@MOLECULE 50042922 49 51 1 SMALL USER_CHARGES @ATOM 1 S1 1.6101 0.0888 0.5326 S.3 1 noname -0.1656 2 C1 1.9088 1.6769 -0.1387 C.2 1 noname 0.1098 3 C2 -0.0718 0.0157 0.0239 C.2 1 noname 0.0561 4 N1 0.7263 2.1048 -0.6438 N.2 1 noname -0.1892 5 N2 3.0899 2.3152 -0.1776 N.3 1 noname -0.0889 6 C3 -0.9283 -1.0930 -0.0408 C.2 1 noname 0.0534 7 C4 -0.3255 1.2610 -0.5668 C.2 1 noname 0.0592 8 C5 3.1751 3.6201 -0.7139 C.2 1 noname 0.0549 9 N3 -2.2584 -0.9386 -0.3683 N.2 1 noname -0.2117 10 C6 -0.3953 -2.3929 0.0729 C.2 1 noname 0.0530 11 C7 -1.6474 1.6243 -1.0688 C.3 1 noname 0.0448 12 O1 2.1499 4.3088 -0.9067 O.2 1 noname -0.2705 13 N4 4.5185 4.1411 -1.0386 N.3 1 noname -0.0386 14 C8 -3.0388 -2.0035 -0.6619 C.2 1 noname 0.0763 15 S2 -1.8225 -3.2749 -0.4705 S.3 1 noname -0.1887 16 C9 4.3790 5.5706 -1.3448 C.3 1 noname 0.0917 17 C10 5.4341 4.1400 0.1207 C.3 1 noname 0.0080 18 C11 -4.4508 -2.0806 -1.0250 C.3 1 noname 0.0747 19 C12 5.4357 5.9761 -2.2672 C.2 1 noname 0.0415 20 C13 4.5122 6.3614 -0.0337 C.3 1 noname -0.0273 21 C14 5.4671 5.5135 0.8123 C.3 1 noname -0.0378 22 C15 -4.5871 -2.7154 -2.4104 C.3 1 noname -0.0538 23 C16 -5.1958 -2.9346 0.0028 C.3 1 noname -0.0538 24 C17 -5.0491 -0.6726 -1.0481 C.3 1 noname -0.0538 25 O2 5.1411 6.4456 -3.3876 O.2 1 noname -0.2923 26 N5 6.7213 5.8449 -1.9126 N.3 1 noname -0.0851 27 H1 3.8945 1.8258 0.1874 H 1 noname 0.1409 28 H2 0.6177 -2.6089 0.4124 H 1 noname 0.0763 29 H3 -2.3171 1.8084 -0.2287 H 1 noname 0.0296 30 H4 -1.5701 2.5261 -1.6762 H 1 noname 0.0296 31 H5 -2.0419 0.8098 -1.6762 H 1 noname 0.0296 32 H6 3.4246 5.7381 -1.8439 H 1 noname 0.0569 33 H7 5.0061 3.4336 0.8320 H 1 noname 0.0436 34 H8 6.4282 3.9646 -0.2905 H 1 noname 0.0436 35 H9 5.0110 7.3042 -0.2582 H 1 noname 0.0288 36 H10 3.5399 6.3630 0.4590 H 1 noname 0.0288 37 H11 5.0300 5.4036 1.8048 H 1 noname 0.0280 38 H12 6.4705 5.9247 0.7012 H 1 noname 0.0280 39 H13 -4.5777 -3.8012 -2.3151 H 1 noname 0.0240 40 H14 -5.5261 -2.3987 -2.8644 H 1 noname 0.0240 41 H15 -3.7547 -2.3987 -3.0387 H 1 noname 0.0240 42 H16 -4.9189 -2.6172 1.0082 H 1 noname 0.0240 43 H17 -6.2703 -2.8124 -0.1337 H 1 noname 0.0240 44 H18 -4.9291 -3.9826 -0.1337 H 1 noname 0.0240 45 H19 -5.1972 -0.3240 -0.0260 H 1 noname 0.0240 46 H20 -4.3690 0.0027 -1.5673 H 1 noname 0.0240 47 H21 -6.0072 -0.6935 -1.5673 H 1 noname 0.0240 48 H22 7.1170 4.9253 -1.7790 H 1 noname 0.1271 49 H23 7.2945 6.6657 -1.7790 H 1 noname 0.1271 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 2 7 4 7 1 8 5 8 1 9 6 9 1 10 6 10 2 11 7 11 1 12 8 12 2 13 8 13 1 14 9 14 2 15 10 15 1 16 16 13 1 17 13 17 1 18 14 18 1 19 14 15 1 20 16 19 1 21 16 20 1 22 17 21 1 23 18 22 1 24 18 23 1 25 18 24 1 26 19 25 2 27 19 26 1 28 20 21 1 29 5 27 1 30 10 28 1 31 11 29 1 32 11 30 1 33 11 31 1 34 16 32 1 35 17 33 1 36 17 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 22 40 1 43 22 41 1 44 23 42 1 45 23 43 1 46 23 44 1 47 24 45 1 48 24 46 1 49 24 47 1 50 26 48 1 51 26 49 1 @SUBSTRUCTURE 1 noname 1