@MOLECULE DB02912 92 94 1 SMALL USER_CHARGES @ATOM 1 S1 16.6345 5.8483 -6.7378 S.3 1 noname -0.0305 2 C1 17.4073 7.3869 -6.5695 C.2 1 noname 0.1281 3 C2 17.8077 4.5413 -6.3435 C.3 1 noname 0.0139 4 O1 16.7671 8.4361 -6.7975 O.2 1 noname -0.2833 5 C3 18.8071 7.4600 -6.1612 C.3 1 noname 0.0137 6 C4 17.1243 3.1805 -6.4923 C.3 1 noname 0.0122 7 C5 19.7023 7.4328 -7.4018 C.3 1 noname -0.0576 8 N1 18.0433 2.1567 -6.1835 N.3 1 noname -0.0795 9 C6 17.6628 0.8735 -6.2463 C.2 1 noname 0.0380 10 O2 16.4736 0.5623 -6.0192 O.2 1 noname -0.2965 11 C7 18.6371 -0.1614 -6.5801 C.3 1 noname 0.0342 12 C8 17.9486 -1.5277 -6.5844 C.3 1 noname 0.0110 13 N2 18.8896 -2.5271 -6.9068 N.3 1 noname -0.0705 14 C9 18.5091 -3.8104 -6.9696 C.2 1 noname 0.0521 15 O3 17.5715 -4.2202 -6.2516 O.2 1 noname -0.2866 16 C10 19.1895 -4.7300 -7.8768 C.3 1 noname 0.1345 17 O4 19.0527 -4.2658 -9.2118 O.3 1 noname -0.3831 18 C11 18.5661 -6.1218 -7.7543 C.3 1 noname 0.0236 19 C12 19.2791 -7.0855 -8.7049 C.3 1 noname 0.0706 20 C13 18.7135 -6.6220 -6.3159 C.3 1 noname -0.0547 21 C14 17.0821 -6.0499 -8.1196 C.3 1 noname -0.0547 22 O5 18.7005 -8.3773 -8.5913 O.3 1 noname -0.1470 23 P1 19.4183 -9.3473 -9.5481 P 1 noname 0.0666 24 O6 18.8315 -10.6573 -9.4329 O.2 1 noname -0.1857 25 O7 20.9120 -9.4197 -9.1804 O.3 1 noname -0.0271 26 O8 19.2698 -8.8439 -10.9959 O.3 1 noname -0.1576 27 P2 21.6297 -10.3897 -10.1373 P 1 noname 0.0671 28 O9 23.0264 -10.4575 -9.7934 O.2 1 noname -0.1856 29 O10 21.0022 -11.7907 -10.0140 O.3 1 noname -0.1456 30 O11 21.4813 -9.8864 -11.5851 O.3 1 noname -0.1575 31 C15 21.6640 -12.6851 -10.8963 C.3 1 noname 0.0915 32 C16 21.0405 -14.0769 -10.7738 C.3 1 noname 0.1143 33 O12 19.6759 -14.0107 -11.1097 O.3 1 noname -0.3482 34 C17 21.7053 -15.0235 -11.7756 C.3 1 noname 0.1318 35 C18 19.3857 -15.3455 -11.4879 C.3 1 noname 0.1590 36 O13 22.5084 -15.9636 -11.0773 O.3 1 noname -0.1482 37 C19 20.5275 -15.7441 -12.4256 C.3 1 noname 0.1271 38 N3 18.0449 -15.4518 -11.9734 N.3 1 noname 0.0257 39 P3 23.5931 -15.2183 -10.2777 P 1 noname 0.0165 40 O14 20.7323 -17.1474 -12.3523 O.3 1 noname -0.3856 41 C20 16.9476 -15.0983 -11.2670 C.2 1 noname 0.1238 42 C21 17.6061 -15.8700 -13.1992 C.2 1 noname -0.0362 43 O15 24.4076 -16.1717 -9.5695 O.2 1 noname -0.1963 44 O16 24.4759 -14.4062 -11.2434 O.3 1 noname -0.1643 45 O17 22.9241 -14.2657 -9.2695 O.3 1 noname -0.1643 46 N4 16.7974 -14.6264 -9.9920 N.2 1 noname -0.2441 47 C22 15.8639 -15.2806 -12.1386 C.2 1 noname 0.0254 48 N5 16.2706 -15.7652 -13.3065 N.2 1 noname -0.2172 49 C23 15.5399 -14.2925 -9.5491 C.2 1 noname 0.0503 50 C24 14.5791 -14.9303 -11.6808 C.2 1 noname 0.0729 51 N6 14.4789 -14.4481 -10.4083 N.2 1 noname -0.2575 52 N7 13.4993 -15.0649 -12.4628 N.3 1 noname -0.1031 53 H1 18.5964 4.5220 -7.0957 H 1 noname 0.0398 54 H2 18.0648 4.5909 -5.2854 H 1 noname 0.0398 55 H3 18.9307 8.4338 -5.6874 H 1 noname 0.0352 