@MOLECULE DB04391 91 93 1 SMALL USER_CHARGES @ATOM 1 S1 -3.1393 -0.1065 -2.6844 S 1 noname 0.0200 2 O1 -3.9555 1.2127 -2.3355 O.2 1 noname -0.1289 3 O2 -4.0508 -1.3808 -2.4140 O.2 1 noname -0.1289 4 O3 -1.7572 -0.1866 -1.7152 O.3 1 noname -0.1050 5 O4 -2.6849 -0.0739 -4.3119 O.3 1 noname -0.1168 6 C1 -0.6264 0.2268 -2.4681 C.3 1 noname 0.0847 7 C2 -0.8353 1.6974 -2.9576 C.3 1 noname -0.0083 8 C3 0.6868 -0.0017 -1.6160 C.3 1 noname -0.0244 9 C4 -0.4442 2.8376 -1.9329 C.3 1 noname 0.0234 10 C5 1.3965 1.2490 -1.0050 C.3 1 noname -0.0463 11 N1 0.2932 3.9996 -2.4942 N.3 1 noname -0.0517 12 C6 0.3839 2.3952 -0.6927 C.3 1 noname -0.0231 13 C7 0.5758 4.2919 -3.7711 C.2 1 noname 0.0587 14 C8 0.6289 4.7421 -1.2694 C.3 1 noname 0.0817 15 C9 1.0315 3.7057 -0.2150 C.3 1 noname -0.0249 16 O5 1.6114 4.9336 -4.0508 O.2 1 noname -0.2856 17 C10 -0.3258 3.8610 -4.8354 C.3 1 noname 0.1286 18 C11 1.8190 5.6951 -1.4459 C.2 1 noname 0.0264 19 N2 0.1691 4.2732 -6.0503 N.2 1 noname -0.2117 20 C12 -1.7087 4.4765 -4.6127 C.3 1 noname -0.0133 21 O6 1.6154 6.9407 -1.8324 O.3 1 noname -0.2607 22 N3 3.0043 5.2836 -1.2192 N.2 1 noname -0.2252 23 C13 0.4528 3.4134 -6.9480 C.2 1 noname 0.0364 24 C14 -1.5961 6.0023 -4.6264 C.3 1 noname -0.0510 25 C15 -2.6536 4.0249 -5.7281 C.3 1 noname -0.0600 26 C16 4.0704 6.1374 -1.3773 C.3 1 noname 0.0416 27 O7 0.2714 2.1275 -6.7111 O.3 1 noname -0.2570 28 C17 0.9675 3.8421 -8.2114 C.3 1 noname 0.1217 29 C18 -2.9790 6.6178 -4.4036 C.3 1 noname -0.0650 30 C19 5.3686 5.3994 -1.0440 C.3 1 noname -0.0322 31 O8 0.0247 4.6971 -8.8411 O.3 1 noname -0.3841 32 C20 1.2219 2.6220 -9.0989 C.3 1 noname 0.0062 33 C21 6.5549 6.3494 -1.2199 C.3 1 noname -0.0384 34 C22 1.7474 3.0597 -10.3888 C.2 1 noname -0.0656 35 C23 7.8531 5.6114 -0.8866 C.3 1 noname 0.0024 36 C24 1.9384 4.4138 -10.6382 C.2 1 noname -0.0472 37 C25 2.0567 2.1224 -11.3675 C.2 1 noname -0.0472 38 N4 8.9464 6.4869 -1.0487 N.3 1 noname -0.1252 39 C26 2.4387 4.8305 -11.8663 C.2 1 noname -0.0312 40 C27 2.5570 2.5391 -12.5956 C.2 1 noname -0.0312 41 C28 10.0578 5.8551 -0.7633 C.2 1 noname -0.1456 42 C29 2.7480 3.8931 -12.8450 C.2 1 noname -0.0019 43 N5 11.1756 6.4631 -0.8442 N.2 1 noname -0.2746 44 N6 10.0209 4.5985 -0.3949 N.3 1 noname -0.1344 45 O9 3.2339 4.2978 -14.0377 O.3 1 noname -0.2861 46 H1 -2.5942 -0.9727 -4.6368 H 1 noname 0.2408 47 H2 -0.6056 -0.4230 -3.3430 H 1 noname 0.0623 48 H3 -0.1539 1.8154 -3.8001 H 1 noname 0.0310 49 H4 -1.9104 1.7962 -3.1082 H 1 noname 0.0310 50 H5 0.3682 -0.5863 -0.7530 H 1 noname 0.0294 51 H6 1.4125 -0.4150 -2.3164 H 1 noname 0.0294 52 H7 -1.4330 3.1918 -1.6418 H 1 noname 0.0476 53 H8 1.8033 0.9312 -0.0450 H 1 noname 0.0271 54 H9 2.0617 1.6318 -1.7790 H 1 noname 0.0271 55 H10 -0.2253 1.9508 0.0943 H 1 noname 