437 0.2915 C.2 1 noname 0.0667 22 C16 2.2377 1.9931 2.0444 C.2 1 noname -0.0472 23 N6 -2.4111 -1.7828 -0.7474 N.2 1 noname -0.2358 24 N7 -3.8289 -0.6790 -2.2340 N.3 1 noname -0.0625 25 C17 -5.1634 -0.7357 -1.7753 C.3 1 noname 0.0453 26 C18 -6.0828 -0.8646 -2.8843 C.2 1 noname 0.0098 27 N8 -7.0223 0.1269 -3.0653 N.2 1 noname -0.2456 28 C19 -6.0239 -1.9965 -3.7424 C.2 1 noname -0.0179 29 C20 -7.9671 0.1274 -4.0661 C.2 1 noname -0.0007 30 C21 -6.9786 -2.0174 -4.7931 C.2 1 noname -0.0391 31 C22 -7.9422 -0.9761 -4.9610 C.2 1 noname -0.0263 32 H1 -8.1461 4.3693 2.5304 H 1 noname 0.2181 33 H2 -5.8126 3.4860 -0.0541 H 1 noname 0.0666 34 H3 -6.4957 4.7985 4.0357 H 1 noname 0.0650 35 H4 -4.0595 4.4757 4.6052 H 1 noname 0.0624 36 H5 -3.5769 2.9365 -0.6742 H 1 noname 0.1370 37 H6 -2.5224 3.6445 2.8495 H 1 noname 0.0639 38 H7 1.0742 5.2895 2.1776 H 1 noname 0.0645 39 H8 1.1097 0.2537 1.3179 H 1 noname 0.0643 40 H9 3.1029 3.8752 2.7344 H 1 noname 0.0623 41 H10 -1.1599 -2.6541 0.7531 H 1 noname 0.1064 42 H11 3.1249 1.4096 2.2902 H 1 noname 0.0623 43 H12 -3.5493 -0.6688 -3.2045 H 1 noname 0.1316 44 H13 -5.2424 -1.6517 -1.1897 H 1 noname 0.0499 45 H14 -5.3630 0.2287 -1.3082 H 1 noname 0.0499 46 H15 -5.2952 -2.7952 -3.6038 H 1 noname 0.0642 47 H16 -8.6846 0.9442 -4.1445 H 1 noname 0.0839 48 H17 -6.9716 -2.8557 -5.4898 H 1 noname 0.0623 49 H18 -8.6631 -1.0237 -5.7771 H 1 noname 0.0638 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 1 14 11 14 1 15 12 15 1 16 12 14 2 17 13 16 2 18 13 17 1 19 14 18 1 20 15 19 2 21 16 20 1 22 17 21 2 23 18 22 2 24 19 22 1 25 20 23 2 26 20 24 1 27 21 23 1 28 24 25 1 29 25 26 1 30 26 27 2 31 26 28 1 32 27 29 1 33 28 30 2 34 29 31 2 35 30 31 1 36 1 32 1 37 3 33 1 38 4 34 1 39 6 35 1 40 7 36 1 41 8 37 1 42 15 38 1 43 18 39 1 44 19 40 1 45 21 41 1 46 22 42 1 47 24 43 1 48 25 44 1 49 25 45 1 50 28 46 1 51 29 47 1 52 30 48 1 53 31 49 1 @SUBSTRUCTURE 1 noname 1