@MOLECULE DB02477 95 97 1 SMALL USER_CHARGES @ATOM 1 O1 7.6791 11.0543 -7.2296 O.3 1 noname -0.2577 2 C1 7.0974 10.7489 -8.3745 C.2 1 noname 0.0349 3 N1 6.6716 9.5564 -8.5650 N.2 1 noname -0.2133 4 C2 6.9547 11.7513 -9.3754 C.3 1 noname 0.1391 5 C3 6.8214 8.5605 -7.6269 C.3 1 noname 0.1162 6 N2 6.3004 12.8217 -8.7898 N.2 1 noname -0.2201 7 C4 8.3824 12.0850 -9.8520 C.3 1 noname 0.0735 8 C5 8.1943 8.2192 -7.4475 C.2 1 noname 0.0300 9 C6 6.1168 7.2861 -8.0774 C.3 1 noname -0.0227 10 C7 5.9043 13.8291 -9.4690 C.2 1 noname 0.0238 11 O2 8.9903 10.9158 -10.3810 O.3 1 noname -0.3935 12 O3 8.9190 7.6887 -8.4148 O.3 1 noname -0.2588 13 N3 8.6770 8.4602 -6.2901 N.2 1 noname -0.2226 14 C8 4.6248 7.5676 -8.2660 C.3 1 noname -0.0496 15 O4 6.0946 13.8250 -10.7753 O.3 1 noname -0.2638 16 C9 5.2634 14.9612 -8.8736 C.3 1 noname 0.0367 17 C10 9.9696 8.0500 -6.1183 C.3 1 noname 0.0418 18 C11 3.9176 6.2884 -8.7182 C.3 1 noname -0.0408 19 C12 5.1103 15.9872 -9.9064 C.2 1 noname -0.0591 20 C13 10.4531 8.3526 -4.7023 C.3 1 noname -0.0306 21 C14 2.4256 6.5700 -8.9068 C.3 1 noname -0.0076 22 C15 6.1452 16.9682 -10.0438 C.2 1 noname -0.0564 23 C16 3.9356 15.9435 -10.7227 C.2 1 noname -0.0564 24 C17 11.9784 8.1915 -4.5884 C.3 1 noname -0.0396 25 N4 1.7498 5.3476 -9.3389 N.3 1 noname -0.3304 26 C18 5.9871 17.9699 -11.0365 C.2 1 noname -0.0630 27 C19 3.7757 16.9429 -11.7153 C.2 1 noname -0.0630 28 C20 12.4434 8.1290 -3.0909 C.3 1 noname -0.0504 29 C21 12.7376 9.1837 -5.5310 C.3 1 noname -0.0504 30 C22 4.7943 17.9435 -11.8288 C.2 1 noname -0.0572 31 C23 13.8173 8.8297 -2.7918 C.3 1 noname -0.0530 32 C24 13.2277 10.4622 -4.8111 C.3 1 noname -0.0530 33 C25 4.5974 19.0111 -12.8036 C.3 1 noname 0.0054 34 C26 14.0695 10.1644 -3.5491 C.3 1 noname -0.0533 35 C27 3.8163 20.1845 -12.1954 C.3 1 noname -0.0477 36 C28 3.6052 21.1590 -13.3346 C.3 1 noname -0.0367 37 C29 2.8132 22.3811 -12.8403 C.3 1 noname -0.0560 38 N5 2.9864 23.6147 -13.5441 N.3 1 noname -0.0495 39 C30 2.2298 24.6857 -13.2554 C.2 1 noname -0.0479 40 C31 3.8565 23.9573 -14.5142 C.2 1 noname -0.0861 41 N6 2.6175 25.7007 -14.0424 N.2 1 noname -0.2525 42 C32 1.1669 24.7369 -12.2559 C.3 1 noname 0.0416 43 C33 3.6202 25.2846 -14.8302 C.2 1 noname 0.0026 44 H1 7.9149 10.2478 -6.7654 H 1 noname 0.2196 45 H2 6.2865 11.4583 -10.1852 H 1 noname 0.0666 46 H3 6.4327 9.0251 -6.7207 H 1 noname 0.0641 47 H4 8.3077 12.7762 -10.6915 H 1 noname 0.0591 48 H5 8.9789 12.3502 -8.9790 H 1 noname 0.0591 49 H6 6.5178 7.0367 -9.0598 H 1 noname 0.0293 50 H7 6.2025 6.5737 -7.2569 H 1 noname 0.0293 51 H8 9.2828 10.3531 -9.6603 H 1 noname 0.2101 52 H9 8.8765 6.7313 -8.3582 H 1 noname 0.2196 53 H10 4.2250 7.8175 -7.2832 H 1 noname 0.0268 54 H11 4.5403 8.2806 -9.0862 H 1 noname 0.0268 55 H12 6.1403 12.9189 -11.0891 H 1 noname 0.2195 56 H13 4.2640 14.6384 -8.5819 H 1 noname 0.0403 57 H14 5.9506 15.3520 -8.1231 H 1 noname 0.0403 58 H15 9.9311 6.9680 -6.2448 