@MOLECULE DB03355 51 53 1 SMALL USER_CHARGES @ATOM 1 S1 6.3618 1.5122 1.4094 S 1 noname 0.0398 2 O1 6.3358 1.7344 2.9836 O.2 1 noname -0.1309 3 O2 7.8146 1.8389 0.8520 O.2 1 noname -0.1309 4 O3 5.9729 -0.0951 1.0608 O.3 1 noname -0.1078 5 N1 5.2642 2.5089 0.6967 N.2 1 noname -0.0358 6 C1 4.6960 -0.1496 0.4421 C.3 1 noname 0.1009 7 C2 5.3012 3.7632 0.9225 C.2 1 noname 0.1046 8 C3 4.3439 -1.6047 0.1265 C.3 1 noname 0.1139 9 O4 6.2203 4.2620 1.7280 O.3 1 noname -0.2475 10 C4 4.3470 4.6297 0.3030 C.3 1 noname 0.0968 11 O5 4.3193 -2.3505 1.3191 O.3 1 noname -0.3483 12 C5 2.9382 -1.6705 -0.4746 C.3 1 noname 0.1127 13 N2 3.5752 5.3213 1.3341 N.3 1 noname -0.3188 14 C6 5.0783 5.6579 -0.5624 C.3 1 noname 0.0742 15 C7 3.4835 -3.4445 0.9823 C.3 1 noname 0.1590 16 O6 3.0273 -2.0074 -1.8511 O.3 1 noname -0.3873 17 C8 2.2746 -2.8143 0.2871 C.3 1 noname 0.1258 18 O7 4.1308 6.5183 -1.1776 O.3 1 noname -0.3912 19 C9 5.8861 4.9342 -1.6415 C.3 1 noname -0.0369 20 N3 3.2499 -4.2712 2.1254 N.3 1 noname 0.0257 21 O8 1.7234 -3.7413 -0.6367 O.3 1 noname -0.3857 22 C10 4.2257 -4.8571 2.8553 C.2 1 noname 0.1238 23 C11 2.0630 -4.5980 2.7208 C.2 1 noname -0.0362 24 N4 5.5857 -4.8751 2.7109 N.2 1 noname -0.2441 25 C12 3.5694 -5.4943 3.9186 C.2 1 noname 0.0254 26 N5 2.2532 -5.3457 3.8212 N.2 1 noname -0.2172 27 C13 6.3473 -5.5209 3.6553 C.2 1 noname 0.0503 28 C14 4.3561 -6.1484 4.8862 C.2 1 noname 0.0729 29 N6 5.7091 -6.1266 4.7107 N.2 1 noname -0.2575 30 N7 3.7988 -6.7669 5.9362 N.3 1 noname -0.1031 31 H1 3.9934 0.2126 1.1927 H 1 noname 0.0615 32 H2 4.8074 0.3833 -0.5022 H 1 noname 0.0615 33 H3 5.1025 -2.0575 -0.5119 H 1 noname 0.0657 34 H4 5.9576 4.1195 2.6403 H 1 noname 0.2196 35 H5 3.6726 3.9996 -0.2769 H 1 noname 0.0580 36 H6 2.3861 -0.7307 -0.4654 H 1 noname 0.0657 37 H7 3.8922 6.2116 1.6903 H 1 noname 0.1192 38 H8 2.7248 4.9087 1.6903 H 1 noname 0.1192 39 H9 5.7125 6.3072 0.0413 H 1 noname 0.0618 40 H10 3.9778 -4.1758 0.3428 H 1 noname 0.0853 41 H11 3.0335 -2.9626 -1.9471 H 1 noname 0.2106 42 H12 1.4284 -2.5497 0.9212 H 1 noname 0.0674 43 H13 3.6270 6.9758 -0.5004 H 1 noname 0.2105 44 H14 6.6178 4.2786 -1.1693 H 1 noname 0.0257 45 H15 5.2141 4.3413 -2.2620 H 1 noname 0.0257 46 H16 6.4019 5.6670 -2.2620 H 1 noname 0.0257 47 H17 1.2983 -4.4563 -0.1575 H 1 noname 0.2107 48 H18 1.0793 -4.2974 2.3601 H 1 noname 0.1016 49 H19 7.4335 -5.5521 3.5691 H 1 noname 0.1062 50 H20 4.3614 -6.9999 6.7420 H 1 noname 0.1258 51 H21 2.8162 -6.9999 5.9219 H 1 noname 0.1258 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 8 6 1 8 7 9 1 9 7 10 1 10 8 11 1 11 8 12 1 12 10 13 1 13 10 14 1 14 11 15 1 15 12 16 1 16 12 17 1 17 14 18 1 18 14 19 1 19 15 20 1 20 15 17 1 21 17 21 1 22 20 22 1 23 20 23 1 24 22 24 2 25 22 25 1 26 23 26 2 27 24 27 1 28 25 28 2 29 25 26 1 30 27 29 2 31 28 30 1 32 28 29 1 33 6 31 1 34 6 32 1 35 8 33 1 36 9 34 1 37 10 35 1 38 12 36 1 39 13 37 1 40 13 38 1 41 14 39 1 42 15 40 1 43 16 41 1 44 17 42 1 45 18 43 1 46 19 44 1 47 19 45 1 48 19 46 1 49 21 47 1 50 23 48 1 51 27 49 1 52 30 50 1 53 30 51 1 @SUBSTRUCTURE 1 noname 1