@MOLECULE 76967449 56 56 1 SMALL USER_CHARGES @ATOM 1 S1 -2.0989 1.6369 -0.6889 S.3 1 noname -0.1926 2 O1 3.8324 6.6351 -2.6526 O.3 1 noname -0.2018 3 O2 5.8430 6.9370 -1.6837 O.2 1 noname -0.2476 4 O3 1.4271 6.7896 0.8562 O.2 1 noname -0.2912 5 N1 3.2668 5.7456 0.1087 N.3 1 noname -0.0625 6 N2 1.1876 4.7174 0.0305 N.3 1 noname -0.0604 7 N3 -0.2439 2.8388 -1.6328 N.2 1 noname -0.2220 8 C1 4.9957 7.1558 0.8261 C.3 1 noname -0.0216 9 C2 3.9586 6.9402 -0.1787 C.3 1 noname 0.1036 10 C3 4.3513 7.2599 2.2099 C.3 1 noname -0.0607 11 C4 5.7463 8.4520 0.5142 C.3 1 noname -0.0607 12 C5 4.6030 6.8361 -1.5625 C.2 1 noname 0.1494 13 C6 3.5014 4.6844 -4.0276 C.3 1 noname -0.0229 14 C7 4.3526 5.9292 -3.7695 C.3 1 noname 0.0587 15 C8 1.9480 5.7752 0.3441 C.2 1 noname -0.0322 16 C9 -0.1620 4.9024 -0.3337 C.3 1 noname 0.0500 17 C10 -0.7691 3.6073 -0.6261 C.2 1 noname 0.0404 18 C11 -0.4551 0.6370 -2.9022 C.3 1 noname 0.0688 19 C12 4.0619 3.9238 -5.2311 C.3 1 noname -0.0606 20 C13 2.0587 5.1040 -4.3164 C.3 1 noname -0.0606 21 C14 -0.8081 1.6398 -1.9014 C.2 1 noname 0.0725 22 C15 1.7369 3.4193 0.0647 C.3 1 noname -0.0040 23 C16 -1.8769 3.1848 0.1345 C.2 1 noname 0.0442 24 C17 0.5573 -0.3434 -2.3067 C.3 1 noname -0.0564 25 C18 0.1598 1.3275 -4.1212 C.3 1 noname -0.0564 26 H1 5.6942 6.3192 0.8126 H 1 noname 0.0318 27 H2 3.2601 7.7768 -0.1652 H 1 noname 0.0581 28 H3 5.1255 7.4209 2.9600 H 1 noname 0.0234 29 H4 3.6527 8.0966 2.2233 H 1 noname 0.0234 30 H5 3.8165 6.3365 2.4320 H 1 noname 0.0234 31 H6 6.5206 8.6130 1.2644 H 1 noname 0.0234 32 H7 5.0478 9.2886 0.5277 H 1 noname 0.0234 33 H8 6.2054 8.3778 -0.4716 H 1 noname 0.0234 34 H9 3.7456 4.9025 0.1360 H 1 noname 0.1332 35 H10 3.5235 4.0404 -3.1484 H 1 noname 0.0320 36 H11 4.3306 6.5732 -4.6487 H 1 noname 0.0575 37 H12 5.3805 5.6303 -3.5638 H 1 noname 0.0575 38 H13 -0.6980 5.3779 0.4877 H 1 noname 0.0503 39 H14 -0.2159 5.5370 -1.2183 H 1 noname 0.0503 40 H15 -1.3510 0.0950 -3.2051 H 1 noname 0.0371 41 H16 1.4523 4.2171 -4.5003 H 1 noname 0.0234 42 H17 3.4555 3.0370 -5.4150 H 1 noname 0.0234 43 H18 4.0399 4.5678 -6.1102 H 1 noname 0.0234 44 H19 5.0898 3.6249 -5.0254 H 1 noname 0.0234 45 H20 1.6594 5.6458 -3.4590 H 1 noname 0.0234 46 H21 2.0366 5.7479 -5.1955 H 1 noname 0.0234 47 H22 1.6001 2.9929 1.0584 H 1 noname 0.0399 48 H23 1.2343 2.7925 -0.6720 H 1 noname 0.0399 49 H24 2.8011 3.4689 -0.1660 H 1 noname 0.0399 50 H25 -2.3822 3.6251 0.9035 H 1 noname 0.0759 51 H26 0.8208 -1.0921 -3.0539 H 1 noname 0.0237 52 H27 0.1192 -0.8353 -1.4383 H 1 noname 0.0237 53 H28 1.4532 0.1986 -2.0038 H 1 noname 0.0237 54 H29 0.4233 0.5789 -4.8683 H 1 noname 0.0237 55 H30 -0.5615 2.0260 -4.5454 H 1 noname 0.0237 56 H31 1.0556 1.8696 -3.8183 H 1 noname 0.0237 @BOND 1 1 21 1 2 1 23 1 3 2 12 1 4 2 14 1 5 3 12 2 6 4 15 2 7 9 5 1 8 5 15 1 9 5 34 1 10 6 15 1 11 6 16 1 12 6 22 1 13 7 17 1 14 7 21 2 15 8 9 1 16 8 10 1 17 8 11 1 18 8 26 1 19 9 12 1 20 9 27 1 21 10 28 1 22 10 29 1 23 10 30 1 24 11 31 1 25 11 32 1 26 11 33 1 27 13 14 1 28 13 19 1 29 13 20 1 30 13 35 1 31 14 36 1 32 14 37 1 33 16 17 1 34 16 38 1 35 16 39 1 36 17 23 2 37 18 21 1 38 18 24 1 39 18 25 1 40 18 40 1 41 19 42 1 42 19 43 1 43 19 44 1 44 20 41 1 45 20 45 1 46 20 46 1 47 22 47 1 48 22 48 1 49 22 49 1 50 23 50 1 51 24 51 1 52 24 52 1 53 24 53 1 54 25 54 1 55 25 55 1 56 25 56 1 @SUBSTRUCTURE 1 noname 1