@MOLECULE DB04623 85 90 1 SMALL USER_CHARGES @ATOM 1 O1 15.6814 1.9628 -2.7739 O.2 1 noname -0.2524 2 C1 14.4643 1.7607 -2.9745 C.2 1 noname 0.0510 3 O2 13.7098 0.6337 -2.5210 O.3 1 noname -0.1963 4 N1 13.5572 2.6321 -3.7134 N.3 1 noname -0.0311 5 C2 12.7733 0.3463 -3.5701 C.3 1 noname 0.0996 6 C3 12.7608 1.6300 -4.4164 C.3 1 noname 0.0696 7 C4 11.2973 0.0735 -3.1019 C.3 1 noname 0.0427 8 C5 11.3577 2.0172 -4.5016 C.2 1 noname -0.0383 9 C6 10.5069 1.0856 -3.8369 C.2 1 noname -0.0398 10 C7 11.1429 0.1542 -1.6391 C.2 1 noname 0.0394 11 C8 10.8444 3.2034 -5.1290 C.2 1 noname -0.0490 12 C9 9.0940 1.2643 -3.8408 C.2 1 noname -0.0511 13 C10 10.9023 -1.0023 -0.8323 C.2 1 noname 0.1146 14 C11 11.2910 1.2157 -0.8401 C.2 1 noname -0.0965 15 C12 9.4320 3.3476 -5.1509 C.2 1 noname -0.0583 16 C13 8.5801 2.3934 -4.5355 C.2 1 noname -0.0588 17 O3 10.5897 -2.1475 -1.2240 O.2 1 noname -0.2903 18 C14 11.1102 -0.5368 0.6234 C.3 1 noname 0.0920 19 N2 11.2370 0.8645 0.4431 N.3 1 noname -0.1561 20 C15 12.3689 -1.1790 1.2376 C.3 1 noname -0.0016 21 C16 9.9022 -0.8986 1.4978 C.3 1 noname 0.0011 22 C17 13.5409 -0.7987 0.4543 C.2 1 noname -0.0540 23 C18 8.6487 -0.2200 0.9419 C.3 1 noname 0.0725 24 C19 14.5819 -0.1007 1.0553 C.2 1 noname -0.0566 25 C20 13.6156 -1.1345 -0.8924 C.2 1 noname -0.0566 26 O4 8.8314 1.1882 0.9463 O.3 1 noname -0.3913 27 C21 7.4443 -0.5807 1.8138 C.3 1 noname 0.0464 28 C22 15.6976 0.2614 0.3096 C.2 1 noname -0.0604 29 C23 14.7313 -0.7724 -1.6381 C.2 1 noname -0.0604 30 N3 7.6709 -0.1403 3.1339 N.3 1 noname -0.0341 31 C24 6.1907 0.0979 1.2578 C.3 1 noname -0.0093 32 C25 15.7723 -0.0744 -1.0371 C.2 1 noname -0.0616 33 C26 8.2694 -0.9509 4.0172 C.2 1 noname 0.0490 34 C27 5.0414 -0.2463 2.0898 C.2 1 noname -0.0542 35 O5 8.4703 -0.5604 5.1875 O.2 1 noname -0.2529 36 O6 8.6554 -2.1893 3.6432 O.3 1 noname -0.1993 37 C28 3.7833 0.2564 1.7794 C.2 1 noname -0.0568 38 C29 5.2054 -1.0768 3.1923 C.2 1 noname -0.0568 39 C30 9.2896 -3.0483 4.5793 C.3 1 noname 0.0812 40 C31 2.6890 -0.0713 2.5715 C.2 1 noname -0.0604 41 C32 4.1111 -1.4046 3.9844 C.2 1 noname -0.0604 42 C33 9.6217 -4.3810 3.9050 C.3 1 noname 0.0708 43 C34 2.8530 -0.9018 3.6740 C.2 1 noname -0.0616 44 O7 10.4926 -4.1519 2.8071 O.3 1 noname -0.3791 45 C35 10.8007 -5.3887 2.1813 C.3 1 noname 0.0440 46 C36 11.7391 -5.1419 0.9983 C.3 1 noname -0.0416 47 H1 13.4977 3.6402 -3.7327 H 1 noname 0.1342 48 H2 13.1585 -0.5596 -4.0382 H 1 noname 0.0640 49 H3 13.1697 1.5573 -5.4242 H 1 noname 0.0549 50 H4 10.9081 -0.9267 -3.2922 H 1 noname 0.0431 51 H5 11.4962 3.9588 -5.5678 H 1 noname 0.0626 52 H6 8.4315 