@MOLECULE 127412 56 60 1 SMALL USER_CHARGES @ATOM 1 O1 6.7525 0.0445 1.6250 O.2 1 noname -0.2509 2 C1 5.5260 0.2852 1.6439 C.2 1 noname 0.1315 3 N1 4.8920 1.1531 0.8085 N.3 1 noname -0.0966 4 N2 4.6460 -0.2776 2.4934 N.3 1 noname -0.1028 5 C2 3.5825 1.1521 1.1448 C.2 1 noname 0.0661 6 C3 5.4452 1.9085 -0.2886 C.3 1 noname 0.0261 7 C4 3.4564 0.2722 2.2277 C.2 1 noname 0.0538 8 C5 4.9241 -1.2547 3.4712 C.3 1 noname 0.0008 9 C6 2.4530 1.8051 0.6100 C.2 1 noname 0.0543 10 C7 5.6928 3.4206 0.0611 C.3 1 noname -0.0231 11 C8 6.5401 1.1731 -1.1322 C.3 1 noname -0.0231 12 C9 2.2316 0.0890 2.8942 C.2 1 noname 0.0381 13 N3 2.4452 2.5420 -0.5379 N.2 1 noname -0.2164 14 C10 1.2191 1.6203 1.3114 C.2 1 noname 0.0280 15 C11 7.0124 4.0183 -0.5133 C.3 1 noname 0.0086 16 C12 7.9565 1.5939 -0.6410 C.3 1 noname 0.0086 17 N4 1.1660 0.8017 2.4107 N.2 1 noname -0.2297 18 C13 1.2992 3.1046 -1.0329 C.2 1 noname 0.0261 19 C14 0.0423 2.2273 0.8419 C.2 1 noname 0.0050 20 N5 8.1738 3.0727 -0.5765 N.3 1 noname -0.0571 21 C15 1.3649 3.8192 -2.2448 C.2 1 noname -0.0085 22 C16 0.0745 2.9782 -0.3357 C.2 1 noname -0.0015 23 C17 9.4228 3.5582 -0.5751 C.2 1 noname -0.0220 24 C18 2.5803 4.5010 -2.6029 C.2 1 noname 0.0185 25 C19 0.2311 3.8749 -3.1370 C.2 1 noname -0.0196 26 O2 10.3971 2.7768 -0.6275 O.2 1 noname -0.2856 27 N6 9.6273 4.8812 -0.5175 N.3 1 noname -0.0696 28 N7 2.5887 5.1872 -3.7961 N.2 1 noname -0.2564 29 C20 0.2667 4.5981 -4.3577 C.2 1 noname -0.0272 30 N8 10.8781 5.3674 -0.5161 N.3 1 noname -0.2161 31 C21 1.4959 5.2476 -4.6476 C.2 1 noname 0.0048 32 C22 1.6135 6.0073 -5.8888 C.3 1 noname 0.0320 33 H1 4.5792 1.8850 -0.9502 H 1 noname 0.0477 34 H2 4.8007 -0.8210 4.4636 H 1 noname 0.0404 35 H3 4.2373 -2.0928 3.3529 H 1 noname 0.0404 36 H4 5.9493 -1.6055 3.3529 H 1 noname 0.0404 37 H5 4.8884 3.9728 -0.4247 H 1 noname 0.0296 38 H6 5.8039 3.4599 1.1447 H 1 noname 0.0296 39 H7 6.4400 0.1089 -0.9192 H 1 noname 0.0296 40 H8 6.4451 1.5353 -2.1559 H 1 noname 0.0296 41 H9 2.1132 -0.5769 3.7490 H 1 noname 0.0857 42 H10 6.8052 4.2720 -1.5529 H 1 noname 0.0436 43 H11 7.3252 4.7945 0.1852 H 1 noname 0.0436 44 H12 8.0403 1.2523 0.3907 H 1 noname 0.0436 45 H13 8.6625 1.2387 -1.3917 H 1 noname 0.0436 46 H14 -0.8933 2.1160 1.3899 H 1 noname 0.0646 47 H15 -0.8350 3.4543 -0.7020 H 1 noname 0.0646 48 H16 3.4766 4.4977 -1.9826 H 1 noname 0.0846 49 H17 -0.6885 3.3499 -2.8787 H 1 noname 0.0630 50 H18 8.8392 5.5115 -0.4752 H 1 noname 0.1516 51 H19 -0.5919 4.6511 -5.0271 H 1 noname 0.0641 52 H20 11.6657 4.7351 -0.5156 H 1 noname 0.1378 53 H21 11.0319 6.3656 -0.5156 H 1 noname 0.1378 54 H22 1.6932 5.3188 -6.7300 H 1 noname 0.0295 55 H23 0.7315 6.6352 -6.0154 H 1 noname 0.0295 56 H24 2.5036 6.6352 -5.8475 H 1 noname 0.0295 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 2 30 23 27 1 31 24 28 1 32 25 29 2 33 27 30 1 34 28 31 2 35 29 31 1 36 31 32 1 37 6 33 1 38 8 34 1 39 8 35 1 40 8 36 1 41 10 37 1 42 10 38 1 43 11 39 1 44 11 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 16 44 1 49 16 45 1 50 19 46 1 51 22 47 1 52 24 48 1 53 25 49 1 54 27 50 1 55 29 51 1 56 30 52 1 57 30 53 1 58 32 54 1 59 32 55 1 60 32 56 1 @SUBSTRUCTURE 1 noname 1