@MOLECULE 245534 68 72 1 SMALL USER_CHARGES @ATOM 1 F1 -6.6786 6.0590 6.0152 F 1 noname -0.1601 2 C1 -6.0032 5.0345 5.5829 C.2 1 noname 0.0513 3 C2 -4.7257 4.7536 6.1816 C.2 1 noname 0.0217 4 C3 -6.5621 4.2457 4.5417 C.2 1 noname 0.0438 5 C4 -4.1563 5.5499 7.2436 C.2 1 noname -0.0181 6 C5 -3.9854 3.6304 5.6984 C.2 1 noname 0.0023 7 C6 -5.7949 3.1343 4.0935 C.2 1 noname 0.0379 8 C7 -5.0079 6.1941 8.2048 C.2 1 noname 0.0231 9 C8 -2.7334 5.7476 7.4062 C.2 1 noname -0.0131 10 C9 -4.5048 2.8329 4.6583 C.2 1 noname 0.0149 11 N1 -6.3150 2.3387 3.1062 N.2 1 noname -0.2400 12 N2 -4.4406 6.9561 9.1937 N.2 1 noname -0.2215 13 C10 -2.1594 6.5366 8.4355 C.2 1 noname 0.0092 14 C11 -3.8143 1.7161 4.1136 C.2 1 noname 0.0298 15 C12 -5.6952 1.2373 2.5944 C.2 1 noname 0.0273 16 C13 -3.0851 7.1417 9.3298 C.2 1 noname 0.0633 17 N3 -2.5982 1.1577 4.3191 N.3 1 noname -0.1045 18 C14 -4.4281 0.9358 3.1263 C.2 1 noname 0.0322 19 O1 -2.6225 7.9154 10.3347 O.3 1 noname -0.2416 20 C15 -2.5158 0.0757 3.5087 C.2 1 noname 0.1303 21 C16 -1.6154 1.5888 5.2805 C.3 1 noname 0.0261 22 N4 -3.6343 -0.0777 2.7822 N.3 1 noname -0.1059 23 C17 -2.5274 9.2609 9.8907 C.3 1 noname 0.0563 24 O2 -1.5247 -0.6834 3.4453 O.2 1 noname -0.2510 25 C18 -0.7922 0.5200 6.0007 C.3 1 noname -0.0101 26 C19 -0.5894 2.6041 4.7783 C.3 1 noname -0.0340 27 C20 -3.9113 -1.0984 1.8497 C.3 1 noname 0.0008 28 C21 -2.0031 10.1378 11.0296 C.3 1 noname -0.0162 29 C22 0.2640 1.3684 6.7061 C.3 1 noname 0.0588 30 C23 0.5025 2.6154 5.8492 C.3 1 noname -0.0252 31 C24 -1.9006 11.5875 10.5513 C.3 1 noname -0.0002 32 O3 -0.2174 1.7572 7.9841 O.3 1 noname -0.3812 33 N5 -1.3996 12.4255 11.6395 N.3 1 noname -0.3092 34 C25 0.7645 2.5459 8.6400 C.3 1 noname 0.0359 35 C26 -1.3017 13.8108 11.1825 C.3 1 noname -0.0136 36 C27 -0.0782 11.9531 12.0497 C.3 1 noname -0.0136 37 H1 -7.5335 4.4820 4.1074 H 1 noname 0.0676 38 H2 -3.0153 3.3796 6.1274 H 1 noname 0.0637 39 H3 -6.0940 6.1040 8.1835 H 1 noname 0.0846 40 H4 -2.0478 5.2700 6.7062 H 1 noname 0.0631 41 H5 -1.0818 6.6687 8.5325 H 1 noname 0.0667 42 H6 -6.1767 0.6425 1.8182 H 1 noname 0.0857 43 H7 -2.3769 2.0145 5.9340 H 1 noname 0.0477 44 H8 -1.7790 9.2534 9.0983 H 1 noname 0.0573 45 H9 -3.5501 9.5678 9.6716 H 1 noname 0.0573 46 H10 -1.4211 0.0532 6.7588 H 1 noname 0.0309 47 H11 -0.2948 -0.0952 5.2509 H 1 noname 0.0309 48 H12 -0.1522 2.2093 3.8611 H 1 noname 0.0284 49 H13 -1.0649 3.5849 4.7772 H 1 noname 0.0284 50 H14 -4.1607 -2.0173 2.3802 H 1 noname 0.0404 51 H15 -4.7526 -0.8003 1.2240 H 1 noname 0.0404 52 H16 -3.0348 -1.2665 1.2240 H 1 noname 0.0404 53 H17 -2.7585 10.1183 11.8151 H 1 noname 0.0303 54 H18 -0.9874 9.8040 11.2418 H 1 noname 0.0303 55 H19 1.1802 0.8129 6.9065 H 1 noname 0.0603 56 H20 1.4595 2.4882 5.3431 H 1 noname 0.0293 57 H21 0.3321 3.4864 6.4819 H 1 noname 0.0293 58 H22 -1.1407 11.6233 9.7706 H 1 noname 0.0431 59 H23 -2.9118 11.9376 10.3440 H 1 noname 0.0431 60 H24 0.6457 2.4505 9.7193 H 1 noname 0.0529 61 H25 1.7581 2.2024 8.3520 H 1 noname 0.0529 62 H26 0.6435 3.5902 8.3520 H 1 noname 0.0529 63 H27 -1.2547 14.4755 12.0451 H 1 noname 0.0394 64 H28 -0.4009 13.9320 10.5808 H 1 noname 0.0394 65 H29 -2.1764 14.0575 10.5808 H 1 noname 0.0394 66 H30 -0.0213 11.9327 13.1380 H 1 noname 0.0394 67 H31 0.0863 10.9491 11.6584 H 1 noname 0.0394 68 H32 0.6855 12.6252 11.6584 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 1 5 3 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 2 11 7 10 1 12 8 12 1 13 9 13 2 14 10 14 2 15 11 15 1 16 12 16 2 17 13 16 1 18 14 17 1 19 14 18 1 20 15 18 2 21 16 19 1 22 17 20 1 23 21 17 1 24 18 22 1 25 19 23 1 26 20 24 2 27 20 22 1 28 21 25 1 29 21 26 1 30 22 27 1 31 23 28 1 32 29 25 1 33 26 30 1 34 28 31 1 35 29 32 1 36 29 30 1 37 31 33 1 38 32 34 1 39 33 35 1 40 33 36 1 41 4 37 1 42 6 38 1 43 8 39 1 44 9 40 1 45 13 41 1 46 15 42 1 47 21 43 1 48 23 44 1 49 23 45 1 50 25 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 34 60 1 65 34 61 1 66 34 62 1 67 35 63 1 68 35 64 1 69 35 65 1 70 36 66 1 71 36 67 1 72 36 68 1 @SUBSTRUCTURE 1 noname 1