@MOLECULE DB02015 53 55 1 SMALL USER_CHARGES @ATOM 1 O1 2.2027 -1.3801 2.4775 O.2 1 noname -0.2751 2 C1 1.9953 -0.8906 1.3462 C.2 1 noname 0.0906 3 N1 3.0495 -0.4795 0.5683 N.3 1 noname 0.0505 4 C2 0.6651 -0.7565 0.8576 C.2 1 noname 0.0929 5 C3 2.9018 0.0689 -0.6755 C.2 1 noname -0.0797 6 N2 -0.4612 -1.1293 1.4875 N.2 1 noname -0.1926 7 C4 0.5628 -0.2332 -0.4624 C.2 1 noname 0.0063 8 N3 1.6434 0.1710 -1.1885 N.2 1 noname -0.2164 9 N4 3.9652 0.4943 -1.3709 N.3 1 noname -0.1236 10 C5 -1.6442 -1.0850 0.9454 C.2 1 noname 0.0438 11 N5 -0.6706 -0.1556 -1.0388 N.3 1 noname -0.1030 12 C6 -1.8877 -0.5965 -0.4119 C.3 1 noname 0.0413 13 C7 -2.7615 -1.5365 1.7153 C.3 1 noname 0.0399 14 N6 -2.9578 -2.9152 1.4949 N.3 1 noname -0.1386 15 C8 -4.0047 -3.3383 2.2164 C.2 1 noname -0.0170 16 C9 -4.3930 -4.6719 2.1618 C.2 1 noname -0.0532 17 C10 -4.7025 -2.4436 3.0193 C.2 1 noname -0.0532 18 C11 -5.4790 -5.1107 2.9102 C.2 1 noname -0.0196 19 C12 -5.7885 -2.8825 3.7677 C.2 1 noname -0.0196 20 C13 -6.1767 -4.2160 3.7131 C.2 1 noname -0.0444 21 C14 -7.2628 -4.6549 4.4615 C.2 1 noname 0.0076 22 O2 -7.8902 -3.8503 5.1836 O.2 1 noname -0.2962 23 N7 -7.6370 -5.9405 4.4089 N.3 1 noname -0.0694 24 C15 -8.7387 -6.3857 5.1681 C.3 1 noname 0.1007 25 C16 -8.9419 -7.8133 4.9398 C.2 1 noname 0.1440 26 C17 -9.9929 -5.6180 4.7455 C.3 1 noname -0.0184 27 O3 -8.8783 -8.6146 5.8971 O.2 1 noname -0.2494 28 O4 -9.1987 -8.2680 3.6949 O.3 1 noname -0.2138 29 C18 -11.1882 -6.1010 5.5693 C.3 1 noname 0.0355 30 C19 -12.3850 -5.3685 5.1661 C.2 1 noname 0.1348 31 O5 -13.4807 -5.6094 5.7174 O.2 1 noname -0.2559 32 O6 -12.3084 -4.4308 4.1978 O.3 1 noname -0.2189 33 H1 3.9859 -0.5864 0.9313 H 1 noname 0.1400 34 H2 4.6909 -0.1575 -1.6330 H 1 noname 0.1268 35 H3 4.0412 1.4667 -1.6330 H 1 noname 0.1268 36 H4 -0.6831 0.2440 -1.9663 H 1 noname 0.1301 37 H5 -2.2341 -1.4505 -0.9939 H 1 noname 0.0496 38 H6 -2.5157 0.2894 -0.3172 H 1 noname 0.0496 39 H7 -2.4910 -1.4257 2.7654 H 1 noname 0.0495 40 H8 -3.6441 -1.0309 1.3236 H 1 noname 0.0495 41 H9 -2.4170 -3.5228 0.8961 H 1 noname 0.1285 42 H10 -3.8458 -5.3735 1.5321 H 1 noname 0.0639 43 H11 -4.3980 -1.3979 3.0621 H 1 noname 0.0639 44 H12 -5.7835 -6.1565 2.8674 H 1 noname 0.0631 45 H13 -6.3357 -2.1809 4.3974 H 1 noname 0.0631 46 H14 -7.1033 -6.5572 3.8132 H 1 noname 0.1322 47 H15 -8.4748 -6.2264 6.2136 H 1 noname 0.0578 48 H16 -9.8278 -4.5742 5.0127 H 1 noname 0.0293 49 H17 -10.1942 -5.8901 3.7094 H 1 noname 0.0293 50 H18 -9.1980 -9.2280 3.6984 H 1 noname 0.2213 51 H19 -11.3710 -7.1425 5.3048 H 1 noname 0.0373 52 H20 -11.0046 -5.8267 6.6081 H 1 noname 0.0373 53 H21 -12.2405 -4.8598 3.3417 H 1 noname 0.2213 @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 13 14 1 16 14 15 1 17 15 16 2 18 15 17 1 19 16 18 1 20 17 19 2 21 18 20 2 22 19 20 1 23 20 21 1 24 21 22 2 25 21 23 1 26 24 23 1 27 24 25 1 28 24 26 1 29 25 27 2 30 25 28 1 31 26 29 1 32 29 30 1 33 30 31 2 34 30 32 1 35 3 33 1 36 9 34 1 37 9 35 1 38 11 36 1 39 12 37 1 40 12 38 1 41 13 39 1 42 13 40 1 43 14 41 1 44 16 42 1 45 17 43 1 46 18 44 1 47 19 45 1 48 23 46 1 49 24 47 1 50 26 48 1 51 26 49 1 52 28 50 1 53 29 51 1 54 29 52 1 55 32 53 1 @SUBSTRUCTURE 1 noname 1