H 1 noname 0.0515 59 H16 10.5439 8.6601 -6.8156 H 1 noname 0.0515 60 H17 4.3173 6.0385 -9.7010 H 1 noname 0.0279 61 H18 4.0020 5.5755 -7.8980 H 1 noname 0.0279 62 H19 10.2382 9.4064 -4.5250 H 1 noname 0.0288 63 H20 10.0118 7.5908 -4.0597 H 1 noname 0.0288 64 H21 2.0106 6.8127 -7.9285 H 1 noname 0.0425 65 H22 2.3258 7.2757 -9.7314 H 1 noname 0.0425 66 H23 7.0310 16.9529 -9.4088 H 1 noname 0.0625 67 H24 3.1811 15.1678 -10.5916 H 1 noname 0.0625 68 H25 12.2487 7.2126 -4.9843 H 1 noname 0.0303 69 H26 0.7509 5.3486 -9.4881 H 1 noname 0.1184 70 H27 2.2819 4.5022 -9.4881 H 1 noname 0.1184 71 H28 6.7532 18.7309 -11.1848 H 1 noname 0.0625 72 H29 2.9019 16.9420 -12.3670 H 1 noname 0.0625 73 H30 11.6984 8.6930 -2.5296 H 1 noname 0.0269 74 H31 12.6011 7.0718 -2.8776 H 1 noname 0.0269 75 H32 13.6390 8.6638 -5.8556 H 1 noname 0.0269 76 H33 12.0079 9.5209 -6.2672 H 1 noname 0.0269 77 H34 13.7858 9.1003 -1.7364 H 1 noname 0.0266 78 H35 14.5825 8.1443 -3.1561 H 1 noname 0.0266 79 H36 13.8999 10.9611 -5.5093 H 1 noname 0.0266 80 H37 12.3305 10.9719 -4.4599 H 1 noname 0.0266 81 H38 5.5969 19.3756 -13.0411 H 1 noname 0.0316 82 H39 3.9747 18.5785 -13.5866 H 1 noname 0.0316 83 H40 13.7939 10.9463 -2.8414 H 1 noname 0.0266 84 H41 15.0953 10.0936 -3.9107 H 1 noname 0.0266 85 H42 2.8357 19.8142 -11.8965 H 1 noname 0.0270 86 H43 4.4610 20.6720 -11.4640 H 1 noname 0.0270 87 H44 4.5943 21.5162 -13.6213 H 1 noname 0.0283 88 H45 2.9776 20.6478 -14.0645 H 1 noname 0.0283 89 H46 1.7592 22.1485 -12.9918 H 1 noname 0.0473 90 H47 3.1835 22.6057 -11.8400 H 1 noname 0.0473 91 H48 4.6014 23.2944 -14.9545 H 1 noname 0.0808 92 H49 1.6051 24.7158 -11.2581 H 1 noname 0.0309 93 H50 0.5938 25.6555 -12.3816 H 1 noname 0.0309 94 H51 0.5081 23.8776 -12.3816 H 1 noname 0.0309 95 H52 4.1347 25.8963 -15.5713 H 1 noname 0.0853 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 5 3 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 2 10 7 11 1 11 8 12 1 12 8 13 2 13 9 14 1 14 10 15 1 15 10 16 1 16 13 17 1 17 14 18 1 18 16 19 1 19 17 20 1 20 18 21 1 21 19 22 2 22 19 23 1 23 20 24 1 24 21 25 1 25 22 26 1 26 23 27 2 27 24 28 1 28 24 29 1 29 26 30 2 30 27 30 1 31 28 31 1 32 29 32 1 33 30 33 1 34 31 34 1 35 32 34 1 36 33 35 1 37 35 36 1 38 36 37 1 39 37 38 1 40 38 39 1 41 38 40 1 42 39 41 2 43 39 42 1 44 40 43 2 45 41 43 1 46 1 44 1 47 4 45 1 48 5 46 1 49 7 47 1 50 7 48 1 51 9 49 1 52 9 50 1 53 11 51 1 54 12 52 1 55 14 53 1 56 14 54 1 57 15 55 1 58 16 56 1 59 16 57 1 60 17 58 1 61 17 59 1 62 18 60 1 63 18 61 1 64 20 62 1 65 20 63 1 66 21 64 1 67 21 65 1 68 22 66 1 69 23 67 1 70 24 68 1 71 25 69 1 72 25 70 1 73 26 71 1 74 27 72 1 75 28 73 1 76 28 74 1 77 29 75 1 78 29 76 1 79 31 77 1 80 31 78 1 81 32 79 1 82 32 80 1 83 33 81 1 84 33 82 1 85 34 83 1 86 34 84 1 87 35 85 1 88 35 86 1 89 36 87 1 90 36 88 1 91 37 89 1 92 37 90 1 93 40 91 1 94 42 92 1 95 42 93 1 96 42 94 1 97 43 95 1 @SUBSTRUCTURE 1 noname 1