@MOLECULE DB02349 89 93 1 SMALL USER_CHARGES @ATOM 1 P1 8.8596 1.3018 3.9574 P 1 noname 0.0671 2 O1 8.8002 0.4748 5.1763 O.2 1 noname -0.1856 3 O2 7.4012 1.9519 3.7959 O.3 1 noname -0.0270 4 O3 9.3102 0.2975 2.7962 O.3 1 noname -0.1456 5 O4 9.9677 2.4088 4.2043 O.3 1 noname -0.1575 6 P2 7.2013 3.2671 2.9033 P 1 noname 0.0671 7 C1 9.2611 0.7645 1.4506 C.3 1 noname 0.0917 8 O5 5.8861 3.8431 3.2124 O.2 1 noname -0.1856 9 O6 7.2327 2.7913 1.3904 O.3 1 noname -0.1456 10 O7 8.3278 4.3357 3.2235 O.3 1 noname -0.1575 11 C2 9.8045 -0.3258 0.5136 C.3 1 noname 0.1173 12 C3 7.5020 3.8188 0.4442 C.3 1 noname 0.0915 13 O8 9.4898 -0.0800 -0.8565 O.3 1 noname -0.3196 14 C4 11.3310 -0.3433 0.5535 C.3 1 noname 0.1174 15 C5 7.8944 3.1364 -0.8757 C.3 1 noname 0.1130 16 C6 10.3973 -0.9259 -1.5896 C.3 1 noname 0.1745 17 O9 11.8412 -0.9836 1.7157 O.3 1 noname -0.3871 18 C7 11.6941 -1.0491 -0.7509 C.3 1 noname 0.1595 19 O10 6.9787 2.0894 -1.2144 O.3 1 noname -0.3483 20 C8 7.8782 4.1549 -2.0143 C.3 1 noname 0.1127 21 N1 10.5545 -0.5103 -2.9550 N.2 1 noname -0.0243 22 O11 12.0465 -2.4154 -0.5868 O.3 1 noname -0.3813 23 C9 7.0869 1.9565 -2.6316 C.3 1 noname 0.1590 24 O12 9.2132 4.4879 -2.3801 O.3 1 noname -0.3873 25 C10 7.1024 3.4231 -3.1114 C.3 1 noname 0.1258 26 C11 10.0613 -1.3825 -3.8899 C.2 1 noname 0.1817 27 C12 11.1296 0.7072 -3.2756 C.2 1 noname 0.1590 28 N2 6.0681 1.0603 -3.1304 N.3 1 noname 0.0257 29 O13 7.6680 3.5510 -4.4095 O.3 1 noname -0.3857 30 C13 10.1712 -1.0596 -5.2677 C.2 1 noname 0.0840 31 C14 11.3316 1.0849 -4.6145 C.2 1 noname 0.0536 32 C15 5.9689 -0.2381 -2.8066 C.2 1 noname 0.1238 33 C16 5.0408 1.3264 -3.9841 C.2 1 noname -0.0362 34 C17 10.8780 0.1559 -5.5889 C.2 1 noname 0.0383 35 C18 9.5559 -1.9627 -6.1563 C.2 1 noname 0.0226 36 N3 6.7292 -1.0352 -1.9939 N.2 1 noname -0.2441 37 C19 4.8552 -0.7412 -3.4705 C.2 1 noname 0.0254 38 N4 4.2900 0.2318 -4.2000 N.2 1 noname -0.2172 39 C20 11.2694 0.6840 -6.9089 C.3 1 noname 0.1385 40 O14 8.7078 -2.9005 -5.7650 O.3 1 noname -0.2585 41 N5 9.7539 -1.9454 -7.4163 N.2 1 noname -0.2329 42 C21 6.4181 -2.3492 -1.8051 C.2 1 noname 0.0503 43 C22 4.5288 -2.0941 -3.2721 C.2 1 noname 0.0729 44 O15 10.1049 1.1944 -7.5542 O.3 1 noname -0.3804 45 C23 12.0621 -0.1437 -7.7836 C.2 1 noname 0.1580 46 N6 5.3212 -2.8527 -2.4478 N.2 1 noname -0.2575 47 N7 3.4583 -2.6520 -3.8673 N.3 1 noname -0.1031 48 O16 12.5615 -1.2143 -7.4667 O.2 1 noname -0.2865 49 C24 12.2849 0.3304 -9.1464 C.3 1 noname 0.0340 50 C25 13.5561 1.1809 -9.1891 C.3 1 noname 0.0983 51 N8 13.7792 1.6557 -10.5537 N.3 1 noname -0.3190 52 C26 14.6957 0.3745 -8.7619 C.2 1 noname 0.1439 53 O17 15.3648 0.7175 -7.7633 O.2 1 noname -0.2495 54 O18 15.0270 -0.7416 -9.4454 O.3 1 