56 H4 19.0020 6.5495 -5.5946 H 1 noname 0.0352 57 H5 16.3448 3.1070 -5.7339 H 1 noname 0.0441 58 H6 16.8764 3.0380 -7.5442 H 1 noname 0.0441 59 H7 19.9041 6.3989 -7.6815 H 1 noname 0.0235 60 H8 19.1985 7.9401 -8.2245 H 1 noname 0.0235 61 H9 20.6419 7.9401 -7.1830 H 1 noname 0.0235 62 H10 18.9969 2.3472 -5.9107 H 1 noname 0.1309 63 H11 18.9593 0.0481 -7.6001 H 1 noname 0.0374 64 H12 19.3642 -0.1616 -5.7680 H 1 noname 0.0374 65 H13 17.6288 -1.7502 -5.5664 H 1 noname 0.0438 66 H14 17.2239 -1.5405 -7.3985 H 1 noname 0.0438 67 H15 19.8594 -2.3188 -7.0972 H 1 noname 0.1310 68 H16 20.2558 -4.7240 -7.6507 H 1 noname 0.0704 69 H17 18.9917 -5.0166 -9.8069 H 1 noname 0.2111 70 H18 19.0755 -6.7646 -9.7265 H 1 noname 0.0583 71 H19 20.3083 -7.1969 -8.3635 H 1 noname 0.0583 72 H20 18.7143 -7.7119 -6.3085 H 1 noname 0.0238 73 H21 19.6510 -6.2551 -5.8980 H 1 noname 0.0238 74 H22 17.8803 -6.2551 -5.7165 H 1 noname 0.0238 75 H23 16.4846 -6.0209 -7.2084 H 1 noname 0.0238 76 H24 16.8953 -5.1498 -8.7053 H 1 noname 0.0238 77 H25 16.8091 -6.9276 -8.7053 H 1 noname 0.0238 78 H26 19.2088 -9.5947 -11.5911 H 1 noname 0.2283 79 H27 21.4203 -10.6371 -12.1802 H 1 noname 0.2283 80 H28 21.4583 -12.3100 -11.8988 H 1 noname 0.0605 81 H29 22.6911 -12.7423 -10.5359 H 1 noname 0.0605 82 H30 21.0942 -14.4368 -9.7463 H 1 noname 0.0657 83 H31 22.3956 -14.5492 -12.4731 H 1 noname 0.0671 84 H32 19.3113 -16.0218 -10.6363 H 1 noname 0.0853 85 H33 20.3734 -15.5622 -13.4892 H 1 noname 0.0674 86 H34 20.7717 -17.4173 -11.4319 H 1 noname 0.2107 87 H35 18.2466 -16.2435 -13.9982 H 1 noname 0.1016 88 H36 25.0770 -13.8531 -10.7391 H 1 noname 0.2283 89 H37 23.1256 -14.5526 -8.3758 H 1 noname 0.2283 90 H38 15.3875 -13.9127 -8.5389 H 1 noname 0.1062 91 H39 12.9842 -14.2476 -12.7575 H 1 noname 0.1258 92 H40 13.2006 -15.9835 -12.7575 H 1 noname 0.1258 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 5 7 1 7 6 8 1 8 8 9 1 9 9 10 2 10 9 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 2 15 14 16 1 16 16 17 1 17 16 18 1 18 18 19 1 19 18 20 1 20 18 21 1 21 19 22 1 22 22 23 1 23 23 24 2 24 23 25 1 25 23 26 1 26 25 27 1 27 27 28 2 28 27 29 1 29 27 30 1 30 29 31 1 31 32 31 1 32 32 33 1 33 32 34 1 34 33 35 1 35 34 36 1 36 34 37 1 37 35 38 1 38 35 37 1 39 36 39 1 40 37 40 1 41 38 41 1 42 38 42 1 43 39 43 2 44 39 44 1 45 39 45 1 46 41 46 2 47 41 47 1 48 42 48 2 49 46 49 1 50 47 50 2 51 47 48 1 52 49 51 2 53 50 52 1 54 50 51 1 55 3 53 1 56 3 54 1 57 5 55 1 58 5 56 1 59 6 57 1 60 6 58 1 61 7 59 1 62 7 60 1 63 7 61 1 64 8 62 1 65 11 63 1 66 11 64 1 67 12 65 1 68 12 66 1 69 13 67 1 70 16 68 1 71 17 69 1 72 19 70 1 73 19 71 1 74 20 72 1 75 20 73 1 76 20 74 1 77 21 75 1 78 21 76 1 79 21 77 1 80 26 78 1 81 30 79 1 82 31 80 1 83 31 81 1 84 32 82 1 85 34 83 1 86 35 84 1 87 37 85 1 88 40 86 1 89 42 87 1 90 44 88 1 91 45 89 1 92 49 90 1 93 52 91 1 94 52 92 1 @SUBSTRUCTURE 1 noname 1