@MOLECULE 125436 63 67 1 SMALL USER_CHARGES @ATOM 1 S1 -10.2501 -4.8541 -3.8897 S 1 noname -0.0613 2 O1 -9.7792 -5.3603 -2.4578 O.2 1 noname -0.1932 3 O2 -10.4175 -6.0998 -4.8635 O.2 1 noname -0.1932 4 N1 -9.0646 -3.7702 -4.5374 N.3 1 noname 0.0110 5 C1 -11.8256 -3.9974 -3.7350 C.3 1 noname 0.0604 6 C2 -9.2816 -2.3973 -3.9739 C.3 1 noname 0.0290 7 C3 -7.7053 -4.4078 -4.4568 C.3 1 noname 0.0290 8 C4 -8.1898 -1.9455 -2.9305 C.3 1 noname 0.0130 9 C5 -6.5665 -3.3675 -4.2494 C.3 1 noname 0.0130 10 N2 -6.7731 -2.4496 -3.0954 N.3 1 noname -0.2938 11 C6 -6.0068 -2.8759 -1.8508 C.3 1 noname 0.0337 12 C7 -6.2920 -2.0324 -0.6439 C.2 1 noname -0.0285 13 C8 -4.4725 -3.2152 -2.0277 C.3 1 noname -0.0453 14 C9 -7.3536 -2.3099 0.2441 C.2 1 noname 0.0181 15 C10 -5.5307 -0.8773 -0.4264 C.2 1 noname 0.0038 16 N3 -7.6272 -1.4345 1.2647 N.2 1 noname -0.2457 17 C11 -5.7523 -0.0127 0.6496 C.2 1 noname 0.0130 18 C12 -6.8851 -0.3018 1.4986 C.2 1 noname 0.0633 19 C13 -4.8232 1.0434 0.6387 C.2 1 noname 0.0827 20 N4 -7.3350 0.4281 2.5632 N.3 1 noname 0.0101 21 N5 -3.4625 0.8083 0.6679 N.2 1 noname -0.2172 22 N6 -5.3069 2.2993 0.4753 N.2 1 noname -0.2386 23 C14 -6.7144 1.4867 3.1307 C.2 1 noname -0.0109 24 C15 -2.5927 1.8560 0.5463 C.2 1 noname 0.0964 25 C16 -4.4435 3.3517 0.3531 C.2 1 noname 0.0686 26 C17 -5.4503 1.2868 3.7616 C.2 1 noname -0.0008 27 C18 -7.2866 2.7761 2.9083 C.2 1 noname -0.0355 28 N7 -3.1038 3.1087 0.3972 N.2 1 noname -0.2274 29 N8 -1.2682 1.6545 0.5734 N.3 1 noname -0.0771 30 C19 -4.9475 4.7108 0.1787 C.3 1 noname 0.0696 31 C20 -4.6749 2.4465 3.9736 C.2 1 noname 0.0256 32 C21 -6.5344 3.9550 3.1548 C.2 1 noname -0.0110 33 N9 -3.3777 2.4079 4.4003 N.2 1 noname -0.2294 34 C22 -5.2137 3.7108 3.6207 C.2 1 noname 0.0305 35 C23 -2.6633 3.5609 4.3989 C.2 1 noname 0.0714 36 S2 -3.8191 4.7591 3.8015 S.3 1 noname -0.1743 37 H1 -12.0660 -3.8666 -2.6799 H 1 noname 0.0440 38 H2 -11.7572 -3.0215 -4.2157 H 1 noname 0.0440 39 H3 -12.6075 -4.5852 -4.2157 H 1 noname 0.0440 40 H4 -9.1927 -1.7283 -4.8298 H 1 noname 0.0458 41 H5 -10.2243 -2.4655 -3.4310 H 1 noname 0.0458 42 H6 -7.7289 -5.0297 -3.5619 H 1 noname 0.0458 43 H7 -7.5400 -4.8635 -5.4330 H 1 noname 0.0458 44 H8 -8.0984 -0.8659 -3.0498 H 1 noname 0.0444 45 H9 -8.5061 -2.3633 -1.9748 H 1 noname 0.0444 46 H10 -5.6700 -3.9343 -3.9982 H 1 noname 0.0444 47 H11 -6.5740 -2.7199 -5.1261 H 1 noname 0.0444 48 H12 -6.4985 -3.8239 -1.6324 H 1 noname 0.0515 49 H13 -4.0077 -3.3180 -1.0472 H 1 noname 0.0250 50 H14 -4.3682 -4.1497 -2.5790 H 1 noname 0.0250 51 H15 -3.9839 -2.4118 -2.5790 H 1 noname 0.0250 52 H16 -7.9660 -3.2057 0.1411 H 1 noname 0.0843 53 H17 -4.7293 -0.6405 -1.1263 H 1 noname 0.0635 54 H18 -8.2175 0.1572 2.9729 H 1 noname 0.1357 55 H19 -5.0963 0.3016 4.0651 H 1 noname 0.0662 56 H20 -8.3109 2.8617 2.5457 H 1 noname 0.0639 57 H21 -0.9007 0.7138 0.5837 H 1 noname 0.1273 58 H22 -0.6375 2.4433 0.5837 H 1 noname 0.1273 59 H23 -5.1157 5.1641 1.1556 H 1 noname 0.0312 60 H24 -4.2172 5.3009 -0.3748 H 1 noname 0.0312 61 H25 -5.8861 4.6820 -0.3748 H 1 noname 0.0312 62 H26 -6.9348 4.9569 3.0003 H 1 noname 0.0638 63 H27 -1.6251 3.5357 4.7298 H 1 noname 0.0959 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 11 10 1 12 11 12 1 13 11 13 1 14 12 14 2 15 12 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 17 19 1 20 17 18 1 21 18 20 1 22 19 21 2 23 19 22 1 24 20 23 1 25 21 24 1 26 22 25 2 27 23 26 2 28 23 27 1 29 24 28 2 30 24 29 1 31 25 30 1 32 25 28 1 33 26 31 1 34 27 32 2 35 31 33 1 36 31 34 2 37 32 34 1 38 33 35 2 39 34 36 1 40 35 36 1 41 5 37 1 42 5 38 1 43 5 39 1 44 6 40 1 45 6 41 1 46 7 42 1 47 7 43 1 48 8 44 1 49 8 45 1 50 9 46 1 51 9 47 1 52 11 48 1 53 13 49 1 54 13 50 1 55 13 51 1 56 14 52 1 57 15 53 1 58 20 54 1 59 26 55 1 60 27 56 1 61 29 57 1 62 29 58 1 63 30 59 1 64 30 60 1 65 30 61 1 66 32 62 1 67 35 63 1 @SUBSTRUCTURE 1 noname 1