0.5641 -3.3318 H 1 noname 0.0625 53 H7 11.4372 2.2375 -1.1904 H 1 noname 0.0753 54 H8 8.9918 4.2101 -5.6513 H 1 noname 0.0622 55 H9 7.5008 2.5316 -4.5983 H 1 noname 0.0622 56 H10 11.2853 1.5601 1.1738 H 1 noname 0.1286 57 H11 12.5161 -0.7413 2.2249 H 1 noname 0.0339 58 H12 12.2763 -2.2596 1.1288 H 1 noname 0.0339 59 H13 9.7490 -1.9729 1.3955 H 1 noname 0.0317 60 H14 10.0835 -0.4652 2.4814 H 1 noname 0.0317 61 H15 8.4799 -0.4886 -0.1009 H 1 noname 0.0617 62 H16 14.5233 0.1627 2.1114 H 1 noname 0.0625 63 H17 12.7992 -1.6818 -1.3637 H 1 noname 0.0625 64 H18 8.8722 1.5028 1.8523 H 1 noname 0.2105 65 H19 7.3148 -1.6602 1.8923 H 1 noname 0.0500 66 H20 16.5140 0.8087 0.7809 H 1 noname 0.0622 67 H21 14.7899 -1.0358 -2.6942 H 1 noname 0.0622 68 H22 7.3980 0.7778 3.4544 H 1 noname 0.1338 69 H23 6.3251 1.1744 1.3629 H 1 noname 0.0333 70 H24 5.9906 -0.3332 0.2769 H 1 noname 0.0333 71 H25 16.6473 0.2095 -1.6219 H 1 noname 0.0622 72 H26 3.6547 0.9077 0.9149 H 1 noname 0.0625 73 H27 6.1920 -1.4711 3.4357 H 1 noname 0.0625 74 H28 10.2280 -2.5566 4.8358 H 1 noname 0.0597 75 H29 8.5444 -3.2373 5.3519 H 1 noname 0.0597 76 H30 1.7024 0.3230 2.3281 H 1 noname 0.0622 77 H31 4.2397 -2.0558 4.8489 H 1 noname 0.0622 78 H32 10.1949 -4.9827 4.6103 H 1 noname 0.0590 79 H33 8.7040 -4.7774 3.4704 H 1 noname 0.0590 80 H34 1.9949 -1.1588 4.2951 H 1 noname 0.0622 81 H35 11.3448 -5.9655 2.9292 H 1 noname 0.0563 82 H36 9.8539 -5.7602 1.7894 H 1 noname 0.0563 83 H37 12.0650 -6.0975 0.5875 H 1 noname 0.0254 84 H38 11.2132 -4.5762 0.2292 H 1 noname 0.0254 85 H39 12.6077 -4.5762 1.3354 H 1 noname 0.0254 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 6 4 1 6 5 7 1 7 5 6 1 8 6 8 1 9 7 9 1 10 7 10 1 11 8 11 1 12 8 9 2 13 9 12 1 14 10 13 1 15 10 14 2 16 11 15 2 17 12 16 2 18 13 17 2 19 13 18 1 20 14 19 1 21 15 16 1 22 18 20 1 23 18 21 1 24 18 19 1 25 20 22 1 26 21 23 1 27 22 24 2 28 22 25 1 29 23 26 1 30 23 27 1 31 24 28 1 32 25 29 2 33 27 30 1 34 27 31 1 35 28 32 2 36 29 32 1 37 30 33 1 38 31 34 1 39 33 35 2 40 33 36 1 41 34 37 2 42 34 38 1 43 36 39 1 44 37 40 1 45 38 41 2 46 39 42 1 47 40 43 2 48 41 43 1 49 42 44 1 50 44 45 1 51 45 46 1 52 4 47 1 53 5 48 1 54 6 49 1 55 7 50 1 56 11 51 1 57 12 52 1 58 14 53 1 59 15 54 1 60 16 55 1 61 19 56 1 62 20 57 1 63 20 58 1 64 21 59 1 65 21 60 1 66 23 61 1 67 24 62 1 68 25 63 1 69 26 64 1 70 27 65 1 71 28 66 1 72 29 67 1 73 30 68 1 74 31 69 1 75 31 70 1 76 32 71 1 77 37 72 1 78 38 73 1 79 39 74 1 80 39 75 1 81 40 76 1 82 41 77 1 83 42 78 1 84 42 79 1 85 43 80 1 86 45 81 1 87 45 82 1 88 46 83 1 89 46 84 1 90 46 85 1 @SUBSTRUCTURE 1 noname 1