noname -0.2139 55 H1 10.0916 2.5326 5.1482 H 1 noname 0.2283 56 H2 8.2029 0.9042 1.2294 H 1 noname 0.0605 57 H3 9.9427 1.6142 1.4122 H 1 noname 0.0605 58 H4 8.4226 4.4256 4.1746 H 1 noname 0.2283 59 H5 9.3282 -1.2654 0.7938 H 1 noname 0.0659 60 H6 6.5580 4.3428 0.2947 H 1 noname 0.0605 61 H7 8.3696 4.3571 0.8259 H 1 noname 0.0605 62 H8 11.8084 0.6275 0.6865 H 1 noname 0.0659 63 H9 8.8662 2.6564 -0.7601 H 1 noname 0.0657 64 H10 9.9316 -1.8955 -1.7657 H 1 noname 0.1331 65 H11 11.7922 -1.9358 1.6041 H 1 noname 0.2106 66 H12 12.6151 -0.6708 -1.1945 H 1 noname 0.0724 67 H13 7.4771 5.1428 -1.7883 H 1 noname 0.0657 68 H14 12.0998 -2.6219 0.3492 H 1 noname 0.2110 69 H15 7.9608 1.4037 -2.9764 H 1 noname 0.0853 70 H16 9.7389 4.6191 -1.5876 H 1 noname 0.2106 71 H17 6.1289 3.8686 -3.3161 H 1 noname 0.0674 72 H18 9.5952 -2.3064 -3.5476 H 1 noname 0.1271 73 H19 11.4261 1.3745 -2.4664 H 1 noname 0.1263 74 H20 7.8278 2.6784 -4.7763 H 1 noname 0.2107 75 H21 11.8059 2.0302 -4.8781 H 1 noname 0.0685 76 H22 4.8436 2.2971 -4.4390 H 1 noname 0.1016 77 H23 11.9889 1.4808 -6.7204 H 1 noname 0.0735 78 H24 8.6822 -2.9287 -4.8058 H 1 noname 0.2199 79 H25 9.8081 -2.8929 -7.7617 H 1 noname 0.1898 80 H26 7.0291 -2.9793 -1.1587 H 1 noname 0.1062 81 H27 9.4684 1.4734 -6.8920 H 1 noname 0.2115 82 H28 2.6524 -2.0857 -4.0907 H 1 noname 0.1258 83 H29 3.4609 -3.6370 -4.0907 H 1 noname 0.1258 84 H30 12.4646 -0.5605 -9.7481 H 1 noname 0.0369 85 H31 11.4437 0.9838 -9.3777 H 1 noname 0.0369 86 H32 13.4888 2.0483 -8.5325 H 1 noname 0.0576 87 H33 12.9930 1.8196 -11.1662 H 1 noname 0.1192 88 H34 14.7195 1.8196 -10.8839 H 1 noname 0.1192 89 H35 15.2359 -1.4454 -8.8269 H 1 noname 0.2213 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 4 7 1 7 6 8 2 8 6 9 1 9 6 10 1 10 11 7 1 11 9 12 1 12 11 13 1 13 11 14 1 14 15 12 1 15 13 16 1 16 14 17 1 17 14 18 1 18 15 19 1 19 15 20 1 20 16 21 1 21 16 18 1 22 18 22 1 23 19 23 1 24 20 24 1 25 20 25 1 26 21 26 2 27 21 27 1 28 23 28 1 29 23 25 1 30 25 29 1 31 26 30 1 32 27 31 2 33 28 32 1 34 28 33 1 35 30 34 2 36 30 35 1 37 31 34 1 38 32 36 2 39 32 37 1 40 33 38 2 41 34 39 1 42 35 40 1 43 35 41 2 44 36 42 1 45 37 43 2 46 37 38 1 47 39 44 1 48 39 45 1 49 42 46 2 50 43 47 1 51 43 46 1 52 45 48 2 53 45 49 1 54 49 50 1 55 50 51 1 56 50 52 1 57 52 53 2 58 52 54 1 59 5 55 1 60 7 56 1 61 7 57 1 62 10 58 1 63 11 59 1 64 12 60 1 65 12 61 1 66 14 62 1 67 15 63 1 68 16 64 1 69 17 65 1 70 18 66 1 71 20 67 1 72 22 68 1 73 23 69 1 74 24 70 1 75 25 71 1 76 26 72 1 77 27 73 1 78 29 74 1 79 31 75 1 80 33 76 1 81 39 77 1 82 40 78 1 83 41 79 1 84 42 80 1 85 44 81 1 86 47 82 1 87 47 83 1 88 49 84 1 89 49 85 1 90 50 86 1 91 51 87 1 92 51 88 1 93 54 89 1 @SUBSTRUCTURE 1 noname 1