@MOLECULE DB02077 45 45 1 SMALL USER_CHARGES @ATOM 1 O1 -2.4354 -1.2548 -10.9706 O.2 1 noname -0.1318 2 N1 -2.4825 -0.7317 -9.9307 N.2 1 noname -0.0127 3 O2 -2.7546 -1.4057 -8.8954 O.3 1 noname -0.1318 4 N2 -2.2632 0.5005 -9.8376 N.3 1 noname 0.1145 5 C1 -2.3691 0.8694 -8.5851 C.2 1 noname -0.0629 6 N3 -2.7535 2.0509 -8.2988 N.2 1 noname -0.2555 7 N4 -2.0800 0.0244 -7.6266 N.3 1 noname -0.1099 8 C2 -2.2697 0.6487 -6.3767 C.3 1 noname 0.0025 9 C3 -1.9320 -0.3382 -5.2573 C.3 1 noname -0.0382 10 C4 -2.1379 0.3391 -3.9009 C.3 1 noname -0.0282 11 C5 -1.8003 -0.6477 -2.7816 C.3 1 noname 0.0789 12 N5 -2.6746 -1.8152 -2.8810 N.3 1 noname -0.3203 13 C6 -1.9967 -0.0014 -1.4873 C.2 1 noname 0.0470 14 O3 -3.1093 -0.0624 -0.9207 O.2 1 noname -0.2907 15 N6 -0.9844 0.6572 -0.9067 N.3 1 noname -0.0717 16 C7 -1.1821 1.3075 0.3955 C.3 1 noname 0.0285 17 C8 0.1231 1.3372 1.2022 C.3 1 noname 0.0119 18 C9 -1.4941 2.8006 0.2753 C.3 1 noname -0.0121 19 N7 -0.2171 2.2613 2.2966 N.3 1 noname -0.3046 20 C10 -1.0597 3.3011 1.6590 C.3 1 noname 0.0827 21 C11 -2.2412 3.5423 2.4822 C.2 1 noname 0.0411 22 O4 -2.4642 4.6857 2.9355 O.2 1 noname -0.2925 23 N8 -3.0863 2.5380 2.7518 N.3 1 noname -0.0853 24 H1 -2.0415 1.0889 -10.6279 H 1 noname 0.1636 25 H2 -2.7889 2.1596 -7.2953 H 1 noname 0.1899 26 H3 -1.7724 -0.9192 -7.8139 H 1 noname 0.1306 27 H4 -1.5420 1.4595 -6.3457 H 1 noname 0.0432 28 H5 -3.3356 0.8706 -6.3239 H 1 noname 0.0432 29 H6 -2.6612 -1.1461 -5.3195 H 1 noname 0.0280 30 H7 -0.8676 -0.5571 -5.3413 H 1 noname 0.0280 31 H8 -1.4088 1.1470 -3.8387 H 1 noname 0.0288 32 H9 -3.2024 0.5581 -3.8169 H 1 noname 0.0288 33 H10 -0.7667 -0.9895 -2.8370 H 1 noname 0.0559 34 H11 -3.6768 -1.6942 -2.9153 H 1 noname 0.1191 35 H12 -2.2765 -2.7428 -2.9153 H 1 noname 0.1191 36 H13 -0.1170 0.6632 -1.4241 H 1 noname 0.1314 37 H14 -1.9936 0.7130 0.8151 H 1 noname 0.0483 38 H15 0.2919 0.3528 1.6387 H 1 noname 0.0444 39 H16 0.9009 1.8070 0.6001 H 1 noname 0.0444 40 H17 -0.8319 3.2334 -0.4745 H 1 noname 0.0304 41 H18 -2.5735 2.9225 0.1846 H 1 noname 0.0304 42 H19 0.0638 2.1967 3.2647 H 1 noname 0.1230 43 H20 -0.5030 4.2366 1.6035 H 1 noname 0.0562 44 H21 -4.0741 2.7228 2.8535 H 1 noname 0.1271 45 H22 -2.7356 1.5963 2.8535 H 1 noname 0.1271 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 11 13 1 13 13 14 2 14 13 15 1 15 16 15 1 16 16 17 1 17 16 18 1 18 17 19 1 19 18 20 1 20 19 20 1 21 20 21 1 22 21 22 2 23 21 23 1 24 4 24 1 25 6 25 1 26 7 26 1 27 8 27 1 28 8 28 1 29 9 29 1 30 9 30 1 31 10 31 1 32 10 32 1 33 11 33 1 34 12 34 1 35 12 35 1 36 15 36 1 37 16 37 1 38 17 38 1 39 17 39 1 40 18 40 1 41 18 41 1 42 19 42 1 43 20 43 1 44 23 44 1 45 23 45 1 @SUBSTRUCTURE 1 noname 1