@MOLECULE DB00807 47 47 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3875 -1.6507 0.2015 O.2 1 noname -0.2585 2 C1 -0.1603 -1.4138 0.2179 C.2 1 noname 0.0852 3 O2 0.7198 -2.4231 0.3890 O.3 1 noname -0.2067 4 C2 0.2983 -0.1111 0.0601 C.2 1 noname -0.0189 5 C3 0.3521 -3.5644 1.1496 C.3 1 noname 0.0695 6 C4 1.6629 0.1524 0.0783 C.2 1 noname -0.0059 7 C5 -0.6079 0.9281 -0.1161 C.2 1 noname -0.0270 8 C6 1.5216 -4.5502 1.1877 C.3 1 noname 0.0224 9 C7 2.1215 1.4550 -0.0795 C.2 1 noname 0.0099 10 C8 -0.1494 2.2308 -0.2739 C.2 1 noname -0.0166 11 N1 1.1430 -5.7254 1.9708 N.3 1 noname -0.3015 12 N2 3.4370 1.7090 -0.0619 N.3 1 noname -0.1421 13 C9 1.2153 2.4942 -0.2556 C.2 1 noname 0.0085 14 C10 2.2605 -6.6674 2.0073 C.3 1 noname -0.0046 15 C11 -0.0166 -6.3685 1.3550 C.3 1 noname -0.0046 16 O3 1.6606 3.7594 -0.4089 O.3 1 noname -0.2700 17 C12 3.4741 -5.9944 2.6517 C.3 1 noname -0.0524 18 C13 -0.4127 -7.5983 2.1745 C.3 1 noname -0.0524 19 C14 1.7644 4.3821 0.8630 C.3 1 noname 0.0532 20 C15 2.2691 5.8160 0.6893 C.3 1 noname -0.0319 21 C16 2.3810 6.4868 2.0598 C.3 1 noname -0.0632 22 H1 0.1864 -3.1978 2.1626 H 1 noname 0.0586 23 H2 -0.4645 -4.0305 0.5982 H 1 noname 0.0586 24 H3 2.3735 -0.6625 0.2165 H 1 noname 0.0648 25 H4 -1.6780 0.7215 -0.1304 H 1 noname 0.0632 26 H5 1.6843 -4.9069 0.1706 H 1 noname 0.0454 27 H6 2.3352 -4.0742 1.7350 H 1 noname 0.0454 28 H7 -0.8600 3.0457 -0.4121 H 1 noname 0.0650 29 H8 4.0987 0.9459 -0.0552 H 1 noname 0.1243 30 H9 3.7670 2.6636 -0.0552 H 1 noname 0.1243 31 H10 1.9475 -7.4792 2.6638 H 1 noname 0.0427 32 H11 2.5129 -6.8741 0.9672 H 1 noname 0.0427 33 H12 -0.8322 -5.6489 1.4267 H 1 noname 0.0427 34 H13 0.3176 -6.7180 0.3781 H 1 noname 0.0427 35 H14 3.3837 -6.0445 3.7368 H 1 noname 0.0243 36 H15 4.3831 -6.5079 2.3387 H 1 noname 0.0243 37 H16 3.5199 -4.9513 2.3387 H 1 noname 0.0243 38 H17 -0.3380 -7.3664 3.2369 H 1 noname 0.0243 39 H18 -1.4383 -7.8794 1.9352 H 1 noname 0.0243 40 H19 0.2559 -8.4251 1.9352 H 1 noname 0.0243 41 H20 0.7459 4.4270 1.2488 H 1 noname 0.0571 42 H21 2.5267 3.8187 1.4012 H 1 noname 0.0571 43 H22 3.2807 5.7472 0.2891 H 1 noname 0.0287 44 H23 1.4999 6.3555 0.1367 H 1 noname 0.0287 45 H24 2.4442 5.7226 2.8344 H 1 noname 0.0231 46 H25 3.2762 7.1080 2.0883 H 1 noname 0.0231 47 H26 1.5022 7.1080 2.2331 H 1 noname 0.0231 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 2 10 8 11 1 11 9 12 1 12 9 13 2 13 10 13 1 14 11 14 1 15 11 15 1 16 13 16 1 17 14 17 1 18 15 18 1 19 16 19 1 20 19 20 1 21 20 21 1 22 5 22 1 23 5 23 1 24 6 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 10 28 1 29 12 29 1 30 12 30 1 31 14 31 1 32 14 32 1 33 15 33 1 34 15 34 1 35 17 35 1 36 17 36 1 37 17 37 1 38 18 38 1 39 18 39 1 40 18 40 1 41 19 41 1 42 19 42 1 43 20 43 1 44 20 44 1 45 21 45 1 46 21 46 1 47 21 47 1 @SUBSTRUCTURE 1 noname 1