@MOLECULE DB03460 100 103 1 SMALL USER_CHARGES @ATOM 1 O1 -20.0094 -8.0839 -6.7621 O.3 1 noname -0.3576 2 C1 -21.0992 -7.1745 -6.9647 C.3 1 noname 0.1214 3 C2 -20.6628 -8.1950 -8.0331 C.3 1 noname 0.1023 4 C3 -20.5323 -5.8568 -6.7829 C.2 1 noname -0.0526 5 C4 -22.3622 -7.4958 -6.1161 C.3 1 noname 0.0027 6 C5 -21.2758 -9.6233 -8.0939 C.3 1 noname 0.0053 7 C6 -19.6000 -7.8885 -9.0970 C.3 1 noname -0.0324 8 C7 -20.5115 -4.9108 -7.7259 C.2 1 noname -0.0547 9 C8 -22.6367 -9.0170 -5.9366 C.3 1 noname -0.0185 10 C9 -23.5850 -6.8280 -6.7484 C.3 1 noname -0.0566 11 C10 -22.2407 -6.8310 -4.7434 C.3 1 noname -0.0566 12 C11 -22.5584 -9.8529 -7.2435 C.3 1 noname 0.0576 13 C12 -19.9560 -3.7236 -7.4986 C.2 1 noname -0.0559 14 O2 -23.7224 -9.6386 -8.0269 O.3 1 noname -0.3928 15 C13 -19.9493 -2.7985 -8.4715 C.2 1 noname -0.0579 16 C14 -19.3701 -3.4347 -6.2265 C.3 1 noname -0.0398 17 C15 -19.4002 -1.6025 -8.2832 C.2 1 noname -0.0594 18 C16 -19.4110 -0.6905 -9.2596 C.2 1 noname -0.0578 19 C17 -18.8585 0.5044 -9.0640 C.2 1 noname -0.0563 20 C18 -18.8703 1.4123 -10.0368 C.2 1 noname -0.0581 21 C19 -18.2512 0.8130 -7.8066 C.3 1 noname -0.0398 22 C20 -18.3175 2.6066 -9.8405 C.2 1 noname -0.0605 23 C21 -18.3307 3.5134 -10.8134 C.2 1 noname -0.0605 24 C22 -17.7768 4.7056 -10.6167 C.2 1 noname -0.0581 25 C23 -17.7962 5.6115 -11.5879 C.2 1 noname -0.0563 26 C24 -17.2331 6.7929 -11.3882 C.2 1 noname -0.0578 27 C25 -18.4205 5.3131 -12.8394 C.3 1 noname -0.0398 28 C26 -17.2803 7.6963 -12.3526 C.2 1 noname -0.0594 29 C27 -16.6757 8.8394 -12.1420 C.2 1 noname -0.0579 30 C28 -16.7998 9.7109 -13.1239 C.2 1 noname -0.0559 31 C29 -16.1402 10.8070 -12.9646 C.2 1 noname -0.0547 32 C30 -17.6053 9.4591 -14.2783 C.3 1 noname -0.0398 33 C31 -16.3794 11.7165 -13.8842 C.2 1 noname -0.0526 34 C32 -15.7020 12.9337 -13.6954 C.3 1 noname 0.1214 35 O3 -15.8934 13.5588 -14.9780 O.3 1 noname -0.3576 36 C33 -16.1194 13.6879 -12.4106 C.3 1 noname 0.0027 37 C34 -14.5392 13.4832 -14.5067 C.3 1 noname 0.1023 38 C35 -16.1058 15.2018 -12.6718 C.3 1 noname -0.0185 39 C36 -15.1397 13.3560 -11.2833 C.3 1 noname -0.0566 40 C37 -17.4975 13.2215 -11.9370 C.3 1 noname -0.0566 41 C38 -14.0017 14.9312 -14.2487 C.3 1 noname 0.0053 42 C39 -13.6973 12.5307 -15.3723 C.3 1 noname -0.0324 43 C40 -14.7835 15.7877 -13.1968 C.3 1 noname 0.0576 44 O4 -13.9304 16.0867 -12.1017 O.3 1 noname -0.3928 45 H1 -20.0762 -5.5461 -5.8429 H 1 noname 0.0607 46 H2 -21.5876 -9.7596 -9.1294 H 1 noname 0.0323 47 H3 -20.5210 -10.2799 -7.6611 H 1 noname 0.0323 48 H4 -18.6639 -7.6186 -8.6082 H 1 noname 0.0261 49 H5 -19.4441 -8.7698 -9.7192 H 1 noname 0.0261 50 H6 -19.9372 -7.0595 -9.7192 H 1 noname 0.0261 51 H7 -20.9565 -5.1117 -8.7004 H 1 noname 0.0623 52 H8 -21.8315 -9.3884 -5.3028 H 1 noname 0.0299 53 H9 -23.6717 -9.0917 -5.6029 H 1 noname 0.0299 54 H10 -24.2481 -6.4658 -5.9628 H 1 noname 0.0237 55 H11 -23.2624 -5.9901 -7.3665 H 1 noname 0.0237 56 H12 -24.1155 -7.5523 -7.3665 H 1 noname 0.0237 57 H13 -22.1724 -7.5987 -3.9727 H 1 noname 0.0237 58 H14 -21.3450 -6.2103 -4.7183 H 1 noname 0.0237 59 H15 -23.1180 -6.2103 -4.5613 H 1 noname 0.0237 60 H16 -22.5915 -10.9085 -6.9738 H 1 noname 