@MOLECULE 50389284 55 58 1 SMALL USER_CHARGES @ATOM 1 S1 1.0949 -0.9309 0.6333 S 1 noname -0.0125 2 O1 0.7962 -2.0039 -0.5231 O.2 1 noname -0.1914 3 O2 2.6670 -0.5842 0.6700 O.2 1 noname -0.1914 4 C1 0.0561 0.5033 0.5145 C.2 1 noname 0.0535 5 C2 0.6128 -1.5030 2.3302 C.3 1 noname 0.0676 6 C3 -0.6004 1.2185 -0.5268 C.2 1 noname 0.1108 7 C4 -0.3081 0.7678 1.8451 C.2 1 noname 0.0878 8 C5 0.3228 -0.0814 2.8903 C.3 1 noname 0.0081 9 N1 -1.5174 2.1623 -0.1565 N.2 1 noname -0.2137 10 N2 -0.4030 0.9938 -1.8711 N.3 1 noname -0.0743 11 N3 -1.2421 1.7233 2.1092 N.2 1 noname -0.2339 12 C6 -1.8578 2.4385 1.1404 C.2 1 noname 0.0991 13 C7 0.8641 1.3243 -2.5129 C.3 1 noname 0.0366 14 C8 -1.5321 0.5696 -2.6885 C.3 1 noname 0.0285 15 C9 -2.7982 3.4144 1.4491 C.2 1 noname -0.0183 16 C10 0.6798 2.1175 -3.8526 C.3 1 noname 0.0625 17 C11 1.7254 2.1434 -1.5496 C.3 1 noname -0.0469 18 C12 -1.8484 1.7091 -3.7139 C.3 1 noname 0.0599 19 C13 -3.1227 3.6719 2.7759 C.2 1 noname -0.0106 20 C14 -3.4140 4.1329 0.4310 C.2 1 noname -0.0106 21 O3 -0.6938 2.4408 -4.2339 O.3 1 noname -0.3783 22 C15 -4.0631 4.6479 3.0846 C.2 1 noname -0.0221 23 C16 -4.3544 5.1089 0.7396 C.2 1 noname -0.0221 24 C17 -4.6789 5.3664 2.0665 C.2 1 noname -0.0021 25 N4 -5.5855 6.3072 2.3641 N.3 1 noname -0.1342 26 C18 -6.3386 6.1873 3.4658 C.2 1 noname 0.0382 27 O4 -7.1843 7.0650 3.7434 O.2 1 noname -0.2747 28 N5 -6.1853 5.1265 4.2701 N.3 1 noname -0.0587 29 C19 -6.9778 5.0003 5.4294 C.3 1 noname 0.0011 30 C20 -6.6057 3.7106 6.1636 C.3 1 noname -0.0521 31 H1 -0.3312 -2.0478 2.3193 H 1 noname 0.0471 32 H2 1.4659 -1.9017 2.8791 H 1 noname 0.0471 33 H3 -0.4241 -0.1878 3.6770 H 1 noname 0.0345 34 H4 1.2837 0.3838 3.1104 H 1 noname 0.0345 35 H5 1.3121 0.3513 -2.7145 H 1 noname 0.0492 36 H6 -1.1864 -0.3024 -3.2436 H 1 noname 0.0459 37 H7 -2.3770 0.4812 -2.0056 H 1 noname 0.0459 38 H8 1.1455 3.0920 -3.7056 H 1 noname 0.0582 39 H9 1.0253 1.4636 -4.6533 H 1 noname 0.0582 40 H10 1.4611 1.8920 -0.5224 H 1 noname 0.0247 41 H11 2.7777 1.9160 -1.7200 H 1 noname 0.0247 42 H12 1.5510 3.2058 -1.7200 H 1 noname 0.0247 43 H13 -2.2745 1.2290 -4.5948 H 1 noname 0.0580 44 H14 -2.4193 2.4657 -3.1757 H 1 noname 0.0580 45 H15 -2.6398 3.1085 3.5744 H 1 noname 0.0630 46 H16 -3.1595 3.9310 -0.6095 H 1 noname 0.0630 47 H17 -4.3176 4.8498 4.1251 H 1 noname 0.0639 48 H18 -4.8373 5.6723 -0.0588 H 1 noname 0.0639 49 H19 -5.7011 7.1068 1.7579 H 1 noname 0.1384 50 H20 -5.4911 4.4406 4.0095 H 1 noname 0.1323 51 H21 -6.7002 5.8435 6.0619 H 1 noname 0.0430 52 H22 -8.0020 4.9029 5.0695 H 1 noname 0.0430 53 H23 -6.6540 3.8781 7.2396 H 1 noname 0.0243 54 H24 -7.3041 2.9207 5.8872 H 1 noname 0.0243 55 H25 -5.5939 3.4141 5.8872 H 1 noname 0.0243 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 2 11 7 8 1 12 9 12 2 13 13 10 1 14 10 14 1 15 11 12 1 16 12 15 1 17 13 16 1 18 13 17 1 19 14 18 1 20 15 19 2 21 15 20 1 22 16 21 1 23 18 21 1 24 19 22 1 25 20 23 2 26 22 24 2 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 2 31 26 28 1 32 28 29 1 33 29 30 1 34 5 31 1 35 5 32 1 36 8 33 1 37 8 34 1 38 13 35 1 39 14 36 1 40 14 37 1 41 16 38 1 42 16 39 1 43 17 40 1 44 17 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 19 45 1 49 20 46 1 50 22 47 1 51 23 48 1 52 25 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 30 53 1 57 30 54 1 58 30 55 1 @SUBSTRUCTURE 1 noname 1