@MOLECULE DB04610 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 1.6565 -0.3095 1.5451 O.2 1 noname -0.2751 2 C1 1.5392 -0.6241 0.3410 C.2 1 noname 0.0908 3 N1 2.6095 -0.5048 -0.5109 N.3 1 noname 0.0505 4 C2 0.2954 -1.1080 -0.1541 C.2 1 noname 0.0942 5 C3 2.5568 -0.8241 -1.8394 C.2 1 noname -0.0797 6 N2 -0.8294 -1.2991 0.5548 N.2 1 noname -0.1865 7 C4 0.3029 -1.4803 -1.5282 C.2 1 noname 0.0077 8 N3 1.3922 -1.3304 -2.3338 N.2 1 noname -0.2161 9 N4 3.6211 -0.6440 -2.6333 N.3 1 noname -0.1236 10 C5 -1.9060 -1.8500 0.0726 C.2 1 noname 0.0554 11 N5 -0.8235 -2.0365 -2.0587 N.3 1 noname -0.0991 12 C6 -2.0241 -2.3037 -1.3132 C.3 1 noname 0.0624 13 C7 -3.0293 -2.0202 0.9410 C.3 1 noname 0.0834 14 C8 -2.3144 -3.8058 -1.3351 C.3 1 noname -0.0252 15 C9 -3.2328 -1.6544 -1.9902 C.3 1 noname -0.0409 16 O2 -2.6592 -2.8426 2.0379 O.3 1 noname -0.3902 17 C10 -1.1714 -4.5562 -0.6484 C.3 1 noname 0.0066 18 C11 -1.4484 -5.9895 -0.6693 C.2 1 noname -0.0578 19 C12 -0.5457 -6.8801 -0.1002 C.2 1 noname -0.0650 20 C13 -2.6148 -6.4634 -1.2584 C.2 1 noname -0.0650 21 C14 -0.8093 -8.2448 -0.1201 C.2 1 noname -0.0635 22 C15 -2.8785 -7.8281 -1.2783 C.2 1 noname -0.0635 23 C16 -1.9757 -8.7187 -0.7091 C.2 1 noname -0.0694 24 H1 3.4844 -0.1630 -0.1396 H 1 noname 0.1400 25 H2 4.1681 -1.4385 -2.9326 H 1 noname 0.1268 26 H3 3.8763 0.2863 -2.9326 H 1 noname 0.1268 27 H4 -0.7662 -2.2593 -3.0421 H 1 noname 0.1307 28 H5 -3.2638 -1.0382 1.3519 H 1 noname 0.0628 29 H6 -3.7840 -2.5702 0.3788 H 1 noname 0.0628 30 H7 -3.2047 -3.9632 -0.7262 H 1 noname 0.0293 31 H8 -2.3083 -4.1122 -2.3811 H 1 noname 0.0293 32 H9 -3.9204 -1.2850 -1.2293 H 1 noname 0.0253 33 H10 -2.8984 -0.8238 -2.6117 H 1 noname 0.0253 34 H11 -3.7408 -2.3918 -2.6117 H 1 noname 0.0253 35 H12 -2.7434 -3.7658 1.7885 H 1 noname 0.2105 36 H13 -0.2752 -4.4152 -1.2526 H 1 noname 0.0316 37 H14 -1.1715 -4.2661 0.4023 H 1 noname 0.0316 38 H15 0.3690 -6.5085 0.3617 H 1 noname 0.0625 39 H16 -3.3227 -5.7650 -1.7047 H 1 noname 0.0625 40 H17 -0.1015 -8.9432 0.3262 H 1 noname 0.0622 41 H18 -3.7931 -8.1997 -1.7402 H 1 noname 0.0622 42 H19 -2.1825 -9.7888 -0.7247 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 8 1 12 10 12 1 13 10 13 1 14 11 12 1 15 12 14 1 16 12 15 1 17 13 16 1 18 14 17 1 19 17 18 1 20 18 19 2 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 22 23 1 26 3 24 1 27 9 25 1 28 9 26 1 29 11 27 1 30 13 28 1 31 13 29 1 32 14 30 1 33 14 31 1 34 15 32 1 35 15 33 1 36 15 34 1 37 16 35 1 38 17 36 1 39 17 37 1 40 19 38 1 41 20 39 1 42 21 40 1 43 22 41 1 44 23 42 1 @SUBSTRUCTURE 1 noname 1