@MOLECULE 251638 56 61 1 SMALL USER_CHARGES @ATOM 1 S1 -7.7196 -5.4234 -1.4993 S 1 noname 0.0494 2 O1 -7.6132 -4.8522 -2.9793 O.2 1 noname -0.1896 3 O2 -9.1678 -5.1207 -0.9171 O.2 1 noname -0.1896 4 C1 -6.4786 -4.6347 -0.4611 C.3 1 noname 0.1236 5 C2 -7.4414 -7.2017 -1.5211 C.3 1 noname 0.0469 6 C3 -5.1444 -4.5579 -1.0490 C.2 1 noname 0.0574 7 C4 -6.3720 -4.5276 1.0614 C.3 1 noname -0.0232 8 C5 -6.5833 -5.8926 0.4035 C.3 1 noname -0.0232 9 N1 -4.4093 -5.6712 -1.2554 N.2 1 noname -0.2329 10 C6 -4.5872 -3.3280 -1.4163 C.2 1 noname 0.0545 11 C7 -3.1796 -5.6896 -1.8580 C.2 1 noname 0.0578 12 O3 -5.3166 -2.1795 -1.2225 O.3 1 noname -0.2540 13 C8 -3.2656 -3.2996 -1.9665 C.2 1 noname 0.0735 14 N2 -2.6421 -4.4959 -2.2317 N.2 1 noname -0.2180 15 C9 -2.4354 -6.9068 -1.9954 C.2 1 noname 0.0100 16 C10 -4.5400 -1.0583 -0.7664 C.3 1 noname 0.0719 17 N3 -2.6015 -2.0627 -2.0277 N.3 1 noname -0.0766 18 C11 -1.1789 -7.0372 -2.6741 C.2 1 noname -0.0150 19 C12 -2.9365 -8.1119 -1.3803 C.2 1 noname 0.0158 20 C13 -3.2387 -0.8256 -1.5875 C.3 1 noname 0.0633 21 C14 -1.2018 -1.9733 -2.3891 C.3 1 noname 0.0286 22 C15 -0.5046 -8.2729 -2.7721 C.2 1 noname -0.0713 23 C16 -0.3592 -6.1301 -3.3588 C.2 1 noname -0.0328 24 C17 -2.2616 -9.3563 -1.4637 C.2 1 noname 0.0234 25 C18 -3.3116 0.0141 -2.9002 C.3 1 noname 0.0650 26 C19 -0.9159 -0.7975 -3.3555 C.3 1 noname 0.0600 27 N4 0.6281 -8.1416 -3.4738 N.3 1 noname -0.0811 28 C20 -1.0357 -9.4483 -2.1736 C.2 1 noname 0.0019 29 C21 0.7387 -6.8478 -3.8385 C.2 1 noname -0.1112 30 O4 -2.7834 -10.4505 -0.8696 O.3 1 noname -0.2748 31 O5 -2.0297 0.1332 -3.6121 O.3 1 noname -0.3782 32 C22 -3.6377 -11.1230 -1.7830 C.3 1 noname 0.0423 33 H1 -7.3833 -7.5729 -0.4979 H 1 noname 0.0426 34 H2 -8.2655 -7.6920 -2.0393 H 1 noname 0.0426 35 H3 -6.5069 -7.4169 -2.0393 H 1 noname 0.0426 36 H4 -5.3717 -4.3420 1.4526 H 1 noname 0.0290 37 H5 -7.2415 -4.1076 1.5671 H 1 noname 0.0290 38 H6 -7.5832 -6.3149 0.5033 H 1 noname 0.0290 39 H7 -5.7134 -6.5492 0.3888 H 1 noname 0.0290 40 H8 -5.1868 -0.1965 -0.9309 H 1 noname 0.0589 41 H9 -4.2414 -1.3303 0.2460 H 1 noname 0.0589 42 H10 -3.8734 -8.0805 -0.8240 H 1 noname 0.0658 43 H11 -2.6413 -0.3149 -0.8322 H 1 noname 0.0520 44 H12 -0.6841 -1.7593 -1.4541 H 1 noname 0.0459 45 H13 -0.9923 -2.8967 -2.9291 H 1 noname 0.0459 46 H14 -0.5417 -5.0639 -3.4933 H 1 noname 0.0643 47 H15 -3.9587 -0.5299 -3.5883 H 1 noname 0.0583 48 H16 -3.5605 1.0347 -2.6096 H 1 noname 0.0583 49 H17 -0.1592 -0.1814 -2.8699 H 1 noname 0.0580 50 H18 -0.7122 -1.2453 -4.3281 H 1 noname 0.0580 51 H19 1.2798 -8.8828 -3.6886 H 1 noname 0.1522 52 H20 -0.5133 -10.4013 -2.2573 H 1 noname 0.0670 53 H21 1.5708 -6.4511 -4.4201 H 1 noname 0.0789 54 H22 -4.3756 -11.7041 -1.2299 H 1 noname 0.0535 55 H23 -4.1471 -10.3914 -2.4101 H 1 noname 0.0535 56 H24 -3.0460 -11.7899 -2.4101 H 1 noname 0.0535 @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 8 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 13 14 1 19 15 18 2 20 15 19 1 21 20 16 1 22 17 21 1 23 20 17 1 24 18 22 1 25 18 23 1 26 19 24 2 27 20 25 1 28 21 26 1 29 22 27 1 30 22 28 2 31 23 29 2 32 24 30 1 33 24 28 1 34 25 31 1 35 26 31 1 36 27 29 1 37 30 32 1 38 5 33 1 39 5 34 1 40 5 35 1 41 7 36 1 42 7 37 1 43 8 38 1 44 8 39 1 45 16 40 1 46 16 41 1 47 19 42 1 48 20 43 1 49 21 44 1 50 21 45 1 51 23 46 1 52 25 47 1 53 25 48 1 54 26 49 1 55 26 50 1 56 27 51 1 57 28 52 1 58 29 53 1 59 32 54 1 60 32 55 1 61 32 56 1 @SUBSTRUCTURE 1 noname 1