@MOLECULE 76963767 30 32 1 SMALL USER_CHARGES @ATOM 1 S1 -1.9936 -3.0555 1.3543 S.3 1 noname -0.2510 2 O1 -8.2630 -1.2057 0.0378 O.2 1 noname -0.2830 3 N1 -4.9452 -1.4862 -0.8813 N.2 1 noname -0.2607 4 N2 -6.2104 -1.4573 -1.1524 N.3 1 noname 0.0636 5 N3 0.0562 0.0902 0.2094 N.3 1 noname -0.0282 6 N4 0.8354 2.1160 -0.2571 N.2 1 noname -0.2392 7 C1 -5.1844 -3.3652 0.5577 C.3 1 noname 0.0094 8 C2 -6.6495 -2.9285 0.8257 C.3 1 noname 0.0311 9 C3 -4.3642 -2.2692 -0.0243 C.2 1 noname 0.0484 10 C4 -4.5468 -3.8406 1.8648 C.3 1 noname -0.0563 11 C5 -3.0258 -2.0791 0.3205 C.2 1 noname 0.0397 12 C6 -7.1617 -1.7796 -0.1047 C.2 1 noname 0.0900 13 C7 -2.1780 -1.0134 -0.0492 C.2 1 noname 0.0261 14 C8 -0.8387 -0.9655 0.4609 C.2 1 noname 0.0188 15 C9 -0.5367 -2.0712 1.2953 C.2 1 noname 0.0015 16 C10 1.4005 0.0894 0.3410 C.2 1 noname -0.0618 17 C11 -0.2631 1.3533 -0.1680 C.2 1 noname -0.0396 18 C12 1.8886 1.3591 0.0538 C.2 1 noname 0.0112 19 H1 -5.2561 -4.1435 -0.2020 H 1 noname 0.0371 20 H2 -7.3086 -3.7917 0.7336 H 1 noname 0.0368 21 H3 -6.7665 -2.5680 1.8476 H 1 noname 0.0368 22 H4 -3.5179 -4.1473 1.6766 H 1 noname 0.0237 23 H5 -5.1117 -4.6856 2.2583 H 1 noname 0.0237 24 H6 -4.5565 -3.0274 2.5905 H 1 noname 0.0237 25 H7 -2.5155 -0.2822 -0.6751 H 1 noname 0.0658 26 H8 -6.5182 -1.2238 -2.0421 H 1 noname 0.1590 27 H9 0.3480 -2.2585 1.7669 H 1 noname 0.0759 28 H10 1.9675 -0.7152 0.6086 H 1 noname 0.0812 29 H11 -1.2110 1.6786 -0.3582 H 1 noname 0.1018 30 H12 2.8645 1.6549 0.0766 H 1 noname 0.0853 @BOND 1 1 11 1 2 1 15 1 3 2 12 2 4 3 4 1 5 3 9 2 6 4 12 1 7 4 26 1 8 5 14 1 9 5 16 1 10 5 17 1 11 6 17 2 12 6 18 1 13 7 8 1 14 7 9 1 15 7 10 1 16 7 19 1 17 8 12 1 18 8 20 1 19 8 21 1 20 9 11 1 21 10 22 1 22 10 23 1 23 10 24 1 24 11 13 2 25 13 14 1 26 13 25 1 27 14 15 2 28 15 27 1 29 16 18 2 30 16 28 1 31 17 29 1 32 18 30 1 @SUBSTRUCTURE 1 noname 1