@MOLECULE 251625 61 65 1 SMALL USER_CHARGES @ATOM 1 S1 1.3916 -4.8218 3.8813 S 1 noname 0.0491 2 O1 1.0011 -3.9219 5.1326 O.2 1 noname -0.1898 3 O2 2.9727 -4.8388 3.7135 O.2 1 noname -0.1898 4 C1 0.6378 -4.1421 2.3948 C.3 1 noname 0.1179 5 C2 0.7977 -6.5010 4.1412 C.3 1 noname 0.0468 6 C3 1.3128 -2.8996 2.0313 C.2 1 noname 0.0545 7 C4 -0.8429 -3.8602 2.6570 C.3 1 noname -0.0376 8 C5 0.7704 -5.1483 1.2499 C.3 1 noname -0.0376 9 N1 1.3342 -1.8394 2.8962 N.2 1 noname -0.2366 10 C6 1.9624 -2.7684 0.7677 C.2 1 noname 0.0305 11 C7 2.0032 -0.6869 2.5972 C.2 1 noname 0.0812 12 O3 1.8929 -3.8349 -0.1053 O.3 1 noname -0.2590 13 C8 2.5501 -1.5239 0.4197 C.2 1 noname 0.0707 14 N2 2.6322 -0.5965 1.4140 N.2 1 noname -0.2221 15 N3 2.0354 0.4748 3.3161 N.3 1 noname -0.0092 16 C9 3.1812 -4.2361 -0.6264 C.3 1 noname 0.0552 17 N4 2.9627 -1.1315 -0.8671 N.3 1 noname -0.0776 18 C10 2.0341 0.5298 4.6620 C.2 1 noname 0.0069 19 C11 2.0689 1.7515 2.8275 C.2 1 noname -0.0763 20 C12 3.6887 -3.4052 -1.8360 C.3 1 noname -0.0107 21 C13 3.0724 -2.0210 -2.0447 C.3 1 noname 0.0416 22 C14 3.2149 0.3030 -1.0561 C.3 1 noname 0.0285 23 N5 2.0433 1.8221 5.0601 N.2 1 noname -0.2445 24 N6 2.0250 -0.5316 5.4798 N.3 1 noname -0.0922 25 C15 2.0468 2.5919 3.9652 C.2 1 noname 0.0046 26 C16 2.0921 2.3093 1.5084 C.2 1 noname -0.0367 27 C17 4.0357 -1.4447 -3.1458 C.3 1 noname 0.0628 28 C18 4.6317 0.4833 -1.6516 C.3 1 noname 0.0599 29 C19 0.8730 -0.4897 6.2917 C.3 1 noname -0.0089 30 C20 2.0190 4.0079 3.8683 C.2 1 noname -0.0101 31 C21 2.0791 3.7282 1.3867 C.2 1 noname -0.0473 32 O4 5.0624 -0.6853 -2.4284 O.3 1 noname -0.3783 33 C22 2.0353 4.5604 2.5485 C.2 1 noname -0.0437 34 H1 0.7273 -6.7001 5.2105 H 1 noname 0.0426 35 H2 -0.1859 -6.6131 3.6852 H 1 noname 0.0426 36 H3 1.4922 -7.2066 3.6852 H 1 noname 0.0426 37 H4 -1.0215 -3.8262 3.7318 H 1 noname 0.0253 38 H5 -1.1147 -2.9025 2.2131 H 1 noname 0.0253 39 H6 -1.4476 -4.6510 2.2131 H 1 noname 0.0253 40 H7 0.7242 -6.1614 1.6494 H 1 noname 0.0253 41 H8 -0.0433 -5.0002 0.5399 H 1 noname 0.0253 42 H9 1.7249 -5.0002 0.7447 H 1 noname 0.0253 43 H10 3.8710 -4.0522 0.1973 H 1 noname 0.0572 44 H11 3.0190 -5.2526 -0.9848 H 1 noname 0.0572 45 H12 4.7421 -3.2124 -1.6329 H 1 noname 0.0307 46 H13 3.3992 -3.9741 -2.7195 H 1 noname 0.0307 47 H14 2.0040 -2.0804 -2.2519 H 1 noname 0.0496 48 H15 2.4945 0.6400 -1.8014 H 1 noname 0.0459 49 H16 3.2138 0.7431 -0.0589 H 1 noname 0.0459 50 H17 2.7517 -1.2331 5.4836 H 1 noname 0.1306 51 H18 2.1189 1.6732 0.6237 H 1 noname 0.0643 52 H19 4.5497 -2.2762 -3.6281 H 1 noname 0.0583 53 H20 3.4838 -0.7225 -3.7474 H 1 noname 0.0583 54 H21 4.5760 1.2998 -2.3715 H 1 noname 0.0580 55 H22 5.3270 0.5415 -0.8142 H 1 noname 0.0580 56 H23 1.1675 -0.5004 7.3411 H 1 noname 0.0396 57 H24 0.3129 0.4213 6.0808 H 1 noname 0.0396 58 H25 0.2481 -1.3574 6.0808 H 1 noname 0.0396 59 H26 1.9869 4.6363 4.7583 H 1 noname 0.0645 60 H27 2.1029 4.1813 0.3956 H 1 noname 0.0623 61 H28 2.0139 5.6432 2.4249 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 16 20 1 21 21 17 1 22 17 22 1 23 18 23 2 24 18 24 1 25 19 25 2 26 19 26 1 27 20 21 1 28 21 27 1 29 22 28 1 30 23 25 1 31 24 29 1 32 25 30 1 33 26 31 2 34 27 32 1 35 28 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 20 46 1 51 21 47 1 52 22 48 1 53 22 49 1 54 24 50 1 55 26 51 1 56 27 52 1 57 27 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