0.0319 56 H11 -0.2587 5.3254 -1.0245 H 1 noname 0.0561 57 H12 0.5593 3.9883 0.7259 H 1 noname 0.0291 58 H13 2.1132 3.5823 -0.2664 H 1 noname 0.0291 59 H14 -0.3360 2.7724 -4.8894 H 1 noname 0.0652 60 H15 -2.1011 4.1497 -3.6497 H 1 noname 0.0326 61 H16 1.5233 7.5042 -1.0607 H 1 noname 0.2196 62 H17 -0.9858 6.2804 -3.7671 H 1 noname 0.0267 63 H18 -1.2836 6.2858 -5.6314 H 1 noname 0.0267 64 H19 -2.6820 2.9358 -5.7616 H 1 noname 0.0234 65 H20 -3.6551 4.4086 -5.5335 H 1 noname 0.0234 66 H21 -2.2970 4.4086 -6.6840 H 1 noname 0.0234 67 H22 4.0752 6.3864 -2.4385 H 1 noname 0.0515 68 H23 3.9154 6.9200 -0.6346 H 1 noname 0.0515 69 H24 0.2501 1.9766 -5.7633 H 1 noname 0.2196 70 H25 1.8635 4.4332 -8.0223 H 1 noname 0.0693 71 H26 -3.1707 6.7032 -3.3340 H 1 noname 0.0230 72 H27 -3.0138 7.6075 -4.8591 H 1 noname 0.0230 73 H28 -3.7376 5.9813 -4.8591 H 1 noname 0.0230 74 H29 5.3232 5.1455 0.0151 H 1 noname 0.0286 75 H30 5.4830 4.6119 -1.7888 H 1 noname 0.0286 76 H31 -0.4850 5.1595 -8.1717 H 1 noname 0.2111 77 H32 2.0159 2.0370 -8.6347 H 1 noname 0.0347 78 H33 0.2569 2.1609 -9.3092 H 1 noname 0.0347 79 H34 6.6003 6.6034 -2.2789 H 1 noname 0.0280 80 H35 6.4405 7.1370 -0.4750 H 1 noname 0.0280 81 H36 7.8388 5.3610 0.1742 H 1 noname 0.0432 82 H37 7.9986 4.8274 -1.6297 H 1 noname 0.0432 83 H38 1.6959 5.1488 -9.8708 H 1 noname 0.0626 84 H39 1.9070 1.0606 -11.1720 H 1 noname 0.0626 85 H40 8.9347 7.4551 -1.3361 H 1 noname 0.1306 86 H41 2.5885 5.8923 -12.0619 H 1 noname 0.0650 87 H42 2.7996 1.8040 -13.3631 H 1 noname 0.0650 88 H43 11.5238 6.6525 0.0848 H 1 noname 0.1898 89 H44 9.1323 4.1398 -0.2529 H 1 noname 0.1267 90 H45 10.8809 4.0884 -0.2529 H 1 noname 0.1267 91 H46 3.4515 3.5303 -14.5717 H 1 noname 0.2181 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 6 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 9 12 1 12 10 12 1 13 11 13 1 14 11 14 1 15 12 15 1 16 13 16 2 17 13 17 1 18 14 18 1 19 14 15 1 20 17 19 1 21 17 20 1 22 18 21 1 23 18 22 2 24 19 23 2 25 20 24 1 26 20 25 1 27 22 26 1 28 23 27 1 29 23 28 1 30 24 29 1 31 26 30 1 32 28 31 1 33 28 32 1 34 30 33 1 35 32 34 1 36 33 35 1 37 34 36 2 38 34 37 1 39 35 38 1 40 36 39 1 41 37 40 2 42 38 41 1 43 39 42 2 44 40 42 1 45 41 43 2 46 41 44 1 47 42 45 1 48 5 46 1 49 6 47 1 50 7 48 1 51 7 49 1 52 8 50 1 53 8 51 1 54 9 52 1 55 10 53 1 56 10 54 1 57 12 55 1 58 14 56 1 59 15 57 1 60 15 58 1 61 17 59 1 62 20 60 1 63 21 61 1 64 24 62 1 65 24 63 1 66 25 64 1 67 25 65 1 68 25 66 1 69 26 67 1 70 26 68 1 71 27 69 1 72 28 70 1 73 29 71 1 74 29 72 1 75 29 73 1 76 30 74 1 77 30 75 1 78 31 76 1 79 32 77 1 80 32 78 1 81 33 79 1 82 33 80 1 83 35 81 1 84 35 82 1 85 36 83 1 86 37 84 1 87 38 85 1 88 39 86 1 89 40 87 1 90 43 88 1 91 44 89 1 92 44 90 1 93 45 91 1 @SUBSTRUCTURE 1 noname 1