@MOLECULE 251642 61 65 1 SMALL USER_CHARGES @ATOM 1 S1 1.1762 -4.6550 -0.1181 S 1 noname 0.0491 2 O1 2.5961 -5.2018 0.3434 O.2 1 noname -0.1898 3 O2 0.0292 -5.4467 0.6473 O.2 1 noname -0.1898 4 C1 1.0545 -2.9010 0.2673 C.3 1 noname 0.1179 5 C2 0.9889 -4.8939 -1.8923 C.3 1 noname 0.0468 6 C3 -0.1600 -2.3544 -0.3309 C.2 1 noname 0.0547 7 C4 2.2743 -2.1692 -0.2960 C.3 1 noname -0.0376 8 C5 1.0039 -2.7146 1.7851 C.3 1 noname -0.0376 9 N1 -0.3613 -2.3951 -1.6681 N.2 1 noname -0.2363 10 C6 -1.1600 -1.7681 0.4616 C.2 1 noname 0.0308 11 C7 -1.4770 -1.9120 -2.2846 C.2 1 noname 0.0814 12 O3 -1.0507 -1.7474 1.8325 O.3 1 noname -0.2578 13 C8 -2.3353 -1.2360 -0.1561 C.2 1 noname 0.0710 14 N2 -2.4553 -1.3148 -1.5184 N.2 1 noname -0.2218 15 N3 -1.5821 -2.0238 -3.6515 N.3 1 noname -0.0080 16 C9 -2.2445 -2.2806 2.4505 C.3 1 noname 0.0719 17 N4 -3.3006 -0.7444 0.7366 N.3 1 noname -0.0760 18 C10 -1.0973 -3.0562 -4.3949 C.2 1 noname 0.0083 19 C11 -2.1334 -1.1439 -4.5154 C.2 1 noname -0.0754 20 C12 -3.4371 -1.3400 2.0699 C.3 1 noname 0.0633 21 C13 -4.1110 0.4112 0.4176 C.3 1 noname 0.0286 22 N5 -1.3192 -2.8520 -5.7108 N.2 1 noname -0.2429 23 N6 -0.4814 -4.1327 -3.8875 N.3 1 noname -0.0845 24 C14 -1.9434 -1.6722 -5.8138 C.2 1 noname 0.0050 25 C15 -2.7822 0.1160 -4.3148 C.2 1 noname -0.0366 26 C16 -4.8778 -1.9571 2.0344 C.3 1 noname 0.0650 27 C17 -5.5785 0.2446 0.9080 C.3 1 noname 0.0600 28 C18 -1.2017 -5.2939 -4.2354 C.3 1 noname -0.0061 29 C19 0.8256 -4.2162 -4.4100 C.3 1 noname -0.0061 30 C20 -2.3653 -0.9870 -6.9898 C.2 1 noname -0.0100 31 C21 -3.2143 0.8132 -5.4816 C.2 1 noname -0.0472 32 O4 -5.9155 -1.0116 1.6110 O.3 1 noname -0.3782 33 C22 -3.0051 0.2739 -6.7908 C.2 1 noname -0.0437 34 H1 0.9654 -5.9607 -2.1148 H 1 noname 0.0426 35 H2 0.0588 -4.4329 -2.2248 H 1 noname 0.0426 36 H3 1.8290 -4.4329 -2.4117 H 1 noname 0.0426 37 H4 2.8885 -1.8008 0.5257 H 1 noname 0.0253 38 H5 2.8596 -2.8560 -0.9075 H 1 noname 0.0253 39 H6 1.9440 -1.3296 -0.9075 H 1 noname 0.0253 40 H7 0.9877 -3.6904 2.2706 H 1 noname 0.0253 41 H8 1.8834 -2.1603 2.1126 H 1 noname 0.0253 42 H9 0.1044 -2.1603 2.0533 H 1 noname 0.0253 43 H10 -2.4104 -3.2530 1.9867 H 1 noname 0.0589 44 H11 -2.0793 -2.2106 3.5256 H 1 noname 0.0589 45 H12 -3.3491 -0.5821 2.8484 H 1 noname 0.0520 46 H13 -3.6663 1.2303 0.9828 H 1 noname 0.0459 47 H14 -4.1304 0.4481 -0.6716 H 1 noname 0.0459 48 H15 -2.9401 0.5265 -3.3175 H 1 noname 0.0643 49 H16 -4.8779 -2.7273 1.2631 H 1 noname 0.0583 50 H17 -5.1425 -2.2131 3.0603 H 1 noname 0.0583 51 H18 -5.7375 1.0187 1.6587 H 1 noname 0.0580 52 H19 -6.1974 0.2199 0.0111 H 1 noname 0.0580 53 H20 -1.5210 -5.8085 -3.3291 H 1 noname 0.0399 54 H21 -2.0768 -5.0162 -4.8229 H 1 noname 0.0399 55 H22 -0.5642 -5.9545 -4.8229 H 1 noname 0.0399 56 H23 1.5424 -4.2620 -3.5901 H 1 noname 0.0399 57 H24 0.9156 -5.1138 -5.0218 H 1 noname 0.0399 58 H25 1.0291 -3.3374 -5.0218 H 1 noname 0.0399 59 H26 -2.2077 -1.4034 -7.9847 H 1 noname 0.0645 60 H27 -3.7137 1.7757 -5.3708 H 1 noname 0.0623 61 H28 -3.3421 0.8387 -7.6599 H 1 noname 0.0623 @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 9 11 1 11 10 12 1 12 10 13 2 13 11 14 2 14 11 15 1 15 12 16 1 16 13 17 1 17 13 14 1 18 15 18 1 19 15 19 1 20 20 16 1 21 17 21 1 22 20 17 1 23 18 22 2 24 18 23 1 25 19 24 2 26 19 25 1 27 20 26 1 28 21 27 1 29 22 24 1 30 23 28 1 31 23 29 1 32 24 30 1 33 25 31 2 34 26 32 1 35 27 32 1 36 30 33 2 37 31 33 1 38 5 34 1 39 5 35 1 40 5 36 1 41 7 37 1 42 7 38 1 43 7 39 1 44 8 40 1 45 8 41 1 46 8 42 1 47 16 43 1 48 16 44 1 49 20 45 1 50 21 46 1 51 21 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 29 58 1 63 30 59 1 64 31 60 1 65 33 61 1 @SUBSTRUCTURE 1 noname 1