@MOLECULE 91827145 41 43 1 SMALL USER_CHARGES @ATOM 1 O1 1.4324 -2.1838 1.0772 O.3 1 noname -0.2708 2 O2 1.4058 -5.6059 -0.1706 O.3 1 noname -0.3730 3 N1 -0.8138 -0.9282 0.0547 N.3 1 noname -0.1259 4 N2 4.0300 -5.3935 -0.1091 N.3 1 noname -0.3117 5 C1 -3.1269 -0.0284 0.4192 C.3 1 noname -0.0359 6 C2 -2.6074 0.5161 1.7803 C.3 1 noname 0.0112 7 C3 -0.5567 -0.9060 1.4048 C.2 1 noname -0.0107 8 C4 -1.9838 -0.3810 -0.5742 C.3 1 noname 0.0032 9 C5 -1.4324 -0.2214 2.3066 C.2 1 noname -0.0557 10 C6 1.9157 -4.2472 -0.0899 C.3 1 noname 0.0939 11 C7 3.4059 -4.1191 0.3272 C.3 1 noname 0.0240 12 C8 0.5859 -1.5720 1.9276 C.2 1 noname -0.0149 13 C9 0.9668 -3.5124 0.8315 C.3 1 noname 0.0809 14 C10 3.5043 -6.6166 0.5609 C.3 1 noname 0.0189 15 C11 -1.1533 -0.2183 3.6980 C.2 1 noname -0.0782 16 C12 1.9616 -6.5996 0.7365 C.3 1 noname 0.0597 17 C13 0.3354 -0.5142 -0.6495 C.3 1 noname -0.0083 18 C14 0.8642 -1.5630 3.3232 C.2 1 noname -0.0422 19 C15 -0.0131 -0.8913 4.2059 C.2 1 noname -0.0840 20 H1 -3.7906 0.7063 -0.0366 H 1 noname 0.0283 21 H2 -3.6464 -0.9616 0.6371 H 1 noname 0.0283 22 H3 -3.4128 0.4877 2.5142 H 1 noname 0.0317 23 H4 -2.3055 1.5602 1.6975 H 1 noname 0.0317 24 H5 -2.3556 -1.0814 -1.3220 H 1 noname 0.0434 25 H6 -1.6656 0.5418 -1.0592 H 1 noname 0.0434 26 H7 1.8602 -3.7940 -1.0806 H 1 noname 0.0641 27 H8 3.4736 -4.0339 1.4117 H 1 noname 0.0455 28 H9 3.8437 -3.2459 -0.1565 H 1 noname 0.0455 29 H10 -0.0230 -3.4723 0.3767 H 1 noname 0.0599 30 H11 0.8966 -4.0158 1.7957 H 1 noname 0.0599 31 H12 3.7952 -7.4977 -0.0112 H 1 noname 0.0451 32 H13 3.9298 -6.7022 1.5607 H 1 noname 0.0451 33 H14 -1.7779 0.2722 4.3381 H 1 noname 0.0626 34 H15 1.5572 -7.5817 0.4915 H 1 noname 0.0579 35 H16 1.7407 -6.2873 1.7572 H 1 noname 0.0579 36 H17 5.0419 -5.3404 0.0241 H 1 noname 0.1224 37 H18 0.1316 -0.5318 -1.7201 H 1 noname 0.0398 38 H19 0.6016 0.4986 -0.3470 H 1 noname 0.0398 39 H20 1.1615 -1.1892 -0.4257 H 1 noname 0.0398 40 H21 1.6914 -2.0381 3.6845 H 1 noname 0.0650 41 H22 0.1743 -0.8910 5.2085 H 1 noname 0.0623 @BOND 1 1 12 1 2 1 13 1 3 2 10 1 4 2 16 1 5 3 7 1 6 3 8 1 7 3 17 1 8 4 11 1 9 4 14 1 10 4 36 1 11 5 6 1 12 5 8 1 13 5 20 1 14 5 21 1 15 6 9 1 16 6 22 1 17 6 23 1 18 7 9 2 19 7 12 1 20 8 24 1 21 8 25 1 22 9 15 1 23 10 11 1 24 10 13 1 25 10 26 1 26 11 27 1 27 11 28 1 28 12 18 2 29 13 29 1 30 13 30 1 31 14 16 1 32 14 31 1 33 14 32 1 34 15 19 2 35 15 33 1 36 16 34 1 37 16 35 1 38 17 37 1 39 17 38 1 40 17 39 1 41 18 19 1 42 18 40 1 43 19 41 1 @SUBSTRUCTURE 1 noname 1