@MOLECULE DB07463 48 50 1 SMALL USER_CHARGES @ATOM 1 S1 5.8048 -3.2041 -0.8256 S.3 1 noname -0.1614 2 C1 5.8007 -1.8776 0.3911 C.3 1 noname -0.0001 3 C2 6.0863 -4.7772 0.0028 C.3 1 noname -0.0067 4 C3 5.5614 -0.5405 -0.3131 C.3 1 noname 0.0079 5 C4 6.0897 -5.9048 -1.0314 C.3 1 noname -0.0444 6 C5 5.5580 0.5844 0.7186 C.3 1 noname 0.0716 7 C6 4.1554 -0.5132 -0.8822 C.3 1 noname 0.0048 8 C7 6.3290 -7.2419 -0.3273 C.3 1 noname -0.0554 9 O1 6.3281 1.6742 0.2332 O.3 1 noname -0.3913 10 C8 4.0905 0.9972 0.8063 C.3 1 noname 0.0251 11 N1 3.3635 -0.1618 0.2810 N.3 1 noname -0.2959 12 C9 6.3325 -8.3694 -1.3614 C.3 1 noname -0.0653 13 C10 1.9754 0.1081 -0.1165 C.3 1 noname 0.0270 14 C11 1.1238 0.4286 1.0404 C.2 1 noname 0.0107 15 C12 0.9462 -0.3565 2.1738 C.2 1 noname 0.0401 16 C13 0.4227 1.6118 1.2174 C.2 1 noname -0.0830 17 N2 1.4214 -1.5938 2.4958 N.2 1 noname -0.2505 18 C14 0.1261 0.4048 3.0108 C.2 1 noname 0.0117 19 N3 -0.1767 1.5772 2.4314 N.3 1 noname -0.0450 20 C15 1.0525 -2.1410 3.6965 C.2 1 noname 0.0206 21 C16 -0.2460 -0.1657 4.2503 C.2 1 noname 0.0333 22 N4 0.2331 -1.4205 4.5307 N.2 1 noname -0.2427 23 N5 -1.0326 0.4910 5.1137 N.3 1 noname -0.1119 24 H1 4.9360 -1.9875 1.0454 H 1 noname 0.0384 25 H2 6.7980 -1.7737 0.8186 H 1 noname 0.0384 26 H3 7.0956 -4.7958 0.4139 H 1 noname 0.0380 27 H4 5.2336 -5.0095 0.6407 H 1 noname 0.0380 28 H5 6.3285 -0.4193 -1.0779 H 1 noname 0.0351 29 H6 5.0860 -5.9470 -1.4542 H 1 noname 0.0275 30 H7 6.9480 -5.7332 -1.6811 H 1 noname 0.0275 31 H8 6.0212 0.3322 1.6726 H 1 noname 0.0617 32 H9 4.0778 0.3075 -1.5953 H 1 noname 0.0434 33 H10 3.8744 -1.5231 -1.1808 H 1 noname 0.0434 34 H11 7.3328 -7.1996 0.0955 H 1 noname 0.0264 35 H12 5.4707 -7.4134 0.3224 H 1 noname 0.0264 36 H13 6.6802 2.1725 0.9744 H 1 noname 0.2105 37 H14 3.8213 1.0992 1.8576 H 1 noname 0.0457 38 H15 3.9215 1.8250 0.1177 H 1 noname 0.0457 39 H16 6.3354 -9.3318 -0.8497 H 1 noname 0.0230 40 H17 5.4422 -8.2926 -1.9857 H 1 noname 0.0230 41 H18 7.2222 -8.2871 -1.9857 H 1 noname 0.0230 42 H19 2.0047 1.0067 -0.7327 H 1 noname 0.0482 43 H20 1.5907 -0.8241 -0.5302 H 1 noname 0.0482 44 H21 0.3536 2.4400 0.5121 H 1 noname 0.0793 45 H22 -0.7518 2.3024 2.8359 H 1 noname 0.1523 46 H23 1.4046 -3.1320 3.9830 H 1 noname 0.1062 47 H24 -0.7685 1.4099 5.4391 H 1 noname 0.1258 48 H25 -1.8896 0.0670 5.4391 H 1 noname 0.1258 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 1 12 10 11 1 13 11 13 1 14 13 14 1 15 14 15 1 16 14 16 2 17 15 17 2 18 15 18 1 19 16 19 1 20 17 20 1 21 18 21 2 22 18 19 1 23 20 22 2 24 21 23 1 25 21 22 1 26 2 24 1 27 2 25 1 28 3 26 1 29 3 27 1 30 4 28 1 31 5 29 1 32 5 30 1 33 6 31 1 34 7 32 1 35 7 33 1 36 8 34 1 37 8 35 1 38 9 36 1 39 10 37 1 40 10 38 1 41 12 39 1 42 12 40 1 43 12 41 1 44 13 42 1 45 13 43 1 46 16 44 1 47 19 45 1 48 20 46 1 49 23 47 1 50 23 48 1 @SUBSTRUCTURE 1 noname 1