@MOLECULE DB03405 85 87 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6549 -6.2957 -1.9990 O.2 1 noname -0.2846 2 C1 -1.6350 -6.2294 -3.2471 C.2 1 noname 0.1618 3 C2 -1.3154 -5.0508 -4.1489 C.3 1 noname 0.1253 4 C3 -1.9256 -7.3121 -4.2849 C.3 1 noname 0.0671 5 N1 -1.1281 -3.8797 -3.4260 N.2 1 noname -0.2136 6 C4 -2.4900 -5.1404 -5.1157 C.3 1 noname 0.0361 7 N2 -2.5347 -6.5851 -5.4126 N.3 1 noname -0.0550 8 C5 -0.5136 -2.9293 -4.0122 C.2 1 noname 0.0340 9 C6 -3.0431 -7.1418 -6.5203 C.2 1 noname 0.0572 10 O2 -0.3283 -2.9690 -5.3185 O.3 1 noname -0.2582 11 C7 -0.0254 -1.8203 -3.2538 C.3 1 noname 0.1188 12 O3 -3.5431 -8.2864 -6.4716 O.2 1 noname -0.2860 13 C8 -3.0131 -6.4115 -7.7842 C.3 1 noname 0.1286 14 N3 1.2343 -1.5462 -3.7718 N.2 1 noname -0.1752 15 C9 -0.9692 -0.6113 -3.2203 C.3 1 noname -0.0203 16 N4 -3.5871 -7.1785 -8.7705 N.2 1 noname -0.1746 17 C10 -3.7933 -5.1037 -7.6361 C.3 1 noname -0.0196 18 C11 2.1576 -0.9761 -3.1117 C.2 1 noname 0.0347 19 C12 -2.3047 -1.0240 -2.5983 C.3 1 noname -0.0446 20 C13 -2.9059 -7.5137 -9.7948 C.2 1 noname 0.0349 21 C14 -3.7619 -4.3383 -8.9606 C.3 1 noname -0.0446 22 O4 3.3299 -0.7700 -3.6783 O.3 1 noname -0.2128 23 O5 1.9447 -0.5925 -1.8667 O.3 1 noname -0.2266 24 C15 -3.2460 0.1817 -2.5648 C.3 1 noname -0.0627 25 C16 -2.0695 -1.5271 -1.1726 C.3 1 noname -0.0627 26 O6 -1.6497 -7.1245 -9.9085 O.3 1 noname -0.2128 27 O7 -3.4569 -8.2501 -10.7417 O.3 1 noname -0.2265 28 C17 -4.5421 -3.0306 -8.8126 C.3 1 noname -0.0627 29 C18 -2.3115 -4.0273 -9.3355 C.3 1 noname -0.0627 30 C19 3.9459 0.2094 -2.8561 C.3 1 noname 0.0822 31 C20 -1.1090 -7.6194 -11.1247 C.3 1 noname 0.0822 32 C21 5.2721 0.5205 -3.3990 C.2 1 noname -0.0434 33 C22 0.2804 -7.1888 -11.2503 C.2 1 noname -0.0434 34 C23 6.3854 -0.2968 -3.0114 C.2 1 noname -0.0497 35 C24 5.3954 1.6223 -4.3085 C.2 1 noname -0.0497 36 C25 1.0230 -7.5544 -12.3670 C.2 1 noname -0.0497 37 C26 0.8606 -6.4135 -10.2532 C.2 1 noname -0.0497 38 C27 7.6680 0.0001 -3.5670 C.2 1 noname -0.0585 39 C28 6.6843 1.9059 -4.8565 C.2 1 noname -0.0585 40 C29 2.3458 -7.1445 -12.4867 C.2 1 noname -0.0585 41 C30 2.1834 -6.0036 -10.3728 C.2 1 noname -0.0585 42 C31 7.8075 1.0967 -4.4809 C.2 1 noname -0.0611 43 C32 2.9260 -6.3691 -11.4896 C.2 1 noname -0.0611 44 H1 -0.3439 -4.9787 -4.6379 H 1 noname 0.0648 45 H2 -0.9759 -7.7163 -4.6352 H 1 noname 0.0518 46 H3 -2.6865 -7.9800 -3.8812 H 1 noname 0.0518 47 H4 -3.4044 -4.8802 -4.5825 H 1 noname 0.0462 48 H5 -2.2282 -4.6179 -6.0358 H 1 noname 0.0462 49 H6 -0.2872 -3.8833 -5.6082 H 1 noname 0.2196 50 H7 0.1182 -2.1316 -2.2191 H 1 noname 0.0642 51 H8 -1.9800 -6.2700 -8.1017 H 1 noname 0.0650 52 H9 -0.5218 0.1196 -2.5467 H 1 noname 0.0296 53 H10 -1.1752 -0.3431 -4.2565 H 1 noname 0.0296 54 H11 -4.8330 -5.3764 -7.4549 H 1 noname 0.0296 55 H12 -3.2544 -4.4964 -6.9089 H 1 noname 0.0296 56 H13 -2.7531 -1.8186 -3.1946 H 1 noname 0.0298 57 H14 -4.2168 -4.9464 -9.7425 H 1 noname 0.0298 58 H15 1.8487 -1.3656 -1.3057 H 1 noname 0.2220 59 H16 -3.4557 0.4503 -1.5295 H 1 noname 0.0233 60 H17 -2.7749 1.0245 -3.0706 H 1 noname 0.0233 61 H18 -4.1780 -0.0708 -3.0706 H 1 noname 0.0233 62 H19 -2.0687 -2.6171 -1.1675 H 1 noname 0.0233 63 H20 -1.1081 -1.1613 -0.8122 H 1 noname 0.0233 64 H21 -2.8643 -1.1613 -0.5225 H 1 noname 0.0233 65 H22 -3.3366 -9.1798 -10.5349 H 1 noname 0.2220 66 H23 -4.6764 -2.8054 -7.7546 H 1 noname 0.0233 67 H24 -3.9885 -2.2214 -9.2888 H 1 noname 0.0233 68 H25 -5.5171 -3.1333 -9.2888 H 1 noname 0.0233 69 H26 -1.7208 -3.9006 -8.4282 H 1 noname 0.0233 70 H27 -1.9035 -4.8500 -9.9227 H 1 noname 0.0233 71 H28 -2.2768 -3.1096 -9.9227 H 1 noname 0.0233 72 H29 3.3376 1.1097 -2.9435 H 1 noname 0.0624 73 H30 4.0928 -0.2566 -1.8818 H 1 noname 0.0624 74 H31 -1.1042 -8.7059 -11.0376 H 1 noname 0.0624 75 H32 -1.6700 -7.1394 -11.9265 H 1 noname 0.0624 76 H33 6.2598 -1.1232 -2.3118 H 1 noname 0.0626 77 H34 4.5306 2.2293 -4.5766 H 1 noname 0.0626 78 H35 0.5680 -8.1624 -13.1489 H 1 noname 0.0626 79 H36 0.2783 -6.1268 -9.3775 H 1 noname 0.0626 80 H37 8.5331 -0.6051 -3.2958 H 1 noname 0.0622 81 H38 6.8098 2.7329 -5.5554 H 1 noname 0.0622 82 H39 2.9281 -7.4311 -13.3624 H 1 noname 0.0622 83 H40 2.6384 -5.3955 -9.5909 H 1 noname 0.0622 84 H41 8.7889 1.3202 -4.8994 H 1 noname 0.0622 85 H42 3.9633 -6.0477 -11.5834 H 1 noname 0.0622 @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 5 8 2 8 6 7 1 9 7 9 1 10 8 10 1 11 8 11 1 12 9 12 2 13 9 13 1 14 11 14 1 15 11 15 1 16 13 16 1 17 13 17 1 18 14 18 2 19 15 19 1 20 16 20 2 21 17 21 1 22 18 22 1 23 18 23 1 24 19 24 1 25 19 25 1 26 20 26 1 27 20 27 1 28 21 28 1 29 21 29 1 30 22 30 1 31 26 31 1 32 30 32 1 33 31 33 1 34 32 34 2 35 32 35 1 36 33 36 2 37 33 37 1 38 34 38 1 39 35 39 2 40 36 40 1 41 37 41 2 42 38 42 2 43 39 42 1 44 40 43 2 45 41 43 1 46 3 44 1 47 4 45 1 48 4 46 1 49 6 47 1 50 6 48 1 51 10 49 1 52 11 50 1 53 13 51 1 54 15 52 1 55 15 53 1 56 17 54 1 57 17 55 1 58 19 56 1 59 21 57 1 60 23 58 1 61 24 59 1 62 24 60 1 63 24 61 1 64 25 62 1 65 25 63 1 66 25 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 31 74 1 77 31 75 1 78 34 76 1 79 35 77 1 80 36 78 1 81 37 79 1 82 38 80 1 83 39 81 1 84 40 82 1 85 41 83 1 86 42 84 1 87 43 85 1 @SUBSTRUCTURE 1 noname 1