@MOLECULE 118951 40 44 1 SMALL USER_CHARGES @ATOM 1 S1 1.8715 -0.0022 0.0486 S.3 1 noname -0.1959 2 C1 2.1618 1.7048 -0.3137 C.2 1 noname 0.0977 3 C2 0.1442 0.1085 0.3336 C.2 1 noname 0.0136 4 N1 0.9221 2.2610 -0.2006 N.2 1 noname -0.2271 5 N2 3.3189 2.3053 -0.6238 N.3 1 noname -0.0901 6 C3 -0.1514 1.4798 0.1298 C.2 1 noname 0.0230 7 C4 -0.8145 -0.8551 0.6864 C.2 1 noname -0.0059 8 C5 -1.4737 1.9782 0.2666 C.2 1 noname -0.0058 9 C6 -2.1648 -0.4200 0.8457 C.2 1 noname -0.0262 10 C7 -2.4512 0.9995 0.6246 C.2 1 noname -0.0306 11 C8 -3.1608 -1.4437 1.2227 C.2 1 noname -0.0369 12 C9 -4.4815 -0.9908 1.3680 C.2 1 noname -0.0215 13 C10 -2.9484 -2.8538 1.4619 C.2 1 noname -0.0353 14 C11 -5.6047 -1.7658 1.7186 C.2 1 noname 0.0102 15 C12 -4.0004 -3.7505 1.8237 C.2 1 noname -0.0103 16 C13 -5.3058 -3.1755 1.9416 C.2 1 noname 0.0351 17 C14 -6.9466 -1.2123 1.8473 C.2 1 noname -0.0129 18 N3 -6.3544 -3.9851 2.2851 N.2 1 noname -0.2478 19 C15 -7.3307 0.2196 1.6350 C.2 1 noname -0.0200 20 C16 -7.9353 -2.1909 2.2133 C.2 1 noname -0.0198 21 C17 -7.6500 -3.5641 2.4314 C.2 1 noname -0.0028 22 C18 -8.6911 0.7029 1.7808 C.2 1 noname -0.0115 23 C19 -6.3533 1.2232 1.2661 C.2 1 noname -0.0115 24 C20 -9.0276 2.0740 1.5720 C.2 1 noname 0.0016 25 C21 -6.6734 2.5818 1.0569 C.2 1 noname 0.0016 26 N4 -7.9956 2.9253 1.2232 N.2 1 noname -0.2520 27 H1 4.1578 1.7553 -0.7407 H 1 noname 0.1266 28 H2 3.3520 3.3080 -0.7407 H 1 noname 0.1266 29 H3 -0.5233 -1.8956 0.8303 H 1 noname 0.0644 30 H4 -1.7188 3.0286 0.1094 H 1 noname 0.0646 31 H5 -3.4751 1.3565 0.7354 H 1 noname 0.0629 32 H6 -4.6523 0.0710 1.1906 H 1 noname 0.0636 33 H7 -1.9425 -3.2622 1.3643 H 1 noname 0.0629 34 H8 -3.8179 -4.8106 1.9994 H 1 noname 0.0645 35 H9 -8.9702 -1.8705 2.3334 H 1 noname 0.0645 36 H10 -8.4172 -4.2871 2.7083 H 1 noname 0.0839 37 H11 -9.4879 0.0121 2.0566 H 1 noname 0.0645 38 H12 -5.3093 0.9374 1.1377 H 1 noname 0.0645 39 H13 -10.0420 2.4593 1.6758 H 1 noname 0.0839 40 H14 -5.9329 3.3320 0.7794 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 11 1 12 9 10 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 1 18 14 17 2 19 15 16 1 20 16 18 2 21 17 19 1 22 17 20 1 23 18 21 1 24 19 22 2 25 19 23 1 26 20 21 2 27 22 24 1 28 23 25 2 29 24 26 2 30 25 26 1 31 5 27 1 32 5 28 1 33 7 29 1 34 8 30 1 35 10 31 1 36 12 32 1 37 13 33 1 38 15 34 1 39 20 35 1 40 21 36 1 41 22 37 1 42 23 38 1 43 24 39 1 44 25 40 1 @SUBSTRUCTURE 1 noname 1