@MOLECULE DB04255 89 92 1 SMALL USER_CHARGES @ATOM 1 O1 0.9480 3.3265 1.4602 O.3 1 noname -0.3621 2 C1 2.2059 3.9846 1.4912 C.3 1 noname 0.1500 3 C2 -0.0703 4.2330 1.8574 C.3 1 noname 0.0729 4 C3 2.4698 4.4461 2.8187 C.2 1 noname 0.0371 5 C4 3.3031 3.0079 1.0633 C.3 1 noname 0.1169 6 C5 -1.3637 3.5564 1.8255 C.2 1 noname -0.0436 7 O2 1.6475 5.3027 3.3954 O.3 1 noname -0.2564 8 N1 3.4994 4.0303 3.4454 N.2 1 noname -0.2122 9 O3 4.5611 3.6660 1.0943 O.3 1 noname -0.3870 10 C6 3.0208 2.5141 -0.3570 C.3 1 noname 0.1169 11 C7 -1.8380 3.0195 0.6343 C.2 1 noname -0.0498 12 C8 -2.1208 3.4492 2.9863 C.2 1 noname -0.0498 13 C9 3.7719 4.5069 4.8164 C.3 1 noname 0.1040 14 O4 2.9983 3.6203 -1.2470 O.3 1 noname -0.3870 15 C10 4.1180 1.5374 -0.7849 C.3 1 noname 0.1500 16 C11 -3.0693 2.3753 0.6039 C.2 1 noname -0.0586 17 C12 -3.3521 2.8050 2.9559 C.2 1 noname -0.0586 18 C13 3.8238 3.4712 5.8418 C.2 1 noname -0.0374 19 C14 5.1154 5.2423 5.0218 C.3 1 noname 0.0847 20 O5 3.8559 1.0791 -2.1031 O.3 1 noname -0.3621 21 C15 5.3848 2.2001 -0.7537 C.2 1 noname 0.0375 22 C16 -3.8264 2.2681 1.7647 C.2 1 noname -0.0611 23 C17 5.0755 3.4380 6.5006 C.2 1 noname -0.0411 24 C18 2.7565 2.6123 6.2456 C.2 1 noname -0.0476 25 O6 5.8354 5.4471 3.8147 O.3 1 noname -0.3901 26 C19 6.0126 4.4132 5.9708 C.3 1 noname 0.0011 27 C20 2.5980 0.4210 -2.1342 C.3 1 noname 0.0729 28 O7 6.4809 1.5447 -1.0872 O.3 1 noname -0.2563 29 N2 5.4555 3.4241 -0.4037 N.2 1 noname -0.2113 30 C21 5.3342 2.5518 7.5905 C.2 1 noname -0.0528 31 C22 2.9789 1.7696 7.3704 C.2 1 noname -0.0579 32 C23 2.3286 -0.0502 -3.4895 C.2 1 noname -0.0436 33 C24 6.6735 4.0613 -0.3736 C.3 1 noname 0.1185 34 C25 4.2529 1.7452 8.0342 C.2 1 noname -0.0593 35 C26 3.1945 -0.9522 -4.0967 C.2 1 noname -0.0498 36 C27 1.2062 0.4032 -4.1727 C.2 1 noname -0.0498 37 C28 6.9559 4.5551 1.0467 C.2 1 noname 0.0291 38 C29 6.6509 5.1753 -1.2699 C.3 1 noname -0.0166 39 C30 2.9380 -1.4008 -5.3871 C.2 1 noname -0.0586 40 C31 0.9497 -0.0454 -5.4631 C.2 1 noname -0.0586 41 O8 7.5907 3.7759 1.9024 O.3 1 noname -0.2590 42 N3 6.5779 5.7193 1.4038 N.2 1 noname -0.2249 43 C32 6.3686 4.6815 -2.6902 C.3 1 noname -0.0603 44 C33 8.0063 5.8844 -1.2365 C.3 1 noname -0.0603 45 C34 1.8156 -0.9474 -6.0702 C.2 1 noname -0.0611 46 C35 6.8317 6.1631 2.6803 C.3 1 noname 0.0303 47 H1 2.1291 4.8585 0.8443 H 1 noname 0.0722 48 H2 0.1356 4.4880 2.8969 H 1 noname 0.0618 49 H3 -0.0960 5.0155 1.0990 H 1 noname 0.0618 50 H4 3.3917 2.1771 1.7634 H 1 noname 0.0661 51 H5 1.7220 5.2252 4.3493 H 1 noname 0.2196 52 H6 4.8270 3.8051 2.0062 H 1 noname 0.2107 53 H7 2.0326 2.0602 -0.4316 H 1 noname 0.0661 54 H8 -1.2443 3.1035 -0.2760 H 1 noname 0.0626 55 H9 -1.7489 3.8702 3.9203 H 1 noname 0.0626 56 H10 2.8803 5.1239 4.9277 H 1 noname 0.0630 57 H11 2.9818 4.4368 -0.7424 H 1 noname 0.2107 58 H12 4.1869 0.6577 -0.1451 H 1 noname 0.0722 59 H13 -3.4412 1.9542 -0.3301 H 1 noname 0.0622 60 H14 -3.9458 2.7209 3.8661 H 1 noname 0.0622 61 H15 4.9115 6.2558 5.3673 H 1 noname 0.0629 62 H16 -4.7920 1.7629 1.7409 H 1 noname 0.0622 63 H17 1.8052 2.6004 5.7137 H 1 noname 0.0626 64 H18 6.0645 4.5976 3.4306 H 1 noname 0.2105 65 H19 6.7511 3.8691 5.3821 H 1 noname 0.0343 66 H20 6.3334 5.0417 6.8015 H 1 noname 0.0343 67 H21 2.6978 -0.4595 -1.4995 H 1 noname 0.0618 68 H22 1.8504 1.1791 -1.9008 H 1 noname 0.0618 69 H23 6.9429 1.2684 -0.2923 H 1 noname 0.2196 70 H24 6.3146 2.4935 8.0632 H 1 noname 0.0625 71 H25 2.1661 1.1369 7.7268 H 1 noname 0.0622 72 H26 7.3936 3.3320 -0.7448 H 1 noname 0.0644 73 H27 4.4030 1.0974 8.8978 H 1 noname 0.0622 74 H28 4.0747 -1.3077 -3.5610 H 1 noname 0.0626 75 H29 0.5272 1.1105 -3.6965 H 1 noname 0.0626 76 H30 5.8546 5.8286 -0.9133 H 1 noname 0.0324 77 H31 3.6170 -2.1081 -5.8632 H 1 noname 0.0622 78 H32 0.0695 0.3101 -5.9988 H 1 noname 0.0622 79 H33 7.3741 4.0419 2.7990 H 1 noname 0.2196 80 H34 6.3662 3.5916 -2.7022 H 1 noname 0.0234 81 H35 5.3963 5.0506 -3.0167 H 1 noname 0.0234 82 H36 7.1421 5.0506 -3.3637 H 1 noname 0.0234 83 H37 8.3083 6.0424 -0.2011 H 1 noname 0.0234 84 H38 8.7507 5.2694 -1.7423 H 1 noname 0.0234 85 H39 7.9256 6.8466 -1.7423 H 1 noname 0.0234 86 H40 1.6144 -1.2992 -7.0821 H 1 noname 0.0622 87 H41 6.9634 5.3077 3.3429 H 1 noname 0.0478 88 H42 7.7393 6.7667 2.6814 H 1 noname 0.0478 89 H43 5.9935 6.7667 3.0284 H 1 noname 0.0478 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 12 1 12 13 8 1 13 10 14 1 14 10 15 1 15 11 16 1 16 12 17 2 17 13 18 1 18 13 19 1 19 15 20 1 20 15 21 1 21 16 22 2 22 17 22 1 23 18 23 2 24 18 24 1 25 19 25 1 26 19 26 1 27 20 27 1 28 21 28 1 29 21 29 2 30 23 30 1 31 23 26 1 32 24 31 2 33 27 32 1 34 33 29 1 35 30 34 2 36 31 34 1 37 32 35 2 38 32 36 1 39 33 37 1 40 33 38 1 41 35 39 1 42 36 40 2 43 37 41 1 44 37 42 2 45 38 43 1 46 38 44 1 47 39 45 2 48 40 45 1 49 42 46 1 50 2 47 1 51 3 48 1 52 3 49 1 53 5 50 1 54 7 51 1 55 9 52 1 56 10 53 1 57 11 54 1 58 12 55 1 59 13 56 1 60 14 57 1 61 15 58 1 62 16 59 1 63 17 60 1 64 19 61 1 65 22 62 1 66 24 63 1 67 25 64 1 68 26 65 1 69 26 66 1 70 27 67 1 71 27 68 1 72 28 69 1 73 30 70 1 74 31 71 1 75 33 72 1 76 34 73 1 77 35 74 1 78 36 75 1 79 38 76 1 80 39 77 1 81 40 78 1 82 41 79 1 83 43 80 1 84 43 81 1 85 43 82 1 86 44 83 1 87 44 84 1 88 44 85 1 89 45 86 1 90 46 87 1 91 46 88 1 92 46 89 1 @SUBSTRUCTURE 1 noname 1