@MOLECULE DB06410 74 76 1 SMALL USER_CHARGES @ATOM 1 O1 -5.5496 -0.7128 -6.2336 O.3 1 noname -0.3882 2 C1 -4.4125 0.0940 -5.9644 C.3 1 noname 0.0813 3 C2 -4.0314 -0.0336 -4.4692 C.2 1 noname -0.0501 4 C3 -4.7725 1.5806 -6.1826 C.3 1 noname 0.0038 5 C4 -5.1592 0.3193 -3.5952 C.2 1 noname -0.0448 6 C5 -2.8348 -0.4144 -4.0310 C.2 1 noname -0.0693 7 C6 -5.9766 2.0809 -5.3033 C.3 1 noname 0.0609 8 C7 -5.0660 -0.5692 -2.6109 C.2 1 noname -0.0538 9 C8 -6.0956 1.4360 -3.8545 C.3 1 noname -0.0012 10 O2 -5.9236 3.4953 -5.1888 O.3 1 noname -0.3925 11 C9 -5.6669 -0.9797 -1.4719 C.2 1 noname -0.0614 12 C10 -5.1618 -1.9583 -0.6912 C.2 1 noname -0.0647 13 C11 -5.9257 -2.4528 0.4548 C.3 1 noname -0.0143 14 C12 -3.8629 -2.6577 -0.8603 C.3 1 noname -0.0314 15 C13 -5.1901 -2.3624 1.8268 C.3 1 noname -0.0226 16 C14 -7.4157 -2.1511 0.6713 C.3 1 noname -0.0458 17 C15 -2.9850 -2.7647 0.4324 C.3 1 noname -0.0490 18 C16 -6.2834 -3.1184 2.6572 C.3 1 noname -0.0293 19 C17 -3.8527 -3.1741 1.6761 C.3 1 noname -0.0467 20 C18 -4.8526 -0.9005 2.2960 C.3 1 noname -0.0588 21 C19 -7.6639 -2.8055 2.0365 C.3 1 noname -0.0487 22 C20 -6.3770 -2.9684 4.1968 C.3 1 noname -0.0228 23 C21 -7.5341 -3.8201 4.7228 C.2 1 noname -0.0851 24 C22 -5.1534 -3.4058 4.7937 C.3 1 noname -0.0587 25 C23 -8.5403 -3.2448 5.3751 C.2 1 noname -0.0851 26 C24 -9.6218 -4.0409 5.8667 C.3 1 noname -0.0238 27 C25 -10.6377 -3.1408 6.5728 C.3 1 noname -0.0410 28 C26 -10.3007 -4.7568 4.6974 C.3 1 noname -0.0588 29 C27 -9.9588 -2.4248 7.7421 C.3 1 noname -0.0622 30 C28 -11.7948 -3.9925 7.0987 C.3 1 noname -0.0622 31 H1 -5.9457 -0.9939 -5.4055 H 1 noname 0.2109 32 H2 -3.6531 -0.2816 -6.6501 H 1 noname 0.0652 33 H3 -3.8999 2.1430 -5.8502 H 1 noname 0.0323 34 H4 -5.1037 1.6506 -7.2186 H 1 noname 0.0323 35 H5 -2.6307 -1.4700 -3.8515 H 1 noname 0.0541 36 H6 -2.0582 0.3290 -3.8515 H 1 noname 0.0541 37 H7 -6.8924 1.8645 -5.8535 H 1 noname 0.0604 38 H8 -4.1829 -1.1771 -2.8077 H 1 noname 0.0625 39 H9 -7.0828 0.9785 -3.7889 H 1 noname 0.0342 40 H10 -5.8020 2.2035 -3.1384 H 1 noname 0.0342 41 H11 -5.9144 3.7412 -4.2609 H 1 noname 0.2104 42 H12 -6.5986 -0.5013 -1.1700 H 1 noname 0.0622 43 H13 -5.9363 -3.4280 -0.0320 H 1 noname 0.0354 44 H14 -4.1366 -3.6764 -1.1349 H 1 noname 0.0312 45 H15 -3.3080 -2.0345 -1.5616 H 1 noname 0.0312 46 H16 -7.5376 -1.0732 0.7783 H 1 noname 0.0273 47 H17 -7.9903 -2.6926 -0.0802 H 1 noname 0.0273 48 H18 -2.2851 -3.5826 0.2614 H 1 noname 0.0270 49 H19 -2.6113 -1.7607 0.6337 H 1 noname 0.0270 50 H20 -5.9590 -4.1563 2.5819 H 1 noname 0.0314 51 H21 -3.2532 -2.9216 2.5507 H 1 noname 0.0272 52 H22 -4.1520 -4.2074 1.5003 H 1 noname 0.0272 53 H23 -4.8436 -0.8615 3.3853 H 1 noname 0.0236 54 H24 -3.8729 -0.6134 1.9141 H 1 noname 0.0236 55 H25 -5.6073 -0.2130 1.9141 H 1 noname 0.0236 56 H26 -8.1421 -2.0570 2.6684 H 1 noname 0.0270 57 H27 -8.1596 -3.7581 1.8498 H 1 noname 0.0270 58 H28 -6.4929 -1.9273 4.4982 H 1 noname 0.0346 59 H29 -7.6483 -4.8998 4.6271 H 1 noname 0.0575 60 H30 -5.2464 -3.3726 5.8792 H 1 noname 0.0236 61 H31 -4.9402 -4.4272 4.4784 H 1 noname 0.0236 62 H32 -4.3409 -2.7511 4.4784 H 1 noname 0.0236 63 H33 -8.4810 -2.1639 5.5019 H 1 noname 0.0575 64 H34 -9.1759 -4.7533 6.5608 H 1 noname 0.0345 65 H35 -11.0209 -2.4028 5.8680 H 1 noname 0.0303 66 H36 -10.2205 -5.8351 4.8356 H 1 noname 0.0236 67 H37 -11.3523 -4.4727 4.6586 H 1 noname 0.0236 68 H38 -9.8130 -4.4727 3.7649 H 1 noname 0.0236 69 H39 -9.5562 -3.1630 8.4357 H 1 noname 0.0233 70 H40 -9.1487 -1.8007 7.3650 H 1 noname 0.0233 71 H41 -10.6880 -1.8007 8.2588 H 1 noname 0.0233 72 H42 -11.7851 -3.9853 8.1887 H 1 noname 0.0233 73 H43 -12.7394 -3.5827 6.7411 H 1 noname 0.0233 74 H44 -11.6843 -5.0162 6.7411 H 1 noname 0.0233 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 7 10 1 10 7 9 1 11 8 11 1 12 11 12 2 13 12 13 1 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 1 18 15 18 1 19 15 19 1 20 15 20 1 21 16 21 1 22 17 19 1 23 18 22 1 24 18 21 1 25 22 23 1 26 22 24 1 27 23 25 2 28 25 26 1 29 26 27 1 30 26 28 1 31 27 29 1 32 27 30 1 33 1 31 1 34 2 32 1 35 4 33 1 36 4 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 8 38 1 41 9 39 1 42 9 40 1 43 10 41 1 44 11 42 1 45 13 43 1 46 14 44 1 47 14 45 1 48 16 46 1 49 16 47 1 50 17 48 1 51 17 49 1 52 18 50 1 53 19 51 1 54 19 52 1 55 20 53 1 56 20 54 1 57 20 55 1 58 21 56 1 59 21 57 1 60 22 58 1 61 23 59 1 62 24 60 1 63 24 61 1 64 24 62 1 65 25 63 1 66 26 64 1 67 27 65 1 68 28 66 1 69 28 67 1 70 28 68 1 71 29 69 1 72 29 70 1 73 29 71 1 74 30 72 1 75 30 73 1 76 30 74 1 @SUBSTRUCTURE 1 noname 1