@MOLECULE 174666 72 77 1 SMALL USER_CHARGES @ATOM 1 O1 4.8368 3.4897 -0.9514 O.3 1 noname -0.3707 2 C1 3.8277 3.4545 0.1132 C.3 1 noname 0.0958 3 C2 4.6472 2.7947 -2.2232 C.3 1 noname 0.0608 4 C3 4.4808 3.8042 1.3964 C.2 1 noname -0.0418 5 C4 2.9966 2.1216 0.1719 C.3 1 noname 0.0367 6 C5 3.5741 1.6694 -2.2099 C.3 1 noname 0.0297 7 C6 3.9722 4.9514 2.0937 C.2 1 noname -0.0486 8 C7 5.6048 3.0578 1.9208 C.2 1 noname -0.0486 9 N1 3.4554 1.2086 -0.8501 N.3 1 noname -0.0543 10 C8 4.5697 5.3581 3.3305 C.2 1 noname -0.0583 11 C9 6.2110 3.4562 3.1524 C.2 1 noname -0.0583 12 C10 3.8501 -0.0658 -0.5455 C.2 1 noname 0.0952 13 C11 5.6767 4.5998 3.8339 C.2 1 noname -0.0610 14 N2 4.9912 -0.5921 -1.0749 N.2 1 noname -0.2302 15 N3 3.0930 -0.8431 0.2586 N.2 1 noname -0.2368 16 C12 5.3979 -1.8633 -0.7891 C.2 1 noname 0.0513 17 C13 3.3818 -2.1412 0.5559 C.2 1 noname 0.0566 18 N4 6.5745 -2.3423 -1.3167 N.2 1 noname -0.2040 19 C14 4.6009 -2.6923 0.0534 C.2 1 noname -0.0115 20 N5 2.3824 -2.8276 1.2300 N.3 1 noname -0.0852 21 C15 7.0312 -3.6130 -1.0607 C.2 1 noname 0.0301 22 C16 5.0535 -4.0146 0.3150 C.2 1 noname -0.0135 23 C17 2.4413 -3.0325 2.6733 C.3 1 noname 0.0365 24 C18 1.2337 -3.2379 0.4443 C.3 1 noname 0.0284 25 C19 8.2327 -4.0422 -1.6123 C.2 1 noname -0.0382 26 C20 6.2817 -4.4847 -0.2374 C.2 1 noname -0.0099 27 C21 1.0394 -2.8502 3.3519 C.3 1 noname 0.0625 28 C22 3.4375 -2.0473 3.2881 C.3 1 noname -0.0469 29 C23 -0.0531 -2.5907 1.0417 C.3 1 noname 0.0599 30 C24 9.2471 -3.1266 -1.8665 C.2 1 noname -0.0113 31 C25 8.4197 -5.3871 -1.9096 C.2 1 noname -0.0221 32 O2 0.0321 -2.2738 2.4731 O.3 1 noname -0.3783 33 C26 10.4486 -3.5558 -2.4181 C.2 1 noname -0.0052 34 C27 9.6212 -5.8163 -2.4612 C.2 1 noname -0.0188 35 C28 10.6357 -4.9007 -2.7155 C.2 1 noname 0.0214 36 C29 11.5141 -2.5941 -2.6852 C.3 1 noname 0.0708 37 O3 11.8026 -5.3176 -3.2512 O.3 1 noname -0.2736 38 O4 12.6712 -2.9516 -1.9438 O.3 1 noname -0.3914 39 C30 11.7203 -5.2604 -4.6677 C.3 1 noname 0.0423 40 H1 3.1261 4.2551 -0.1210 H 1 noname 0.0668 41 H2 4.2835 3.5674 -2.9005 H 1 noname 0.0580 42 H3 5.6061 2.3120 -2.4117 H 1 noname 0.0580 43 H4 3.2173 1.6260 1.1174 H 1 noname 0.0466 44 H5 1.9653 2.3533 -0.0943 H 1 noname 0.0466 45 H6 2.6093 2.1090 -2.4631 H 1 noname 0.0459 46 H7 3.9541 0.8228 -2.7816 H 1 noname 0.0459 47 H8 3.1327 5.5133 1.6843 H 1 noname 0.0626 48 H9 5.9962 2.1924 1.3862 H 1 noname 0.0626 49 H10 4.1914 6.2232 3.8750 H 1 noname 0.0622 50 H11 7.0571 2.9034 3.5606 H 1 noname 0.0622 51 H12 6.1319 4.9061 4.7757 H 1 noname 0.0622 52 H13 4.4543 -4.6731 0.9438 H 1 noname 0.0632 53 H14 2.7889 -4.0595 2.7855 H 1 noname 0.0492 54 H15 1.3931 -2.8182 -0.5490 H 1 noname 0.0459 55 H16 1.1604 -4.3176 0.5743 H 1 noname 0.0459 56 H17 6.6415 -5.4932 -0.0339 H 1 noname 0.0645 57 H18 0.6602 -3.8457 3.5828 H 1 noname 0.0582 58 H19 1.1585 -2.1143 4.1472 H 1 noname 0.0582 59 H20 3.3804 -2.1037 4.3751 H 1 noname 0.0247 60 H21 4.4466 -2.3010 2.9635 H 1 noname 0.0247 61 H22 3.1950 -1.0354 2.9635 H 1 noname 0.0247 62 H23 -0.1753 -1.6232 0.5547 H 1 noname 0.0580 63 H24 -0.8433 -3.3385 0.9741 H 1 noname 0.0580 64 H25 9.1004 -2.0720 -1.6333 H 1 noname 0.0634 65 H26 7.6242 -6.1051 -1.7103 H 1 noname 0.0630 66 H27 9.7679 -6.8709 -2.6944 H 1 noname 0.0650 67 H28 11.7824 -2.6925 -3.7370 H 1 noname 0.0615 68 H29 11.1859 -1.6310 -2.2942 H 1 noname 0.0615 69 H30 12.4805 -2.8927 -1.0047 H 1 noname 0.2105 70 H31 11.6968 -6.2727 -5.0714 H 1 noname 0.0535 71 H32 10.8120 -4.7324 -4.9578 H 1 noname 0.0535 72 H33 12.5889 -4.7324 -5.0611 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 9 1 10 7 10 1 11 8 11 2 12 9 12 1 13 10 13 2 14 11 13 1 15 12 14 2 16 12 15 1 17 14 16 1 18 15 17 2 19 16 18 2 20 16 19 1 21 17 20 1 22 17 19 1 23 18 21 1 24 19 22 2 25 23 20 1 26 20 24 1 27 21 25 1 28 21 26 2 29 22 26 1 30 23 27 1 31 23 28 1 32 24 29 1 33 25 30 2 34 25 31 1 35 27 32 1 36 29 32 1 37 30 33 1 38 31 34 2 39 33 35 2 40 33 36 1 41 34 35 1 42 35 37 1 43 36 38 1 44 37 39 1 45 2 40 1 46 3 41 1 47 3 42 1 48 5 43 1 49 5 44 1 50 6 45 1 51 6 46 1 52 7 47 1 53 8 48 1 54 10 49 1 55 11 50 1 56 13 51 1 57 22 52 1 58 23 53 1 59 24 54 1 60 24 55 1 61 26 56 1 62 27 57 1 63 27 58 1 64 28 59 1 65 28 60 1 66 28 61 1 67 29 62 1 68 29 63 1 69 30 64 1 70 31 65 1 71 34 66 1 72 36 67 1 73 36 68 1 74 38 69 1 75 39 70 1 76 39 71 1 77 39 72 1 @SUBSTRUCTURE 1 noname 1