@MOLECULE DB01408 55 55 1 SMALL USER_CHARGES @ATOM 1 O1 -2.9051 -0.9859 2.3790 O.2 1 noname -0.2485 2 C1 -2.6817 0.1805 1.9891 C.2 1 noname 0.0651 3 O2 -2.5328 1.1760 2.8887 O.3 1 noname -0.1459 4 N1 -2.5900 0.4428 0.6782 N.3 1 noname -0.0295 5 C2 -2.2916 2.4358 2.4677 C.2 1 noname 0.0239 6 C3 -3.3187 -0.3310 -0.2482 C.3 1 noname -0.0037 7 C4 -1.7647 1.4925 0.2254 C.3 1 noname -0.0037 8 C5 -2.7342 3.5170 3.2207 C.2 1 noname 0.0272 9 C6 -1.6005 2.6516 1.2811 C.2 1 noname -0.0052 10 C7 -2.4858 4.8141 2.7872 C.2 1 noname 0.0239 11 C8 -1.3521 3.9487 0.8476 C.2 1 noname -0.0154 12 O3 -2.9157 5.8643 3.5185 O.3 1 noname -0.1459 13 C9 -1.7947 5.0300 1.6006 C.2 1 noname -0.0052 14 C10 -0.6262 4.1754 -0.3988 C.3 1 noname 0.0917 15 C11 -3.2405 7.0239 2.9085 C.2 1 noname 0.0651 16 O4 -1.5475 4.2450 -1.4771 O.3 1 noname -0.3870 17 C12 0.1497 5.4908 -0.3051 C.3 1 noname 0.0260 18 O5 -3.6386 7.9962 3.5856 O.2 1 noname -0.2485 19 N2 -3.1363 7.1326 1.5769 N.3 1 noname -0.0295 20 N3 0.8765 5.7178 -1.5531 N.3 1 noname -0.3091 21 C13 -3.4756 8.3438 0.9398 C.3 1 noname -0.0037 22 C14 -2.6873 6.0358 0.8131 C.3 1 noname -0.0037 23 C15 1.6179 6.9747 -1.4636 C.3 1 noname 0.0099 24 C16 2.3786 7.2123 -2.7697 C.3 1 noname -0.0474 25 C17 0.6405 8.1275 -1.2257 C.3 1 noname -0.0474 26 C18 2.6105 6.8997 -0.3017 C.3 1 noname -0.0474 27 H1 -3.9694 -1.0219 0.2877 H 1 noname 0.0400 28 H2 -3.9229 0.3256 -0.8743 H 1 noname 0.0400 29 H3 -2.6271 -0.8948 -0.8743 H 1 noname 0.0400 30 H4 -1.3481 2.0225 1.0819 H 1 noname 0.0400 31 H5 -0.9544 1.0833 -0.3779 H 1 noname 0.0400 32 H6 -2.3537 2.1833 -0.3779 H 1 noname 0.0400 33 H7 -3.2761 3.3478 4.1512 H 1 noname 0.0678 34 H8 -1.2534 1.8037 0.6906 H 1 noname 0.0654 35 H9 -1.5999 6.0471 1.2606 H 1 noname 0.0654 36 H10 0.0186 3.3182 -0.5924 H 1 noname 0.0665 37 H11 -1.7839 3.3567 -1.7539 H 1 noname 0.2109 38 H12 -0.5792 6.2979 -0.2311 H 1 noname 0.0458 39 H13 0.9094 5.3701 0.4671 H 1 noname 0.0458 40 H14 0.8678 5.1016 -2.3533 H 1 noname 0.1228 41 H15 -3.6883 9.1031 1.6923 H 1 noname 0.0400 42 H16 -2.6434 8.6724 0.3172 H 1 noname 0.0400 43 H17 -4.3573 8.1922 0.3172 H 1 noname 0.0400 44 H18 -2.3606 5.2379 1.4800 H 1 noname 0.0400 45 H19 -3.5007 5.6736 0.1843 H 1 noname 0.0400 46 H20 -1.8534 6.3480 0.1843 H 1 noname 0.0400 47 H21 2.6395 6.2535 -3.2177 H 1 noname 0.0249 48 H22 1.7500 7.7763 -3.4588 H 1 noname 0.0249 49 H23 3.2881 7.7763 -2.5630 H 1 noname 0.0249 50 H24 0.5117 8.2794 -0.1540 H 1 noname 0.0249 51 H25 1.0355 9.0377 -1.6768 H 1 noname 0.0249 52 H26 -0.3221 7.8866 -1.6768 H 1 noname 0.0249 53 H27 2.8135 5.8554 -0.0641 H 1 noname 0.0249 54 H28 3.5393 7.3951 -0.5847 H 1 noname 0.0249 55 H29 2.1859 7.3951 0.5715 H 1 noname 0.0249 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 8 10 1 10 9 11 2 11 10 12 1 12 10 13 2 13 11 14 1 14 11 13 1 15 12 15 1 16 14 16 1 17 14 17 1 18 15 18 2 19 15 19 1 20 17 20 1 21 19 21 1 22 19 22 1 23 20 23 1 24 23 24 1 25 23 25 1 26 23 26 1 27 6 27 1 28 6 28 1 29 6 29 1 30 7 30 1 31 7 31 1 32 7 32 1 33 8 33 1 34 9 34 1 35 13 35 1 36 14 36 1 37 16 37 1 38 17 38 1 39 17 39 1 40 20 40 1 41 21 41 1 42 21 42 1 43 21 43 1 44 22 44 1 45 22 45 1 46 22 46 1 47 24 47 1 48 24 48 1 49 24 49 1 50 25 50 1 51 25 51 1 52 25 52 1 53 26 53 1 54 26 54 1 55 26 55 1 @SUBSTRUCTURE 1 noname 1