@MOLECULE 251607 58 63 1 SMALL USER_CHARGES @ATOM 1 S1 -4.9165 -0.9103 3.0795 S 1 noname 0.0495 2 O1 -4.9522 -0.5349 4.6242 O.2 1 noname -0.1896 3 O2 -3.6812 -0.1877 2.3869 O.2 1 noname -0.1896 4 C1 -4.7469 -2.6932 2.8992 C.3 1 noname 0.1277 5 C2 -6.4442 -0.3706 2.2954 C.3 1 noname 0.0469 6 C3 -4.6879 -2.9378 1.4648 C.2 1 noname 0.0574 7 C4 -6.0837 -3.2397 3.4849 C.3 1 noname -0.0016 8 C5 -3.3829 -3.0872 3.5446 C.3 1 noname -0.0016 9 N1 -3.9650 -3.9612 0.9569 N.2 1 noname -0.2332 10 C6 -5.3489 -2.0855 0.5748 C.2 1 noname 0.0541 11 C7 -5.8384 -3.8384 4.8972 C.3 1 noname 0.0488 12 C8 -3.5242 -4.5090 4.1490 C.3 1 noname 0.0488 13 C9 -3.7592 -4.2208 -0.3570 C.2 1 noname 0.0577 14 O3 -6.1832 -1.0622 1.0149 O.3 1 noname -0.2540 15 C10 -5.1346 -2.2990 -0.8074 C.2 1 noname 0.0734 16 O4 -4.6775 -4.7105 5.0189 O.3 1 noname -0.3811 17 N2 -4.3541 -3.3480 -1.2175 N.2 1 noname -0.2184 18 C11 -2.9712 -5.3492 -0.7514 C.2 1 noname 0.0016 19 C12 -7.4106 -0.9853 0.2500 C.3 1 noname 0.0719 20 N3 -5.7826 -1.4093 -1.6402 N.3 1 noname -0.0766 21 C13 -2.6553 -5.6368 -2.1120 C.2 1 noname 0.0149 22 C14 -2.4802 -6.2622 0.2435 C.2 1 noname -0.0209 23 C15 -7.0222 -0.7342 -1.2312 C.3 1 noname 0.0633 24 C16 -5.1844 -1.0626 -2.9045 C.3 1 noname 0.0286 25 C17 -1.8973 -6.7713 -2.4358 C.2 1 noname 0.0725 26 C18 -2.9449 -5.0123 -3.3232 C.2 1 noname -0.0266 27 C19 -1.7198 -7.4001 -0.1254 C.2 1 noname 0.0009 28 C20 -8.0969 -1.1840 -2.2513 C.3 1 noname 0.0650 29 C21 -6.2518 -0.8385 -4.0156 C.3 1 noname 0.0600 30 N4 -1.4553 -7.6146 -1.4513 N.2 1 noname -0.2410 31 N5 -1.7202 -6.8505 -3.7592 N.3 1 noname -0.0375 32 C22 -2.3486 -5.7941 -4.3138 C.2 1 noname -0.1124 33 O5 -7.6530 -1.0643 -3.6435 O.3 1 noname -0.3782 34 H1 -7.1747 -0.1125 3.0621 H 1 noname 0.0426 35 H2 -6.2450 0.5029 1.6746 H 1 noname 0.0426 36 H3 -6.8380 -1.1754 1.6746 H 1 noname 0.0426 37 H4 -6.7412 -2.3809 3.6203 H 1 noname 0.0313 38 H5 -6.3919 -4.0665 2.8450 H 1 noname 0.0313 39 H6 -2.6537 -3.1561 2.7374 H 1 noname 0.0313 40 H7 -3.2120 -2.4039 4.3765 H 1 noname 0.0313 41 H8 -5.6132 -3.0011 5.5577 H 1 noname 0.0567 42 H9 -6.6851 -4.4901 5.1126 H 1 noname 0.0567 43 H10 -3.6967 -5.1881 3.3140 H 1 noname 0.0567 44 H11 -2.6656 -4.6573 4.8039 H 1 noname 0.0567 45 H12 -7.8720 -1.9702 0.3209 H 1 noname 0.0589 46 H13 -7.9408 -0.1072 0.6187 H 1 noname 0.0589 47 H14 -2.6888 -6.0880 1.2991 H 1 noname 0.0646 48 H15 -6.8476 0.3410 -1.2719 H 1 noname 0.0520 49 H16 -4.6893 -0.1081 -2.7254 H 1 noname 0.0459 50 H17 -4.5969 -1.9374 -3.1832 H 1 noname 0.0459 51 H18 -3.5209 -4.0980 -3.4666 H 1 noname 0.0643 52 H19 -1.3389 -8.1093 0.6096 H 1 noname 0.0840 53 H20 -8.2561 -2.2512 -2.0973 H 1 noname 0.0583 54 H21 -8.9324 -0.4898 -2.1615 H 1 noname 0.0583 55 H22 -6.2147 0.2211 -4.2685 H 1 noname 0.0580 56 H23 -6.0596 -1.5889 -4.7825 H 1 noname 0.0580 57 H24 -1.2086 -7.5717 -4.2474 H 1 noname 0.1537 58 H25 -2.3709 -5.6035 -5.3868 H 1 noname 0.0789 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 4 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 1 13 10 14 1 14 10 15 2 15 11 16 1 16 12 16 1 17 13 17 2 18 13 18 1 19 14 19 1 20 15 20 1 21 15 17 1 22 18 21 2 23 18 22 1 24 23 19 1 25 20 24 1 26 23 20 1 27 21 25 1 28 21 26 1 29 22 27 2 30 23 28 1 31 24 29 1 32 25 30 2 33 25 31 1 34 26 32 2 35 27 30 1 36 28 33 1 37 29 33 1 38 31 32 1 39 5 34 1 40 5 35 1 41 5 36 1 42 7 37 1 43 7 38 1 44 8 39 1 45 8 40 1 46 11 41 1 47 11 42 1 48 12 43 1 49 12 44 1 50 19 45 1 51 19 46 1 52 22 47 1 53 23 48 1 54 24 49 1 55 24 50 1 56 26 51 1 57 27 52 1 58 28 53 1 59 28 54 1 60 29 55 1 61 29 56 1 62 31 57 1 63 32 58 1 @SUBSTRUCTURE 1 noname 1