@MOLECULE 245531 69 74 1 SMALL USER_CHARGES @ATOM 1 O1 2.5302 6.3384 5.6858 O.2 1 noname -0.2509 2 C1 1.7320 5.3809 5.7784 C.2 1 noname 0.1307 3 N1 2.0003 4.1139 5.3838 N.3 1 noname -0.1035 4 N2 0.4841 5.4680 6.2854 N.3 1 noname -0.1054 5 C2 0.8897 3.3761 5.6513 C.2 1 noname 0.0297 6 C3 3.2265 3.6266 4.7845 C.3 1 noname 0.0470 7 C4 -0.0558 4.2475 6.1955 C.2 1 noname 0.0326 8 C5 -0.1318 6.6233 6.8089 C.3 1 noname 0.0008 9 C6 0.5810 1.9981 5.5446 C.2 1 noname 0.0154 10 C7 3.2396 3.6586 3.2232 C.3 1 noname 0.0632 11 C8 4.5985 4.1564 5.3228 C.3 1 noname -0.0322 12 C9 -1.3525 3.8251 6.5632 C.2 1 noname 0.0271 13 C10 -0.7603 1.5811 5.8607 C.2 1 noname 0.0415 14 C11 1.5686 1.0164 5.3358 C.2 1 noname -0.0108 15 O2 4.3898 2.9197 2.7171 O.3 1 noname -0.3796 16 C12 5.8325 3.4541 4.6812 C.3 1 noname -0.0280 17 N3 -1.6451 2.5085 6.3477 N.2 1 noname -0.2397 18 C13 -1.1696 0.2234 5.7834 C.2 1 noname -0.0078 19 C14 1.2671 -0.3682 5.5335 C.2 1 noname -0.0326 20 C15 5.6801 3.4521 3.1319 C.3 1 noname 0.0468 21 C16 -0.1270 -0.7323 5.6258 C.2 1 noname -0.0274 22 C17 2.3644 -1.2992 5.8286 C.2 1 noname -0.0208 23 C18 2.1165 -2.6592 6.2130 C.2 1 noname 0.0165 24 C19 3.7403 -0.8606 5.8892 C.2 1 noname -0.0199 25 N4 3.1649 -3.4483 6.5947 N.2 1 noname -0.2232 26 C20 4.8232 -1.6614 6.2950 C.2 1 noname 0.0074 27 C21 4.4634 -2.9973 6.6233 C.2 1 noname 0.0575 28 O3 5.4390 -3.8775 6.9772 O.3 1 noname -0.2422 29 C22 5.8865 -4.5786 5.8109 C.3 1 noname 0.0563 30 C23 7.0367 -5.4745 6.2169 C.3 1 noname -0.0161 31 C24 7.4757 -6.3062 5.0053 C.3 1 noname 0.0004 32 N5 8.6000 -7.2033 5.3375 N.3 1 noname -0.3031 33 C25 9.0551 -7.8617 4.1148 C.3 1 noname -0.0017 34 C26 8.2165 -8.3841 6.1446 C.3 1 noname -0.0017 35 C27 10.0044 -8.9294 4.6993 C.3 1 noname -0.0392 36 C28 9.3838 -9.3531 6.0291 C.3 1 noname -0.0392 37 H1 3.0748 2.6257 5.1887 H 1 noname 0.0500 38 H2 -0.1109 6.5842 7.8981 H 1 noname 0.0404 39 H3 0.4051 7.5080 6.4668 H 1 noname 0.0404 40 H4 -1.1656 6.6706 6.4668 H 1 noname 0.0404 41 H5 2.3654 3.1112 2.8707 H 1 noname 0.0583 42 H6 3.3983 4.6910 2.9118 H 1 noname 0.0583 43 H7 4.6586 5.2006 5.0158 H 1 noname 0.0284 44 H8 4.6264 3.8970 6.3811 H 1 noname 0.0284 45 H9 -2.0992 4.4901 6.9970 H 1 noname 0.0857 46 H10 2.5648 1.3278 5.0217 H 1 noname 0.0636 47 H11 6.7010 4.0714 4.9110 H 1 noname 0.0290 48 H12 5.8039 2.4126 5.0015 H 1 noname 0.0290 49 H13 -2.2186 -0.0670 5.8415 H 1 noname 0.0645 50 H14 6.4160 2.7550 2.7313 H 1 noname 0.0566 51 H15 5.6771 4.4909 2.8017 H 1 noname 0.0566 52 H16 -0.4071 -1.7844 5.5736 H 1 noname 0.0629 53 H17 1.1190 -3.0986 6.2150 H 1 noname 0.0846 54 H18 3.9825 0.1632 5.6041 H 1 noname 0.0631 55 H19 5.8438 -1.2827 6.3498 H 1 noname 0.0667 56 H20 5.0569 -5.2146 5.5021 H 1 noname 0.0573 57 H21 6.2742 -3.8200 5.1309 H 1 noname 0.0573 58 H22 7.8682 -4.8179 6.4731 H 1 noname 0.0303 59 H23 6.6435 -6.1705 6.9578 H 1 noname 0.0303 60 H24 6.6431 -6.9619 4.7504 H 1 noname 0.0431 61 H25 7.8665 -5.6085 4.2646 H 1 noname 0.0431 62 H26 8.1946 -8.3530 3.6605 H 1 noname 0.0430 63 H27 9.6345 -7.1377 3.5420 H 1 noname 0.0430 64 H28 8.1508 -8.0572 7.1824 H 1 noname 0.0430 65 H29 7.3519 -8.8380 5.6604 H 1 noname 0.0430 66 H30 9.9785 -9.7949 4.0372 H 1 noname 0.0280 67 H31 10.9537 -8.4427 4.9232 H 1 noname 0.0280 68 H32 10.0930 -9.1331 6.8270 H 1 noname 0.0280 69 H33 8.9837 -10.3609 5.9180 H 1 noname 0.0280 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 1 14 9 14 2 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 2 19 13 17 1 20 14 19 1 21 15 20 1 22 16 20 1 23 18 21 1 24 19 22 1 25 19 21 2 26 22 23 2 27 22 24 1 28 23 25 1 29 24 26 2 30 25 27 2 31 26 27 1 32 27 28 1 33 28 29 1 34 29 30 1 35 30 31 1 36 31 32 1 37 32 33 1 38 32 34 1 39 33 35 1 40 34 36 1 41 35 36 1 42 6 37 1 43 8 38 1 44 8 39 1 45 8 40 1 46 10 41 1 47 10 42 1 48 11 43 1 49 11 44 1 50 12 45 1 51 14 46 1 52 16 47 1 53 16 48 1 54 18 49 1 55 20 50 1 56 20 51 1 57 21 52 1 58 23 53 1 59 24 54 1 60 26 55 1 61 29 56 1 62 29 57 1 63 30 58 1 64 30 59 1 65 31 60 1 66 31 61 1 67 33 62 1 68 33 63 1 69 34 64 1 70 34 65 1 71 35 66 1 72 35 67 1 73 36 68 1 74 36 69 1 @SUBSTRUCTURE 1 noname 1