@MOLECULE 50343195 50 53 1 SMALL USER_CHARGES @ATOM 1 S1 -5.9502 -2.1864 1.0774 S 1 noname -0.0828 2 O1 -6.0722 -2.2237 2.6622 O.2 1 noname -0.1921 3 O2 -6.1698 -3.6492 0.4943 O.2 1 noname -0.1921 4 N1 -7.1165 -1.1526 0.4501 N.3 1 noname 0.1365 5 C1 -4.3775 -1.6186 0.6333 C.2 1 noname 0.0091 6 C2 -8.3236 -1.5100 0.9092 C.2 1 noname 0.0981 7 C3 -7.1067 -1.2318 -0.9576 C.3 1 noname 0.0134 8 C4 -3.9489 -0.3633 1.0487 C.2 1 noname 0.0123 9 C5 -3.5425 -2.4178 -0.1389 C.2 1 noname 0.0123 10 N2 -8.6498 -2.7941 1.2282 N.2 1 noname -0.2038 11 N3 -9.3447 -0.6204 1.1019 N.2 1 noname -0.2169 12 C6 -2.6852 0.0928 0.6919 C.2 1 noname -0.0416 13 C7 -2.2789 -1.9616 -0.4957 C.2 1 noname -0.0416 14 C8 -9.8796 -3.2040 1.7035 C.2 1 noname 0.0332 15 C9 -10.6017 -0.9021 1.5654 C.2 1 noname 0.0171 16 C10 -1.8503 -0.7063 -0.0803 C.2 1 noname -0.0258 17 C11 -10.1095 -4.6018 2.0126 C.2 1 noname -0.0143 18 C12 -10.9216 -2.2247 1.8885 C.2 1 noname -0.0049 19 C13 -0.5230 -0.2272 -0.4551 C.3 1 noname 0.0026 20 C14 -11.3890 -5.0362 2.5133 C.2 1 noname 0.0145 21 C15 -9.0464 -5.5676 1.8224 C.2 1 noname -0.0158 22 C16 -11.5335 -6.3964 2.7813 C.2 1 noname 0.0501 23 C17 -9.2168 -6.9536 2.0956 C.2 1 noname -0.0004 24 S2 -12.8942 -7.3354 3.3691 S.3 1 noname -0.1494 25 C18 -10.4983 -7.3317 2.5693 C.2 1 noname 0.0416 26 C19 -12.1044 -8.9168 3.2877 C.2 1 noname 0.1125 27 N4 -10.8532 -8.6203 2.8455 N.2 1 noname -0.1898 28 N5 -12.6163 -10.1179 3.5893 N.3 1 noname -0.0936 29 C20 -11.8615 -11.2182 3.4655 C.2 1 noname 0.1372 30 O3 -12.3390 -12.3386 3.7469 O.2 1 noname -0.2752 31 C21 -10.4814 -11.1084 3.0020 C.3 1 noname 0.0099 32 H1 -7.1046 -2.2783 -1.2626 H 1 noname 0.0414 33 H2 -7.9939 -0.7392 -1.3554 H 1 noname 0.0414 34 H3 -6.2140 -0.7392 -1.3430 H 1 noname 0.0414 35 H4 -4.6036 0.2633 1.6542 H 1 noname 0.0639 36 H5 -3.8787 -3.4022 -0.4647 H 1 noname 0.0639 37 H6 -2.3491 1.0772 1.0177 H 1 noname 0.0625 38 H7 -1.6242 -2.5883 -1.1013 H 1 noname 0.0625 39 H8 -11.3273 -0.0960 1.6741 H 1 noname 0.0841 40 H9 -11.9155 -2.4752 2.2593 H 1 noname 0.0661 41 H10 0.0554 -0.0184 0.4449 H 1 noname 0.0279 42 H11 -0.0146 -0.9898 -1.0450 H 1 noname 0.0279 43 H12 -0.6190 0.6844 -1.0450 H 1 noname 0.0279 44 H13 -12.2232 -4.3558 2.6844 H 1 noname 0.0645 45 H14 -8.0742 -5.2364 1.4572 H 1 noname 0.0630 46 H15 -8.4166 -7.6794 1.9512 H 1 noname 0.0646 47 H16 -13.5710 -10.1939 3.9099 H 1 noname 0.1394 48 H17 -9.8127 -11.0551 3.8612 H 1 noname 0.0324 49 H18 -10.2299 -11.9811 2.3994 H 1 noname 0.0324 50 H19 -10.3712 -10.2068 2.3994 H 1 noname 0.0324 @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 2 8 5 9 1 9 6 10 2 10 6 11 1 11 8 12 1 12 9 13 2 13 10 14 1 14 11 15 2 15 12 16 2 16 13 16 1 17 14 17 1 18 14 18 2 19 15 18 1 20 16 19 1 21 17 20 2 22 17 21 1 23 20 22 1 24 21 23 2 25 22 24 1 26 22 25 2 27 23 25 1 28 24 26 1 29 25 27 1 30 26 28 1 31 26 27 2 32 28 29 1 33 29 30 2 34 29 31 1 35 7 32 1 36 7 33 1 37 7 34 1 38 8 35 1 39 9 36 1 40 12 37 1 41 13 38 1 42 15 39 1 43 18 40 1 44 19 41 1 45 19 42 1 46 19 43 1 47 20 44 1 48 21 45 1 49 23 46 1 50 28 47 1 51 31 48 1 52 31 49 1 53 31 50 1 @SUBSTRUCTURE 1 noname 1