@MOLECULE DB02600 44 44 1 SMALL USER_CHARGES @ATOM 1 O1 0.0544 0.7779 3.3478 O.2 1 noname -0.2606 2 C1 -0.5243 0.1629 2.4261 C.2 1 noname 0.0953 3 O2 -1.8595 -0.0297 2.4774 O.3 1 noname -0.2199 4 C2 0.1913 -0.3123 1.3717 C.2 1 noname 0.0648 5 C3 1.3000 0.3651 1.0180 C.2 1 noname -0.0028 6 C4 -0.3049 -1.5233 0.7081 C.3 1 noname -0.0046 7 C5 2.1898 -0.0174 -0.0761 C.3 1 noname 0.1008 8 C6 0.7350 -2.1803 -0.2515 C.3 1 noname 0.0339 9 O3 3.4521 -0.3979 0.4514 O.3 1 noname -0.3685 10 C7 1.6446 -1.1573 -0.9960 C.3 1 noname 0.0977 11 N1 1.5687 -3.1165 0.5007 N.3 1 noname -0.3254 12 C8 4.0172 0.6944 1.1613 C.3 1 noname 0.0580 13 N2 0.9496 -0.6056 -2.0464 N.2 1 noname -0.2274 14 C9 5.3772 0.2844 1.7297 C.3 1 noname -0.0296 15 C10 4.1977 1.8808 0.2123 C.3 1 noname -0.0296 16 C11 1.3263 -0.8238 -3.2447 C.2 1 noname 0.0178 17 C12 5.1967 -0.9020 2.6788 C.3 1 noname -0.0629 18 C13 4.8066 3.0578 0.9772 C.3 1 noname -0.0629 19 O4 2.3835 -1.5793 -3.4770 O.3 1 noname -0.2661 20 C14 0.6035 -0.2501 -4.3371 C.3 1 noname -0.0002 21 H1 -2.1419 -0.0704 3.3940 H 1 noname 0.2216 22 H2 1.4818 1.2462 1.6335 H 1 noname 0.0608 23 H3 -0.4826 -2.2300 1.5187 H 1 noname 0.0334 24 H4 -1.1360 -1.1804 0.0919 H 1 noname 0.0334 25 H5 2.3296 0.9027 -0.6435 H 1 noname 0.0672 26 H6 0.1906 -2.7560 -1.0001 H 1 noname 0.0489 27 H7 2.4723 -1.6796 -1.4757 H 1 noname 0.0599 28 H8 1.2036 -4.0216 0.7606 H 1 noname 0.1187 29 H9 2.5099 -2.8581 0.7606 H 1 noname 0.1187 30 H10 3.3069 0.9244 1.9554 H 1 noname 0.0603 31 H11 5.9745 -0.0720 0.8905 H 1 noname 0.0290 32 H12 5.7305 1.1199 2.3341 H 1 noname 0.0290 33 H13 4.9315 1.5776 -0.5345 H 1 noname 0.0290 34 H14 3.1997 2.1900 -0.0984 H 1 noname 0.0290 35 H15 5.2497 -0.5535 3.7102 H 1 noname 0.0231 36 H16 4.2260 -1.3649 2.5011 H 1 noname 0.0231 37 H17 5.9857 -1.6327 2.5011 H 1 noname 0.0231 38 H18 4.7151 2.8809 2.0488 H 1 noname 0.0231 39 H19 5.8597 3.1565 0.7138 H 1 noname 0.0231 40 H20 4.2787 3.9743 0.7138 H 1 noname 0.0231 41 H21 2.7694 -1.8551 -2.6424 H 1 noname 0.2195 42 H22 0.1923 -1.0457 -4.9585 H 1 noname 0.0317 43 H23 -0.2086 0.3663 -3.9517 H 1 noname 0.0317 44 H24 1.2758 0.3663 -4.9339 H 1 noname 0.0317 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 1 11 8 10 1 12 9 12 1 13 10 13 1 14 12 14 1 15 12 15 1 16 13 16 2 17 14 17 1 18 15 18 1 19 16 19 1 20 16 20 1 21 3 21 1 22 5 22 1 23 6 23 1 24 6 24 1 25 7 25 1 26 8 26 1 27 10 27 1 28 11 28 1 29 11 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 20 42 1 43 20 43 1 44 20 44 1 @SUBSTRUCTURE 1 noname 1