@MOLECULE 151010 56 61 1 SMALL USER_CHARGES @ATOM 1 O1 1.9472 -2.9302 -0.8745 O.3 1 noname -0.3783 2 C1 2.1311 -1.5336 -0.5157 C.3 1 noname 0.0625 3 C2 1.0754 -3.1929 -2.0126 C.3 1 noname 0.0599 4 C3 0.7623 -0.8268 -0.2338 C.3 1 noname 0.0366 5 C4 -0.2255 -2.3312 -2.0438 C.3 1 noname 0.0285 6 N1 -0.3668 -1.5860 -0.8071 N.3 1 noname -0.0774 7 C5 0.7528 -0.5118 1.2794 C.3 1 noname -0.0469 8 C6 -1.5647 -1.7900 -0.1854 C.2 1 noname 0.0706 9 N2 -1.7148 -2.9800 0.4378 N.2 1 noname -0.2684 10 C7 -2.6554 -0.9187 -0.1199 C.2 1 noname -0.0240 11 C8 -2.8197 -3.3922 1.1171 C.2 1 noname 0.0823 12 N3 -2.8343 0.2951 -0.6150 N.2 1 noname -0.2206 13 C9 -3.7942 -1.3292 0.5562 C.2 1 noname 0.1125 14 N4 -3.8853 -2.5396 1.1663 N.2 1 noname -0.2603 15 N5 -2.7314 -4.6255 1.6899 N.3 1 noname -0.0568 16 C10 -4.0936 0.6293 -0.2454 C.2 1 noname -0.0265 17 N6 -4.6854 -0.3556 0.4712 N.3 1 noname 0.0229 18 C11 -3.7046 -5.6446 1.3865 C.3 1 noname 0.0296 19 C12 -1.5776 -4.9357 2.5060 C.3 1 noname 0.0296 20 C13 -4.7161 1.8548 -0.5693 C.2 1 noname -0.0038 21 C14 -3.0376 -7.0303 1.0984 C.3 1 noname 0.0600 22 C15 -0.7822 -6.0711 1.7981 C.3 1 noname 0.0600 23 C16 -6.0556 2.1405 -0.1434 C.2 1 noname -0.0145 24 C17 -4.0273 2.8504 -1.3328 C.2 1 noname -0.0250 25 O2 -1.5762 -7.0532 1.0596 O.3 1 noname -0.3786 26 C18 -6.6610 3.3639 -0.4714 C.2 1 noname -0.0814 27 C19 -6.9929 1.3973 0.6040 C.2 1 noname -0.0316 28 C20 -4.6501 4.0906 -1.6616 C.2 1 noname -0.0407 29 N7 -7.9111 3.3755 0.0480 N.3 1 noname -0.0765 30 C21 -5.9771 4.3584 -1.2318 C.2 1 noname -0.0372 31 C22 -8.1245 2.2024 0.6960 C.2 1 noname -0.1104 32 H1 2.6911 -1.5546 0.4192 H 1 noname 0.0582 33 H2 2.5662 -1.0704 -1.4014 H 1 noname 0.0582 34 H3 1.6695 -2.9050 -2.8799 H 1 noname 0.0580 35 H4 0.7675 -4.2304 -1.8830 H 1 noname 0.0580 36 H5 0.5760 0.1056 -0.7668 H 1 noname 0.0492 37 H6 -0.1082 -1.5769 -2.8220 H 1 noname 0.0459 38 H7 -1.0766 -3.0116 -2.0682 H 1 noname 0.0459 39 H8 0.7492 -1.4439 1.8445 H 1 noname 0.0247 40 H9 1.6412 0.0653 1.5360 H 1 noname 0.0247 41 H10 -0.1387 0.0653 1.5248 H 1 noname 0.0247 42 H11 -5.6146 -0.3626 0.8670 H 1 noname 0.1559 43 H12 -4.2938 -5.7439 2.2982 H 1 noname 0.0459 44 H13 -4.1792 -5.3076 0.4649 H 1 noname 0.0459 45 H14 -0.9624 -4.0359 2.5069 H 1 noname 0.0459 46 H15 -1.9720 -5.3271 3.4437 H 1 noname 0.0459 47 H16 -3.2870 -7.6774 1.9394 H 1 noname 0.0580 48 H17 -3.3305 -7.3133 0.0874 H 1 noname 0.0580 49 H18 -0.1735 -5.5923 1.0311 H 1 noname 0.0580 50 H19 -0.3061 -6.6546 2.5861 H 1 noname 0.0580 51 H20 -3.0085 2.6603 -1.6704 H 1 noname 0.0630 52 H21 -6.8679 0.4001 1.0261 H 1 noname 0.0643 53 H22 -4.1096 4.8369 -2.2438 H 1 noname 0.0623 54 H23 -8.5739 4.1331 -0.0342 H 1 noname 0.1522 55 H24 -6.4590 5.3042 -1.4796 H 1 noname 0.0642 56 H25 -9.0532 1.9482 1.2069 H 1 noname 0.0789 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 2 15 11 15 1 16 12 16 2 17 13 17 1 18 13 14 1 19 15 18 1 20 15 19 1 21 16 20 1 22 16 17 1 23 18 21 1 24 19 22 1 25 20 23 2 26 20 24 1 27 21 25 1 28 22 25 1 29 23 26 1 30 23 27 1 31 24 28 2 32 26 29 1 33 26 30 2 34 27 31 2 35 28 30 1 36 29 31 1 37 2 32 1 38 2 33 1 39 3 34 1 40 3 35 1 41 4 36 1 42 5 37 1 43 5 38 1 44 7 39 1 45 7 40 1 46 7 41 1 47 17 42 1 48 18 43 1 49 18 44 1 50 19 45 1 51 19 46 1 52 21 47 1 53 21 48 1 54 22 49 1 55 22 50 1 56 24 51 1 57 27 52 1 58 28 53 1 59 29 54 1 60 30 55 1 61 31 56 1 @SUBSTRUCTURE 1 noname 1