@MOLECULE DB03712 78 81 1 SMALL USER_CHARGES @ATOM 1 O1 0.3457 8.4578 3.1880 O.2 1 noname -0.2864 2 C1 1.0990 7.8408 2.4042 C.2 1 noname 0.0557 3 N1 2.0265 6.7690 2.8817 N.3 1 noname -0.0590 4 C2 1.1228 8.1454 0.8816 C.3 1 noname 0.1260 5 C3 1.7087 5.3672 2.4776 C.3 1 noname 0.0062 6 C4 3.4403 7.1854 2.7696 C.3 1 noname 0.0309 7 N2 2.4257 8.2592 0.4573 N.2 1 noname -0.2134 8 C5 0.4231 7.0186 0.0960 C.3 1 noname -0.0219 9 C6 1.9256 4.9365 1.0097 C.3 1 noname -0.0398 10 C7 4.3767 6.4319 3.6073 C.2 1 noname -0.0470 11 C8 2.8329 9.3482 -0.0661 C.2 1 noname 0.0342 12 C9 1.2726 5.7436 -0.1592 C.3 1 noname -0.0495 13 C10 4.2214 6.3876 5.0342 C.2 1 noname -0.0485 14 C11 5.3446 5.6846 2.8968 C.2 1 noname -0.0485 15 O2 2.0036 10.3664 -0.2006 O.3 1 noname -0.2581 16 C12 4.1879 9.4666 -0.5075 C.3 1 noname 0.1202 17 C13 5.0651 5.4924 5.7515 C.2 1 noname -0.0450 18 C14 6.1771 4.8012 3.6381 C.2 1 noname -0.0450 19 N3 4.2090 9.7363 -1.8556 N.2 1 noname -0.2244 20 C15 4.8738 10.6046 0.2511 C.3 1 noname 0.0026 21 C16 6.0612 4.6815 5.0772 C.2 1 noname -0.0401 22 C17 4.2429 8.7789 -2.6968 C.2 1 noname 0.0192 23 C18 6.2573 10.7255 -0.1995 C.2 1 noname -0.0339 24 C19 6.9678 3.7955 5.8273 C.2 1 noname -0.0409 25 O3 4.2578 7.5286 -2.2736 O.3 1 noname -0.2659 26 C20 4.2648 9.0594 -4.0989 C.3 1 noname -0.0002 27 C21 7.0849 11.6974 0.3504 C.2 1 noname 0.0009 28 C22 6.7468 9.8685 -1.1783 C.2 1 noname -0.0286 29 C23 7.9955 3.0073 5.1640 C.2 1 noname -0.0477 30 C24 6.9000 3.6932 7.2770 C.2 1 noname -0.0477 31 C25 8.4020 11.8125 -0.0785 C.2 1 noname 0.0057 32 C26 8.0639 9.9836 -1.6073 C.2 1 noname -0.0336 33 C27 8.9120 2.1870 5.8814 C.2 1 noname -0.0576 34 C28 7.7993 2.8835 8.0280 C.2 1 noname -0.0576 35 C29 8.8915 10.9556 -1.0574 C.2 1 noname 0.0043 36 C30 9.2297 12.7845 0.4714 C.2 1 noname 0.0857 37 C31 8.7883 2.1540 7.3037 C.2 1 noname -0.0607 38 C32 10.2750 11.0764 -1.5080 C.3 1 noname 0.0594 39 O4 8.7430 13.8595 0.8835 O.2 1 noname -0.2594 40 O5 10.5591 12.5674 0.5603 O.3 1 noname -0.2189 41 C33 10.3411 12.0046 -2.6330 C.2 1 noname 0.1371 42 O6 11.0364 13.0400 -2.5490 O.2 1 noname -0.2544 43 O7 9.6513 11.7447 -3.7640 O.3 1 noname -0.2177 44 H1 0.6940 9.1205 0.6502 H 1 noname 0.0649 45 H2 2.4026 4.7628 3.0618 H 1 noname 0.0435 46 H3 0.6354 5.2827 2.6482 H 1 noname 0.0435 47 H4 