@MOLECULE DB04229 66 65 1 SMALL USER_CHARGES @ATOM 1 S1 -6.6867 -8.9130 0.5484 S.3 1 noname -0.1779 2 C1 -8.0387 -7.7399 0.3594 C.3 1 noname 0.0033 3 C2 -7.4723 -6.3235 0.2414 C.3 1 noname 0.0116 4 N1 -8.5314 -5.4046 0.0933 N.3 1 noname -0.0752 5 C3 -8.2708 -4.0959 -0.0289 C.2 1 noname 0.0446 6 O1 -7.2039 -3.7179 -0.5593 O.2 1 noname -0.2919 7 C4 -9.2331 -3.1114 0.4574 C.3 1 noname 0.0729 8 N2 -8.7202 -1.7649 0.2095 N.3 1 noname -0.2841 9 C5 -9.6838 -0.7791 0.6965 C.3 1 noname 0.0853 10 C6 -7.4488 -1.5911 0.9101 C.3 1 noname 0.0121 11 C7 -10.9534 -0.9528 -0.0031 C.2 1 noname 0.1422 12 C8 -6.9121 -0.1820 0.6506 C.3 1 noname 0.0117 13 O2 -11.4270 -0.0151 -0.6807 O.2 1 noname -0.2507 14 O3 -11.6160 -2.1259 0.0818 O.3 1 noname -0.2148 15 N3 -5.6407 -0.0081 1.3512 N.3 1 noname -0.2914 16 C9 -5.1279 1.3384 1.1033 C.3 1 noname 0.0849 17 C10 -5.8457 -0.1949 2.7866 C.3 1 noname 0.0117 18 C11 -4.9231 1.5249 -0.3302 C.2 1 noname 0.1422 19 C12 -4.5152 -0.0129 3.5198 C.3 1 noname 0.0121 20 O4 -3.7833 1.7902 -0.7695 O.2 1 noname -0.2507 21 O5 -5.9648 1.4108 -1.1813 O.3 1 noname -0.2148 22 N4 -4.7202 -0.1997 4.9552 N.3 1 noname -0.2841 23 C13 -3.4488 -0.0258 5.6558 C.3 1 noname 0.0853 24 C14 -5.6838 0.7861 5.4422 C.3 1 noname 0.0729 25 C15 -2.4866 -1.0103 5.1694 C.2 1 noname 0.1422 26 C16 -5.8885 0.5996 6.8757 C.2 1 noname 0.0446 27 O6 -1.9834 -1.8365 5.9611 O.2 1 noname -0.2507 28 O7 -2.1403 -1.0283 3.8647 O.3 1 noname -0.2148 29 O8 -7.0283 0.3343 7.3150 O.2 1 noname -0.2919 30 N5 -4.8545 0.7128 7.7205 N.3 1 noname -0.0752 31 C17 -5.0523 0.5327 9.1049 C.3 1 noname 0.0116 32 C18 -3.7217 0.7146 9.8380 C.3 1 noname 0.0033 33 S2 -3.9741 0.4847 11.6054 S.3 1 noname -0.1779 34 H1 -6.4549 -9.1141 1.8323 H 1 noname 0.1022 35 H2 -8.5320 -7.9053 -0.5985 H 1 noname 0.0390 36 H3 -8.6261 -7.7115 1.2771 H 1 noname 0.0390 37 H4 -6.9983 -6.0671 1.1888 H 1 noname 0.0441 38 H5 -6.9042 -6.2610 -0.6868 H 1 noname 0.0441 39 H6 -9.4999 -5.6906 0.0743 H 1 noname 0.1310 40 H7 -10.1312 -3.2232 -0.1500 H 1 noname 0.0527 41 H8 -9.2880 -3.2334 1.5392 H 1 noname 0.0527 42 H9 -9.8687 -1.0108 1.7454 H 1 noname 0.0539 43 H10 -9.3010 0.2017 0.4143 H 1 noname 0.0539 44 H11 -7.6792 -1.6646 1.9729 H 1 noname 0.0444 45 H12 -6.7551 -2.2965 0.4527 H 1 noname 0.0444 46 H13 -6.6817 -0.1084 -0.4122 H 1 noname 0.0444 47 H14 -7.6058 0.5235 1.1080 H 1 noname 0.0444 48 H15 -11.7450 -2.3545 1.0052 H 1 noname 0.2213 49 H16 -5.9120 2.0341 1.4018 H 1 noname 0.0538 50 H17 -4.1447 1.3921 1.5707 H 1 noname 0.0538 51 H18 -6.5081 0.6110 3.1026 H 1 noname 0.0444 52 H19 -6.1517 -1.2333 2.9136 H 1 noname 0.0444 53 H20 -3.8528 -0.8188 3.2038 H 1 noname 0.0444 54 H21 -4.2092 1.0255 3.3928 H 1 noname 0.0444 55 H22 -6.7790 1.3217 -0.6805 H 1 noname 0.2213 56 H23 -3.0651 0.9546 5.3736 H 1 noname 0.0539 57 H24 -3.6328 -0.2578 6.7048 H 1 noname 0.0539 58 H25 -5.2234 1.7660 5.3154 H 1 noname 0.0527 59 H26 -6.6344 0.5637 4.9575 H 1 noname 0.0527 60 H27 -2.0613 -1.9376 3.5671 H 1 noname 0.2213 61 H28 -3.9507 0.9281 7.3245 H 1 noname 0.1310 62 H29 -5.7203 1.3388 9.4082 H 1 noname 0.0441 63 H30 -5.3639 -0.5055 9.2191 H 1 noname 0.0441 64 H31 -3.0977 -0.0915 9.4522 H 1 noname 0.0390 65 H32 -3.4541 1.7528 9.6413 H 1 noname 0.0390 66 H33 -4.0134 -0.8058 11.8800 H 1 noname 0.1022 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 8 9 1 9 8 10 1 10 9 11 1 11 10 12 1 12 11 13 2 13 11 14 1 14 12 15 1 15 15 16 1 16 15 17 1 17 16 18 1 18 17 19 1 19 18 20 2 20 18 21 1 21 19 22 1 22 22 23 1 23 22 24 1 24 23 25 1 25 24 26 1 26 25 27 2 27 25 28 1 28 26 29 2 29 26 30 1 30 30 31 1 31 31 32 1 32 32 33 1 33 1 34 1 34 2 35 1 35 2 36 1 36 3 37 1 37 3 38 1 38 4 39 1 39 7 40 1 40 7 41 1 41 9 42 1 42 9 43 1 43 10 44 1 44 10 45 1 45 12 46 1 46 12 47 1 47 14 48 1 48 16 49 1 49 16 50 1 50 17 51 1 51 17 52 1 52 19 53 1 53 19 54 1 54 21 55 1 55 23 56 1 56 23 57 1 57 24 58 1 58 24 59 1 59 28 60 1 60 30 61 1 61 31 62 1 62 31 63 1 63 32 64 1 64 32 65 1 65 33 66 1 @SUBSTRUCTURE 1 noname 1