@MOLECULE DB03269 45 46 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6228 3.9064 -4.8774 O.3 1 noname -0.3452 2 C1 -1.6026 5.1087 -4.0254 C.3 1 noname 0.1835 3 C2 -0.8453 2.7554 -4.4177 C.3 1 noname 0.0760 4 O2 -2.7139 5.9333 -4.3439 O.3 1 noname -0.3656 5 C3 -1.5343 4.9011 -2.4768 C.3 1 noname 0.1321 6 C4 -1.2451 2.3797 -2.9579 C.3 1 noname 0.0626 7 C5 -1.1051 1.5630 -5.3405 C.3 1 noname -0.0369 8 O3 -0.1869 5.0136 -2.0431 O.3 1 noname -0.3849 9 C6 -2.0472 3.4831 -2.1906 C.3 1 noname 0.1028 10 N1 -0.1071 1.8791 -2.1588 N.3 1 noname -0.3004 11 O4 -3.4213 3.3976 -2.5386 O.3 1 noname -0.3884 12 C7 -0.5261 1.3218 -0.8365 C.3 1 noname 0.0549 13 C8 -1.4222 0.1771 -1.0499 C.2 1 noname -0.0450 14 C9 0.7064 0.9993 0.0347 C.3 1 noname 0.1017 15 C10 -1.0260 -1.0985 -0.9857 C.2 1 noname -0.0320 16 O5 1.6232 2.0985 0.0126 O.3 1 noname -0.3882 17 C11 1.3586 -0.3131 -0.4784 C.3 1 noname 0.1116 18 C12 0.3442 -1.4925 -0.6615 C.3 1 noname 0.1059 19 C13 -1.9870 -2.1249 -1.2462 C.3 1 noname 0.0669 20 O6 2.3328 -0.6961 0.4712 O.3 1 noname -0.3872 21 O7 0.8243 -2.3488 -1.6838 O.3 1 noname -0.3857 22 O8 -2.6223 -2.4977 -0.0322 O.3 1 noname -0.3918 23 H1 -0.6909 5.6106 -4.3496 H 1 noname 0.0949 24 H2 0.2001 3.0588 -4.4738 H 1 noname 0.0618 25 H3 -3.1274 6.2401 -3.5336 H 1 noname 0.2134 26 H4 -2.0648 5.6612 -1.9032 H 1 noname 0.0682 27 H5 -1.8975 1.5117 -3.0524 H 1 noname 0.0520 28 H6 -1.2988 0.6742 -4.7400 H 1 noname 0.0257 29 H7 -1.9704 1.7722 -5.9695 H 1 noname 0.0257 30 H8 -0.2313 1.3932 -5.9695 H 1 noname 0.0257 31 H9 -0.1587 5.0160 -1.0835 H 1 noname 0.2108 32 H10 -2.0020 3.3075 -1.1158 H 1 noname 0.0647 33 H11 0.8497 1.9138 -2.4803 H 1 noname 0.1233 34 H12 -3.9523 3.3646 -1.7395 H 1 noname 0.2106 35 H13 -1.1330 2.0530 -0.3025 H 1 noname 0.0538 36 H14 -2.4827 0.2846 -1.2778 H 1 noname 0.0594 37 H15 0.4537 0.9172 1.0918 H 1 noname 0.0648 38 H16 1.8371 2.3549 0.9127 H 1 noname 0.2106 39 H17 1.8697 -0.1285 -1.4232 H 1 noname 0.0659 40 H18 0.2457 -2.0622 0.2625 H 1 noname 0.0677 41 H19 -2.7572 -1.6845 -1.8794 H 1 noname 0.0612 42 H20 -1.4327 -2.9983 -1.5898 H 1 noname 0.0612 43 H21 1.9874 -0.5603 1.3566 H 1 noname 0.2107 44 H22 0.7002 -3.2634 -1.4197 H 1 noname 0.2110 45 H23 -2.6553 -3.4551 0.0309 H 1 noname 0.2104 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 6 9 1 11 9 11 1 12 12 10 1 13 12 13 1 14 12 14 1 15 13 15 2 16 14 16 1 17 14 17 1 18 15 18 1 19 15 19 1 20 17 20 1 21 17 18 1 22 18 21 1 23 19 22 1 24 2 23 1 25 3 24 1 26 4 25 1 27 5 26 1 28 6 27 1 29 7 28 1 30 7 29 1 31 7 30 1 32 8 31 1 33 9 32 1 34 10 33 1 35 11 34 1 36 12 35 1 37 13 36 1 38 14 37 1 39 16 38 1 40 17 39 1 41 18 40 1 42 19 41 1 43 19 42 1 44 20 43 1 45 21 44 1 46 22 45 1 @SUBSTRUCTURE 1 noname 1