3.7321 6.9685 1.7421 H 1 noname 0.0486 48 H5 3.4778 8.2090 3.1423 H 1 noname 0.0486 49 H6 -0.4032 6.6973 0.7301 H 1 noname 0.0293 50 H7 0.2223 7.4383 -0.8897 H 1 noname 0.0293 51 H8 2.9988 5.0488 0.8558 H 1 noname 0.0280 52 H9 1.4672 3.9492 0.9522 H 1 noname 0.0280 53 H10 0.5661 5.0436 -0.6052 H 1 noname 0.0268 54 H11 2.1207 6.1063 -0.7399 H 1 noname 0.0268 55 H12 3.4915 7.0093 5.5526 H 1 noname 0.0626 56 H13 5.4454 5.7859 1.8162 H 1 noname 0.0626 57 H14 1.7444 10.6847 0.6672 H 1 noname 0.2196 58 H15 4.6749 8.4978 -0.3961 H 1 noname 0.0645 59 H16 4.9465 5.4269 6.8331 H 1 noname 0.0629 60 H17 6.9137 4.2080 3.0962 H 1 noname 0.0629 61 H18 4.3828 11.5344 -0.0359 H 1 noname 0.0342 62 H19 4.9246 10.3166 1.3012 H 1 noname 0.0342 63 H20 4.2579 7.5157 -1.3137 H 1 noname 0.2195 64 H21 4.2735 8.1230 -4.6567 H 1 noname 0.0317 65 H22 3.3789 9.6345 -4.3682 H 1 noname 0.0317 66 H23 5.1587 9.6345 -4.3404 H 1 noname 0.0317 67 H24 6.7010 12.3694 1.1180 H 1 noname 0.0634 68 H25 6.0977 9.1063 -1.6095 H 1 noname 0.0625 69 H26 8.0829 3.0327 4.0778 H 1 noname 0.0629 70 H27 6.1399 4.2492 7.8259 H 1 noname 0.0629 71 H28 8.4477 9.3116 -2.3749 H 1 noname 0.0626 72 H29 9.6767 1.6082 5.3633 H 1 noname 0.0622 73 H30 7.7334 2.8243 9.1144 H 1 noname 0.0622 74 H31 9.4880 1.5375 7.8680 H 1 noname 0.0622 75 H32 10.8334 11.5325 -0.6905 H 1 noname 0.0422 76 H33 10.5683 10.0984 -1.8894 H 1 noname 0.0422 77 H34 10.8154 12.5256 1.4845 H 1 noname 0.2216 78 H35 9.5785 10.7949 -3.8833 H 1 noname 0.2213 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 11 16 1 17 13 17 1 18 14 18 2 19 16 19 1 20 16 20 1 21 17 21 2 22 18 21 1 23 19 22 2 24 20 23 1 25 21 24 1 26 22 25 1 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 2 31 24 30 1 32 27 31 1 33 28 32 2 34 29 33 1 35 30 34 2 36 31 35 2 37 31 36 1 38 32 35 1 39 33 37 2 40 34 37 1 41 35 38 1 42 36 39 2 43 36 40 1 44 38 41 1 45 41 42 2 46 41 43 1 47 4 44 1 48 5 45 1 49 5 46 1 50 6 47 1 51 6 48 1 52 8 49 1 53 8 50 1 54 9 51 1 55 9 52 1 56 12 53 1 57 12 54 1 58 13 55 1 59 14 56 1 60 15 57 1 61 16 58 1 62 17 59 1 63 18 60 1 64 20 61 1 65 20 62 1 66 25 63 1 67 26 64 1 68 26 65 1 69 26 66 1 70 27 67 1 71 28 68 1 72 29 69 1 73 30 70 1 74 32 71 1 75 33 72 1 76 34 73 1 77 37 74 1 78 38 75 1 79 38 76 1 80 40 77 1 81 43 78 1 @SUBSTRUCTURE 1 noname 1