@MOLECULE 111636 48 50 1 SMALL USER_CHARGES @ATOM 1 O1 4.1777 -3.8080 3.7043 O.3 1 noname -0.3899 2 C1 2.8731 -3.2475 3.7234 C.3 1 noname 0.0645 3 C2 1.8158 -4.3921 3.8626 C.3 1 noname -0.0111 4 C3 2.8348 -2.0509 4.7290 C.3 1 noname -0.0111 5 C4 2.6644 -2.5995 2.3533 C.3 1 noname -0.0360 6 C5 0.5472 -4.0558 4.7241 C.3 1 noname 0.0072 7 C6 1.8129 -2.2271 5.8880 C.3 1 noname 0.0072 8 N1 0.5689 -2.7666 5.3916 N.3 1 noname -0.0898 9 C7 -0.5168 -1.9373 5.4423 C.2 1 noname 0.0563 10 N2 -0.5428 -0.9262 4.5134 N.2 1 noname -0.2405 11 C8 -1.5196 -2.0224 6.4560 C.2 1 noname 0.0226 12 C9 -1.4794 0.0621 4.5258 C.2 1 noname 0.0409 13 C10 -1.5496 -2.9799 7.3406 C.1 1 noname -0.0112 14 C11 -2.4826 -0.9827 6.4571 C.2 1 noname 0.0318 15 N3 -2.4204 0.0043 5.5117 N.2 1 noname -0.2612 16 C12 -1.5647 -3.8642 8.1345 C.1 1 noname -0.0264 17 C13 -3.5387 -0.9648 7.4650 C.3 1 noname 0.0469 18 C14 -1.5779 -4.8160 8.9859 C.2 1 noname -0.0258 19 C15 -3.0635 -0.1777 8.6878 C.3 1 noname -0.0597 20 C16 -0.6586 -5.8960 8.8529 C.2 1 noname 0.0130 21 C17 -2.5172 -4.7865 10.0656 C.2 1 noname -0.0243 22 N4 -0.7135 -6.8971 9.7971 N.2 1 noname -0.2633 23 C18 -2.5508 -5.8394 11.0305 C.2 1 noname -0.0315 24 C19 -1.6125 -6.8975 10.8557 C.2 1 noname 0.0173 25 N5 -1.5973 -7.9129 11.7300 N.3 1 noname -0.1209 26 H1 4.4829 -3.9391 4.6050 H 1 noname 0.2108 27 H2 1.4434 -4.5639 2.8527 H 1 noname 0.0309 28 H3 2.3267 -5.1920 4.3986 H 1 noname 0.0309 29 H4 3.8162 -2.0279 5.2026 H 1 noname 0.0309 30 H5 2.4856 -1.1915 4.1566 H 1 noname 0.0309 31 H6 2.5493 -3.3765 1.5976 H 1 noname 0.0259 32 H7 1.7678 -1.9801 2.3771 H 1 noname 0.0259 33 H8 3.5274 -1.9801 2.1090 H 1 noname 0.0259 34 H9 -0.2946 -3.9801 4.0359 H 1 noname 0.0436 35 H10 0.5186 -4.7743 5.5433 H 1 noname 0.0436 36 H11 2.2038 -2.9866 6.5651 H 1 noname 0.0436 37 H12 1.5635 -1.2358 6.2667 H 1 noname 0.0436 38 H13 -1.4760 0.8600 3.7833 H 1 noname 0.1062 39 H14 -4.3678 -0.4140 7.0207 H 1 noname 0.0329 40 H15 -3.6761 -2.0012 7.7736 H 1 noname 0.0329 41 H16 -2.7591 -0.8719 9.4710 H 1 noname 0.0234 42 H17 -2.2168 0.4499 8.4094 H 1 noname 0.0234 43 H18 -3.8759 0.4499 9.0542 H 1 noname 0.0234 44 H19 0.0714 -5.9553 8.0456 H 1 noname 0.0853 45 H20 -3.2142 -3.9532 10.1540 H 1 noname 0.0637 46 H21 -3.2582 -5.8357 11.8598 H 1 noname 0.0656 47 H22 -2.4661 -8.3088 12.0595 H 1 noname 0.1257 48 H23 -0.7170 -8.2825 12.0595 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 6 8 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 1 14 11 14 2 15 12 15 2 16 13 16 3 17 14 17 1 18 14 15 1 19 16 18 1 20 17 19 1 21 18 20 2 22 18 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 23 24 1 27 24 25 1 28 1 26 1 29 3 27 1 30 3 28 1 31 4 29 1 32 4 30 1 33 5 31 1 34 5 32 1 35 5 33 1 36 6 34 1 37 6 35 1 38 7 36 1 39 7 37 1 40 12 38 1 41 17 39 1 42 17 40 1 43 19 41 1 44 19 42 1 45 19 43 1 46 20 44 1 47 21 45 1 48 23 46 1 49 25 47 1 50 25 48 1 @SUBSTRUCTURE 1 noname 1