@MOLECULE 115954 71 75 1 SMALL USER_CHARGES @ATOM 1 S1 6.1171 5.4115 2.4649 S 1 noname 0.0453 2 O1 6.1289 3.8105 2.3409 O.2 1 noname -0.1917 3 O2 7.0169 5.8881 3.7055 O.2 1 noname -0.1917 4 C1 4.3722 5.9945 2.6490 C.3 1 noname 0.0728 5 C2 6.7033 6.1599 0.8749 C.3 1 noname 0.0588 6 C3 4.1032 6.3079 1.1530 C.3 1 noname 0.0272 7 C4 5.4004 6.8601 0.4446 C.3 1 noname -0.0199 8 N1 2.8550 7.1175 0.9864 N.3 1 noname -0.2964 9 C5 2.9615 8.5166 1.5474 C.3 1 noname 0.0119 10 C6 2.2997 6.9679 -0.4034 C.3 1 noname 0.0119 11 C7 1.6682 9.3406 1.3190 C.3 1 noname 0.0190 12 C8 1.0521 7.8702 -0.6434 C.3 1 noname 0.0190 13 N2 1.2275 9.2673 -0.1038 N.3 1 noname -0.0660 14 C9 1.8748 10.3645 -0.8922 C.2 1 noname 0.0159 15 O3 2.4085 11.3180 -0.2853 O.2 1 noname -0.2946 16 C10 1.8976 10.3472 -2.3656 C.2 1 noname -0.0086 17 C11 1.1294 11.3229 -3.0800 C.2 1 noname -0.0069 18 C12 2.7232 9.3754 -3.0079 C.2 1 noname -0.0110 19 C13 1.1527 11.2709 -4.5041 C.2 1 noname -0.0240 20 C14 0.3498 12.3354 -2.3738 C.3 1 noname 0.0087 21 C15 2.7264 9.3384 -4.4241 C.2 1 noname -0.0274 22 C16 1.9288 10.2712 -5.1939 C.2 1 noname -0.0146 23 C17 1.9063 10.1728 -6.6532 C.2 1 noname 0.0474 24 N3 2.2870 8.9216 -7.1478 N.2 1 noname -0.2232 25 C18 1.5346 11.2140 -7.6002 C.2 1 noname 0.0397 26 C19 2.3540 8.6158 -8.4709 C.2 1 noname 0.0453 27 C20 1.1273 12.4708 -7.3783 C.1 1 noname -0.0102 28 C21 1.6271 10.8447 -8.9640 C.2 1 noname 0.0368 29 N4 2.0262 9.5882 -9.3579 N.2 1 noname -0.2318 30 C22 0.7564 13.6060 -7.2093 C.1 1 noname -0.0269 31 C23 1.2876 11.8300 -9.9864 C.3 1 noname 0.0467 32 C24 0.3538 14.8357 -6.9995 C.2 1 noname -0.0258 33 C25 2.5037 12.0755 -10.8819 C.3 1 noname -0.0597 34 C26 -0.0421 15.2504 -5.6851 C.2 1 noname 0.0129 35 C27 0.3059 15.7832 -8.0857 C.2 1 noname -0.0243 36 N5 -0.4556 16.5527 -5.5194 N.2 1 noname -0.2633 37 C28 -0.1279 17.1275 -7.8814 C.2 1 noname -0.0315 38 C29 -0.5086 17.4807 -6.5549 C.2 1 noname 0.0173 39 N6 -0.9250 18.7285 -6.2997 N.3 1 noname -0.1209 40 H1 3.7066 5.1771 2.9261 H 1 noname 0.0479 41 H2 4.3237 6.9424 3.1850 H 1 noname 0.0479 42 H3 7.4326 6.9500 1.0538 H 1 noname 0.0463 43 H4 6.9026 5.3936 0.1258 H 1 noname 0.0463 44 H5 3.8279 5.4004 0.6156 H 1 noname 0.0480 45 H6 5.5086 7.8943 0.7713 H 1 noname 0.0296 46 H7 5.2884 6.6323 -0.6155 H 1 noname 0.0296 47 H8 3.0681 8.3950 2.6253 H 1 noname 0.0444 48 H9 3.7488 9.0055 0.9736 H 1 noname 0.0444 49 H10 3.0827 7.3288 -1.0703 H 1 noname 0.0444 50 H11 1.9593 5.9347 -0.4714 H 1 noname 0.0444 51 H12 0.8774 8.8635 1.8979 H 1 noname 0.0449 52 H13 1.9186 10.3864 1.4969 H 1 noname 0.0449 53 H14 0.9533 7.9863 -1.7227 H 1 noname 0.0449 54 H15 0.2365 7.4361 -0.0650 H 1 noname 0.0449 55 H16 3.3347 8.6803 -2.4325 H 1 noname 0.0631 56 H17 0.5730 12.0005 -5.0695 H 1 noname 0.0632 57 H18 0.4591 12.1935 -1.2986 H 1 noname 0.0280 58 H19 0.7094 13.3272 -2.6478 H 1 noname 0.0280 59 H20 -0.7010 12.2413 -2.6478 H 1 noname 0.0280 60 H21 3.3438 8.5910 -4.9224 H 1 noname 0.0629 61 H22 2.6598 7.6257 -8.8089 H 1 noname 0.1061 62 H23 0.5138 11.3700 -10.6010 H 1 noname 0.0329 63 H24 1.0798 12.7571 -9.4521 H 1 noname 0.0329 64 H25 3.3821 12.2528 -10.2612 H 1 noname 0.0234 65 H26 2.6738 11.2019 -11.5111 H 1 noname 0.0234 66 H27 2.3217 12.9467 -11.5111 H 1 noname 0.0234 67 H28 -0.0288 14.5840 -4.8226 H 1 noname 0.0853 68 H29 0.6054 15.4752 -9.0874 H 1 noname 0.0637 69 H30 -0.1666 17.8486 -8.6979 H 1 noname 0.0656 70 H31 -0.2523 19.4756 -6.2036 H 1 noname 0.1257 71 H32 -1.9117 18.9219 -6.2036 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 5 7 1 7 6 8 1 8 6 7 1 9 8 9 1 10 8 10 1 11 9 11 1 12 10 12 1 13 11 13 1 14 12 13 1 15 13 14 1 16 14 15 2 17 14 16 1 18 16 17 2 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 19 22 2 24 21 22 1 25 22 23 1 26 23 24 2 27 23 25 1 28 24 26 1 29 25 27 1 30 25 28 2 31 26 29 2 32 27 30 3 33 28 31 1 34 28 29 1 35 30 32 1 36 31 33 1 37 32 34 2 38 32 35 1 39 34 36 1 40 35 37 2 41 36 38 2 42 37 38 1 43 38 39 1 44 4 40 1 45 4 41 1 46 5 42 1 47 5 43 1 48 6 44 1 49 7 45 1 50 7 46 1 51 9 47 1 52 9 48 1 53 10 49 1 54 10 50 1 55 11 51 1 56 11 52 1 57 12 53 1 58 12 54 1 59 18 55 1 60 19 56 1 61 20 57 1 62 20 58 1 63 20 59 1 64 21 60 1 65 26 61 1 66 31 62 1 67 31 63 1 68 33 64 1 69 33 65 1 70 33 66 1 71 34 67 1 72 35 68 1 73 37 69 1 74 39 70 1 75 39 71 1 @SUBSTRUCTURE 1 noname 1