@MOLECULE 71313270 44 45 1 SMALL USER_CHARGES @ATOM 1 S1 -4.9150 0.0916 0.4862 S.3 1 noname -0.1331 2 O1 -4.2789 -1.2820 5.0240 O.3 1 noname -0.2136 3 O2 -3.1771 0.3864 3.9872 O.2 1 noname -0.2491 4 O3 -5.9207 -4.5357 -1.6674 O.2 1 noname -0.2893 5 O4 -7.1099 -9.6464 -4.3404 O.3 1 noname -0.2861 6 N1 -5.3412 -1.5811 2.2916 N.3 1 noname -0.2914 7 N2 -6.6542 -3.5479 0.3810 N.3 1 noname -0.0717 8 N3 -7.0256 -6.2721 1.1261 N.3 1 noname -0.3166 9 C1 -4.9333 0.9612 2.1077 C.3 1 noname 0.0369 10 C2 -5.2161 -0.2665 3.0202 C.3 1 noname 0.1089 11 C3 -5.9226 -1.3734 0.9349 C.3 1 noname 0.0677 12 C4 -6.1247 1.9199 2.1589 C.3 1 noname -0.0486 13 C5 -3.5918 1.6533 2.3569 C.3 1 noname -0.0486 14 C6 -5.7263 -2.5172 -0.0634 C.3 1 noname 0.0276 15 C7 -4.1713 -0.3698 4.0346 C.2 1 noname 0.1445 16 C8 -6.5895 -4.5944 -0.6130 C.2 1 noname 0.0487 17 C9 -7.4516 -5.7805 -0.1950 C.3 1 noname 0.1045 18 C10 -7.3691 -6.8160 -1.2645 C.2 1 noname -0.0560 19 C11 -6.3399 -7.8168 -1.2394 C.2 1 noname -0.0409 20 C12 -8.3112 -6.7862 -2.3642 C.2 1 noname -0.0409 21 C13 -6.2456 -8.7859 -2.2818 C.2 1 noname -0.0293 22 C14 -8.2265 -7.7412 -3.4080 C.2 1 noname -0.0293 23 C15 -7.1922 -8.7322 -3.3504 C.2 1 noname -0.0013 24 H1 -6.1544 -0.0506 3.5312 H 1 noname 0.0588 25 H2 -6.9672 -1.0960 1.0764 H 1 noname 0.0596 26 H3 -5.9419 -2.2114 2.8268 H 1 noname 0.1242 27 H4 -3.6192 2.1629 3.3200 H 1 noname 0.0245 28 H5 -6.1355 2.4350 3.1194 H 1 noname 0.0245 29 H6 -7.0499 1.3564 2.0383 H 1 noname 0.0245 30 H7 -6.0373 2.6512 1.3554 H 1 noname 0.0245 31 H8 -3.4056 2.3803 1.5663 H 1 noname 0.0245 32 H9 -2.7947 0.9098 2.3619 H 1 noname 0.0245 33 H10 -6.0077 -2.1808 -1.0613 H 1 noname 0.0458 34 H11 -4.7008 -2.8765 -0.1490 H 1 noname 0.0458 35 H12 -7.2033 -3.5346 1.1806 H 1 noname 0.1311 36 H13 -8.4811 -5.4430 -0.0493 H 1 noname 0.0611 37 H14 -3.4720 -1.6706 5.4221 H 1 noname 0.2213 38 H15 -7.6084 -7.0663 1.3982 H 1 noname 0.1194 39 H16 -7.1249 -5.5246 1.8160 H 1 noname 0.1194 40 H17 -5.6707 -7.8350 -0.4699 H 1 noname 0.0627 41 H18 -9.0403 -6.0733 -2.3876 H 1 noname 0.0627 42 H19 -5.5186 -9.5012 -2.2646 H 1 noname 0.0650 43 H20 -8.8880 -7.7237 -4.1843 H 1 noname 0.0650 44 H21 -7.8200 -9.4831 -4.9957 H 1 noname 0.2181 @BOND 1 1 9 1 2 1 11 1 3 2 15 1 4 2 37 1 5 3 15 2 6 4 16 2 7 5 23 1 8 5 44 1 9 6 10 1 10 6 11 1 11 6 26 1 12 7 14 1 13 7 16 1 14 7 35 1 15 17 8 1 16 8 38 1 17 8 39 1 18 9 10 1 19 9 12 1 20 9 13 1 21 10 15 1 22 10 24 1 23 11 14 1 24 11 25 1 25 12 28 1 26 12 29 1 27 12 30 1 28 13 27 1 29 13 31 1 30 13 32 1 31 14 33 1 32 14 34 1 33 16 17 1 34 17 18 1 35 17 36 1 36 18 19 2 37 18 20 1 38 19 21 1 39 19 40 1 40 20 22 2 41 20 41 1 42 21 23 2 43 21 42 1 44 22 23 1 45 22 43 1 @SUBSTRUCTURE 1 noname 1