@MOLECULE 115962 67 70 1 SMALL USER_CHARGES @ATOM 1 S1 0.7113 3.7037 4.4030 S 1 noname -0.0601 2 O1 1.7367 2.9140 3.4793 O.2 1 noname -0.1924 3 O2 -0.0011 2.6856 5.3949 O.2 1 noname -0.1924 4 N1 -0.4818 4.4754 3.4126 N.3 1 noname 0.0117 5 C1 1.5971 4.9484 5.3550 C.3 1 noname 0.0688 6 C2 -1.2465 3.4386 2.6547 C.3 1 noname 0.0295 7 C3 -1.2838 5.4215 4.2452 C.3 1 noname 0.0295 8 C4 2.2983 5.9170 4.4005 C.3 1 noname -0.0476 9 C5 -2.4012 4.0877 1.8227 C.3 1 noname 0.0203 10 C6 -2.4606 6.0453 3.4277 C.3 1 noname 0.0203 11 N2 -3.2366 5.0192 2.6441 N.3 1 noname -0.0659 12 C7 -4.4326 4.3132 3.2124 C.2 1 noname 0.0160 13 O3 -4.8062 3.2453 2.6809 O.2 1 noname -0.2946 14 C8 -5.1895 4.8295 4.3782 C.2 1 noname -0.0086 15 C9 -6.5563 5.2107 4.2010 C.2 1 noname -0.0069 16 C10 -4.5248 4.8842 5.6428 C.2 1 noname -0.0110 17 C11 -7.2568 5.7332 5.3260 C.2 1 noname -0.0240 18 C12 -7.2145 5.0686 2.9056 C.3 1 noname 0.0087 19 C13 -5.2357 5.4161 6.7498 C.2 1 noname -0.0274 20 C14 -6.6094 5.8677 6.6001 C.2 1 noname -0.0146 21 C15 -7.2986 6.4678 7.7325 C.2 1 noname 0.0474 22 N3 -6.4646 6.9462 8.7187 N.2 1 noname -0.2232 23 C16 -8.7246 6.6084 7.9128 C.2 1 noname 0.0397 24 C17 -6.8857 7.5233 9.8786 C.2 1 noname 0.0453 25 C18 -9.7126 6.2555 7.1005 C.1 1 noname -0.0102 26 C19 -9.1369 7.1982 9.1210 C.2 1 noname 0.0368 27 N4 -8.2341 7.6260 10.0480 N.2 1 noname -0.2318 28 C20 -10.6391 5.9548 6.3880 C.1 1 noname -0.0269 29 C21 -10.5636 7.3557 9.3881 C.3 1 noname 0.0467 30 C22 -11.6476 5.6128 5.5925 C.2 1 noname -0.0258 31 C23 -10.8865 8.8394 9.5762 C.3 1 noname -0.0597 32 C24 -11.4113 4.7738 4.4589 C.2 1 noname 0.0129 33 C25 -12.9850 6.0701 5.8447 C.2 1 noname -0.0243 34 N5 -12.4936 4.4490 3.6653 N.2 1 noname -0.2633 35 C26 -14.0877 5.7215 5.0106 C.2 1 noname -0.0315 36 C27 -13.7846 4.8848 3.9008 C.2 1 noname 0.0173 37 N6 -14.7672 4.5126 3.0691 N.3 1 noname -0.1209 38 H1 0.8820 5.5761 5.8865 H 1 noname 0.0474 39 H2 2.4163 4.4761 5.8972 H 1 noname 0.0474 40 H3 -0.5377 3.0114 1.9453 H 1 noname 0.0458 41 H4 -1.7099 2.8047 3.4108 H 1 noname 0.0458 42 H5 -1.7269 4.8130 5.0336 H 1 noname 0.0458 43 H6 -0.6037 6.2339 4.5009 H 1 noname 0.0458 44 H7 2.8407 6.6664 4.9770 H 1 noname 0.0243 45 H8 2.9977 5.3655 3.7722 H 1 noname 0.0243 46 H9 1.5559 6.4092 3.7722 H 1 noname 0.0243 47 H10 -1.9333 4.7134 1.0627 H 1 noname 0.0449 48 H11 -3.0729 3.2817 1.5272 H 1 noname 0.0449 49 H12 -3.1669 6.4495 4.1529 H 1 noname 0.0449 50 H13 -2.0116 6.7000 2.6808 H 1 noname 0.0449 51 H14 -3.5010 4.5289 5.7601 H 1 noname 0.0631 52 H15 -8.2984 6.0330 5.2108 H 1 noname 0.0632 53 H16 -7.3329 4.0105 2.6724 H 1 noname 0.0280 54 H17 -8.1944 5.5446 2.9417 H 1 noname 0.0280 55 H18 -6.6074 5.5446 2.1355 H 1 noname 0.0280 56 H19 -4.7279 5.4777 7.7124 H 1 noname 0.0629 57 H20 -6.1825 7.8832 10.6297 H 1 noname 0.1061 58 H21 -11.0763 7.0189 8.4871 H 1 noname 0.0329 59 H22 -10.7476 6.8556 10.3390 H 1 noname 0.0329 60 H23 -10.9363 9.0682 10.6408 H 1 noname 0.0234 61 H24 -10.1070 9.4427 9.1110 H 1 noname 0.0234 62 H25 -11.8462 9.0642 9.1110 H 1 noname 0.0234 63 H26 -10.4238 4.3887 4.2044 H 1 noname 0.0853 64 H27 -13.1714 6.7099 6.7072 H 1 noname 0.0637 65 H28 -15.1002 6.0730 5.2092 H 1 noname 0.0656 66 H29 -15.4474 5.1902 2.7557 H 1 noname 0.1257 67 H30 -14.8276 3.5543 2.7557 H 1 noname 0.1257 @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 5 8 1 8 6 9 1 9 7 10 1 10 9 11 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 15 18 1 19 16 19 2 20 17 20 2 21 19 20 1 22 20 21 1 23 21 22 2 24 21 23 1 25 22 24 1 26 23 25 1 27 23 26 2 28 24 27 2 29 25 28 3 30 26 29 1 31 26 27 1 32 28 30 1 33 29 31 1 34 30 32 2 35 30 33 1 36 32 34 1 37 33 35 2 38 34 36 2 39 35 36 1 40 36 37 1 41 5 38 1 42 5 39 1 43 6 40 1 44 6 41 1 45 7 42 1 46 7 43 1 47 8 44 1 48 8 45 1 49 8 46 1 50 9 47 1 51 9 48 1 52 10 49 1 53 10 50 1 54 16 51 1 55 17 52 1 56 18 53 1 57 18 54 1 58 18 55 1 59 19 56 1 60 24 57 1 61 29 58 1 62 29 59 1 63 31 60 1 64 31 61 1 65 31 62 1 66 32 63 1 67 33 64 1 68 35 65 1 69 37 66 1 70 37 67 1 @SUBSTRUCTURE 1 noname 1