@MOLECULE 112500464 80 85 1 SMALL USER_CHARGES @ATOM 1 S1 9.0436 6.3470 -3.6735 S 1 noname -0.0436 2 S2 6.8050 10.6281 -8.8330 S 1 noname -0.0436 3 O1 7.2076 11.9719 -9.7754 O.3 1 noname -0.1482 4 O2 9.6868 5.4421 -2.3992 O.3 1 noname -0.1482 5 O3 8.7100 5.3827 -4.8929 O.2 1 noname -0.1681 6 O4 5.5383 9.9006 -9.4611 O.2 1 noname -0.1681 7 O5 6.4651 11.1009 -7.3535 O.2 1 noname -0.1681 8 O6 7.7128 7.0707 -3.1907 O.2 1 noname -0.1681 9 N1 13.8343 7.6326 -4.5912 N.3 1 noname 0.0348 10 N2 10.0862 7.9479 -11.4688 N.3 1 noname 0.0348 11 N3 14.9016 7.3595 -6.6063 N.2 1 noname -0.2440 12 N4 10.6871 6.6819 -13.3313 N.2 1 noname -0.2440 13 N5 15.3681 9.2917 -5.3482 N.2 1 noname -0.2458 14 N6 10.7237 5.6619 -11.2249 N.2 1 noname -0.2458 15 N7 15.5561 7.2681 -8.7764 N.3 1 noname 0.0329 16 N8 11.5493 5.5492 -15.1947 N.3 1 noname 0.0329 17 N9 11.2551 4.4138 -13.1427 N.2 1 noname -0.2458 18 N10 16.3288 9.0193 -7.4624 N.2 1 noname -0.2458 19 N11 16.7582 10.9694 -6.2602 N.3 1 noname -0.0763 20 N12 11.3464 3.4254 -11.0290 N.3 1 noname -0.0763 21 C1 9.8373 8.8054 -4.7276 C.2 1 noname 0.0169 22 C2 8.6874 8.9402 -7.5978 C.2 1 noname 0.0169 23 C3 8.1540 9.5186 -8.7944 C.2 1 noname 0.0300 24 C4 10.2050 7.5441 -4.1802 C.2 1 noname 0.0300 25 C5 8.5273 9.0841 -5.0785 C.2 1 noname -0.0266 26 C6 8.0525 9.1574 -6.3389 C.2 1 noname -0.0266 27 C7 12.5605 8.1062 -4.5258 C.2 1 noname -0.0066 28 C8 9.7590 8.3025 -10.1959 C.2 1 noname -0.0066 29 C9 11.5709 7.2004 -4.0936 C.2 1 noname 0.0290 30 C10 8.6868 9.2053 -10.0662 C.2 1 noname 0.0290 31 C11 10.8334 9.7616 -5.0258 C.2 1 noname -0.0275 32 C12 9.8302 8.0963 -7.7591 C.2 1 noname -0.0275 33 C13 10.3685 7.7955 -9.0277 C.2 1 noname -0.0149 34 C14 12.1925 9.4110 -4.9342 C.2 1 noname -0.0149 35 C15 10.5105 6.7638 -11.9875 C.2 1 noname 0.0941 36 C16 14.7433 8.0869 -5.4798 C.2 1 noname 0.0941 37 C17 11.0895 5.5211 -13.9166 C.2 1 noname 0.0941 38 C18 15.6736 7.8408 -7.5922 C.2 1 noname 0.0941 39 C19 11.1035 4.4955 -11.7981 C.2 1 noname 0.0916 40 C20 16.1688 9.7612 -6.3424 C.2 1 noname 0.0916 41 C21 14.8648 7.8895 -9.7697 C.2 1 noname -0.0303 42 C22 12.8780 5.6705 -15.5713 C.2 1 noname -0.0303 43 C23 13.2336 5.8601 -16.9338 C.2 1 noname -0.0552 44 C24 14.9382 7.2520 -11.0204 C.2 1 noname -0.0552 45 C25 14.1557 9.1392 -9.6419 C.2 1 noname -0.0552 46 C26 13.9340 5.6769 -14.6037 C.2 1 noname -0.0552 47 C27 14.4212 7.9412 -12.1383 C.2 1 noname -0.0623 48 C28 14.5706 6.1667 -17.2976 C.2 1 noname -0.0623 49 C29 15.2778 5.9314 -14.9640 C.2 1 noname -0.0623 50 C30 13.4618 9.6711 -10.7487 C.2 1 noname -0.0623 51 C31 13.6060 9.0717 -12.0214 C.2 1 noname -0.0805 52 C32 15.5992 6.2115 -16.3381 C.2 1 noname -0.0805 53 H1 7.0803 9.3880 -6.3847 H 1 noname 0.0629 54 H2 7.8950 9.2276 -4.3142 H 1 noname 0.0629 55 H3 8.2694 9.5999 -10.9209 H 1 noname 0.0656 56 H4 11.8468 6.2699 -3.7559 H 1 noname 0.0656 57 H5 10.2828 7.6476 -6.9633 H 1 noname 0.0630 58 H6 10.5926 10.7070 -5.3444 H 1 noname 0.0630 59 H7 11.1927 7.1853 -9.1081 H 1 noname 0.0639 60 H8 12.9011 10.1065 -5.1883 H 1 noname 0.0639 61 H9 13.8181 6.6630 -4.6122 H 1 noname 0.1373 62 H10 9.4742 8.3724 -12.0901 H 1 noname 0.1373 63 H11 15.2220 6.3641 -8.6666 H 1 noname 0.1373 64 H12 11.0074 6.1585 -15.7200 H 1 noname 0.1373 65 H13 12.5734 5.7662 -17.7011 H 1 noname 0.0639 66 H14 15.3963 6.3328 -11.0920 H 1 noname 0.0639 67 H15 13.7001 5.4803 -13.6305 H 1 noname 0.0639 68 H16 14.1778 9.6855 -8.7666 H 1 noname 0.0639 69 H17 14.6428 7.6273 -13.0619 H 1 noname 0.0623 70 H18 14.7907 6.3586 -18.2749 H 1 noname 0.0623 71 H19 12.8583 10.4850 -10.6316 H 1 noname 0.0623 72 H20 16.0122 5.9165 -14.2563 H 1 noname 0.0623 73 H21 13.1262 9.4551 -12.8358 H 1 noname 0.0622 74 H22 16.5552 6.4385 -16.6119 H 1 noname 0.0622 75 H23 11.6058 2.6770 -11.5890 H 1 noname 0.1273 76 H24 12.0639 3.6291 -10.4089 H 1 noname 0.1273 77 H25 16.5135 11.3922 -5.4222 H 1 noname 0.1273 78 H26 17.7215 10.8626 -6.2993 H 1 noname 0.1273 79 H27 8.0469 12.3594 -9.4500 H 1 noname 0.2388 80 H28 9.0931 4.6877 -2.2021 H 1 noname 0.2388 @BOND 1 1 4 1 2 1 5 2 3 1 8 2 4 1 24 1 5 2 3 1 6 2 6 2 7 2 7 2 8 2 23 1 9 3 79 1 10 4 80 1 11 9 27 1 12 9 36 1 13 9 61 1 14 10 28 1 15 10 35 1 16 10 62 1 17 11 36 1 18 11 38 2 19 12 35 1 20 12 37 2 21 13 36 2 22 13 40 1 23 14 35 2 24 14 39 1 25 15 38 1 26 15 41 1 27 15 63 1 28 16 37 1 29 16 42 1 30 16 64 1 31 17 37 1 32 17 39 2 33 18 38 1 34 18 40 2 35 19 40 1 36 19 77 1 37 19 78 1 38 20 39 1 39 20 75 1 40 20 76 1 41 21 24 2 42 21 25 1 43 21 31 1 44 22 23 2 45 22 26 1 46 22 32 1 47 23 30 1 48 24 29 1 49 25 26 2 50 25 54 1 51 26 53 1 52 27 29 2 53 27 34 1 54 28 30 2 55 28 33 1 56 29 56 1 57 30 55 1 58 31 34 2 59 31 58 1 60 32 33 2 61 32 57 1 62 33 59 1 63 34 60 1 64 41 44 2 65 41 45 1 66 42 43 2 67 42 46 1 68 43 48 1 69 43 65 1 70 44 47 1 71 44 66 1 72 45 50 2 73 45 68 1 74 46 49 2 75 46 67 1 76 47 51 2 77 47 69 1 78 48 52 2 79 48 70 1 80 49 52 1 81 49 72 1 82 50 51 1 83 50 71 1 84 51 73 1 85 52 74 1 @SUBSTRUCTURE 1 noname 1