0.0601 61 H17 -24.4762 -9.4998 -7.4487 H 1 noname 0.2104 62 H18 -20.4006 -3.0239 -9.4378 H 1 noname 0.0625 63 H19 -19.1344 -4.3677 -5.7148 H 1 noname 0.0279 64 H20 -18.4563 -2.8580 -6.3700 H 1 noname 0.0279 65 H21 -20.0730 -2.8580 -5.6253 H 1 noname 0.0279 66 H22 -18.9391 -1.3686 -7.3237 H 1 noname 0.0622 67 H23 -19.8723 -0.9223 -10.2196 H 1 noname 0.0625 68 H24 -19.3332 1.1776 -10.9953 H 1 noname 0.0625 69 H25 -18.0005 -0.1121 -7.2875 H 1 noname 0.0279 70 H26 -17.3438 1.3931 -7.9741 H 1 noname 0.0279 71 H27 -18.9466 1.3931 -7.2000 H 1 noname 0.0279 72 H28 -17.8538 2.8421 -8.8826 H 1 noname 0.0622 73 H29 -18.7951 3.2796 -11.7714 H 1 noname 0.0622 74 H30 -17.3076 4.9398 -9.6611 H 1 noname 0.0625 75 H31 -16.7379 7.0183 -10.4437 H 1 noname 0.0625 76 H32 -18.4834 4.2322 -12.9654 H 1 noname 0.0279 77 H33 -19.4234 5.7398 -12.8560 H 1 noname 0.0279 78 H34 -17.8306 5.7398 -13.6506 H 1 noname 0.0279 79 H35 -17.8009 7.5048 -13.2909 H 1 noname 0.0622 80 H36 -16.1178 9.0473 -11.2290 H 1 noname 0.0625 81 H37 -15.4485 10.9505 -12.1344 H 1 noname 0.0623 82 H38 -17.7064 8.3835 -14.4232 H 1 noname 0.0279 83 H39 -18.5916 9.9009 -14.1365 H 1 noname 0.0279 84 H40 -17.1318 9.9009 -15.1551 H 1 noname 0.0279 85 H41 -17.0587 11.4885 -14.7056 H 1 noname 0.0607 86 H42 -16.8300 15.3624 -13.4705 H 1 noname 0.0299 87 H43 -16.2589 15.6634 -11.6963 H 1 noname 0.0299 88 H44 -15.0533 12.2740 -11.1839 H 1 noname 0.0237 89 H45 -14.1622 13.7787 -11.5152 H 1 noname 0.0237 90 H46 -15.5057 13.7787 -10.3477 H 1 noname 0.0237 91 H47 -17.5235 13.2127 -10.8474 H 1 noname 0.0237 92 H48 -18.2607 13.9028 -12.3132 H 1 noname 0.0237 93 H49 -17.6901 12.2167 -12.3132 H 1 noname 0.0237 94 H50 -13.0058 14.7968 -13.8264 H 1 noname 0.0323 95 H51 -14.1257 15.4565 -15.1958 H 1 noname 0.0323 96 H52 -13.1153 11.8723 -14.7274 H 1 noname 0.0261 97 H53 -14.3568 11.9330 -16.0015 H 1 noname 0.0261 98 H54 -13.0231 13.1118 -16.0015 H 1 noname 0.0261 99 H55 -15.0426 16.7359 -13.6680 H 1 noname 0.0601 100 H56 -13.6210 15.2692 -11.7046 H 1 noname 0.2104 @BOND 1 2 1 1 2 3 1 1 3 2 4 1 4 2 5 1 5 2 3 1 6 3 6 1 7 3 7 1 8 4 8 2 9 5 9 1 10 5 10 1 11 5 11 1 12 6 12 1 13 8 13 1 14 9 12 1 15 12 14 1 16 13 15 2 17 13 16 1 18 15 17 1 19 17 18 2 20 18 19 1 21 19 20 2 22 19 21 1 23 20 22 1 24 22 23 2 25 23 24 1 26 24 25 2 27 25 26 1 28 25 27 1 29 26 28 2 30 28 29 1 31 29 30 2 32 30 31 1 33 30 32 1 34 31 33 2 35 33 34 1 36 34 35 1 37 34 36 1 38 34 37 1 39 37 35 1 40 36 38 1 41 36 39 1 42 36 40 1 43 37 41 1 44 37 42 1 45 38 43 1 46 41 43 1 47 43 44 1 48 4 45 1 49 6 46 1 50 6 47 1 51 7 48 1 52 7 49 1 53 7 50 1 54 8 51 1 55 9 52 1 56 9 53 1 57 10 54 1 58 10 55 1 59 10 56 1 60 11 57 1 61 11 58 1 62 11 59 1 63 12 60 1 64 14 61 1 65 15 62 1 66 16 63 1 67 16 64 1 68 16 65 1 69 17 66 1 70 18 67 1 71 20 68 1 72 21 69 1 73 21 70 1 74 21 71 1 75 22 72 1 76 23 73 1 77 24 74 1 78 26 75 1 79 27 76 1 80 27 77 1 81 27 78 1 82 28 79 1 83 29 80 1 84 31 81 1 85 32 82 1 86 32 83 1 87 32 84 1 88 33 85 1 89 38 86 1 90 38 87 1 91 39 88 1 92 39 89 1 93 39 90 1 94 40 91 1 95 40 92 1 96 40 93 1 97 41 94 1 98 41 95 1 99 42 96 1 100 42 97 1 101 42 98 1 102 43 99 1 103 44 100 1 @SUBSTRUCTURE 1 noname 1