@MOLECULE DB07091 58 60 1 SMALL USER_CHARGES @ATOM 1 O1 -4.5685 -2.1475 -2.2481 O.2 1 noname -0.2904 2 C1 -3.8708 -3.0883 -1.8113 C.2 1 noname 0.0474 3 N1 -2.6145 -3.5438 -2.3754 N.3 1 noname -0.0715 4 C2 -4.1998 -3.9552 -0.5883 C.3 1 noname 0.0907 5 C3 -2.0990 -2.4094 -3.1343 C.3 1 noname 0.0278 6 N2 -5.2615 -3.4670 0.2892 N.3 1 noname -0.0533 7 C4 -4.8975 -5.2596 -0.9785 C.3 1 noname -0.0274 8 C5 -1.0829 -2.9361 -4.0312 C.2 1 noname -0.0443 9 C6 -5.4337 -2.0712 0.7086 C.2 1 noname 0.0584 10 C7 -5.4567 -4.5400 1.2729 C.3 1 noname 0.0068 11 C8 -5.4989 -5.7578 0.3459 C.3 1 noname -0.0379 12 C9 0.2580 -3.1019 -3.5636 C.2 1 noname -0.0439 13 C10 -1.4971 -3.3064 -5.3563 C.2 1 noname -0.0439 14 O2 -4.5502 -1.2715 1.0859 O.2 1 noname -0.2855 15 C11 -6.9411 -1.8132 0.5802 C.3 1 noname 0.1208 16 C12 1.2264 -3.6710 -4.4514 C.2 1 noname -0.0343 17 C13 -0.5303 -3.8740 -6.2377 C.2 1 noname -0.0343 18 O3 -7.2354 -0.4690 0.9800 O.3 1 noname -0.3688 19 C14 0.8135 -4.0483 -5.7692 C.2 1 noname -0.0251 20 C15 -8.5209 -0.3831 1.6154 C.3 1 noname 0.0583 21 C16 1.7325 -4.5939 -6.6102 C.2 1 noname -0.0768 22 C17 -9.0767 1.0706 1.3804 C.3 1 noname -0.0267 23 C18 -8.4539 -0.7858 3.1393 C.3 1 noname -0.0267 24 N3 1.3919 -4.9390 -7.7894 N.2 1 noname -0.2746 25 N4 2.9677 -4.7649 -6.2087 N.3 1 noname -0.1374 26 C19 -9.6982 1.8781 2.5562 C.3 1 noname -0.0508 27 C20 -8.1191 0.3639 4.1274 C.3 1 noname -0.0508 28 C21 -9.0681 1.5852 3.9521 C.3 1 noname -0.0531 29 H1 -2.1905 -4.4537 -2.2638 H 1 noname 0.1314 30 H2 -3.2309 -3.9896 -0.0901 H 1 noname 0.0568 31 H3 -2.9139 -2.0327 -3.7525 H 1 noname 0.0483 32 H4 -1.5977 -1.7458 -2.4298 H 1 noname 0.0483 33 H5 -5.7187 -5.0129 -1.6514 H 1 noname 0.0288 34 H6 -4.1317 -5.9697 -1.2906 H 1 noname 0.0288 35 H7 -4.5644 -4.5938 1.8967 H 1 noname 0.0436 36 H8 -6.4356 -4.4040 1.7325 H 1 noname 0.0436 37 H9 -6.5459 -6.0022 0.1665 H 1 noname 0.0280 38 H10 -4.8260 -6.5107 0.7562 H 1 noname 0.0280 39 H11 0.5355 -2.8014 -2.5533 H 1 noname 0.0626 40 H12 -2.5254 -3.1595 -5.6866 H 1 noname 0.0626 41 H13 -7.2016 -1.8670 -0.4769 H 1 noname 0.0664 42 H14 -7.4530 -2.4509 1.3009 H 1 noname 0.0664 43 H15 2.2582 -3.8143 -4.1302 H 1 noname 0.0630 44 H16 -0.8124 -4.1684 -7.2485 H 1 noname 0.0630 45 H17 -9.1359 -1.1283 1.1109 H 1 noname 0.0603 46 H18 -8.2041 1.6550 1.0886 H 1 noname 0.0293 47 H19 -9.9032 0.9396 0.6819 H 1 noname 0.0293 48 H20 -9.4618 -1.1043 3.4055 H 1 noname 0.0293 49 H21 -7.6214 -1.4843 3.2242 H 1 noname 0.0293 50 H22 1.3735 -5.9468 -7.8532 H 1 noname 0.1888 51 H23 3.3239 -5.6973 -6.0540 H 1 noname 0.1257 52 H24 3.5638 -3.9644 -6.0540 H 1 noname 0.1257 53 H25 -9.4737 2.9236 2.3449 H 1 noname 0.0267 54 H26 -10.7341 1.5462 2.6248 H 1 noname 0.0267 55 H27 -8.3097 -0.0294 5.1259 H 1 noname 0.0267 56 H28 -7.1215 0.7123 3.8601 H 1 noname 0.0267 57 H29 -8.4392 2.4516 4.1569 H 1 noname 0.0266 58 H30 -9.9190 1.3648 4.5967 H 1 noname 0.0266 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 2 14 9 15 1 15 10 11 1 16 12 16 1 17 13 17 2 18 15 18 1 19 16 19 2 20 17 19 1 21 18 20 1 22 19 21 1 23 20 22 1 24 20 23 1 25 21 24 2 26 21 25 1 27 22 26 1 28 23 27 1 29 26 28 1 30 27 28 1 31 3 29 1 32 4 30 1 33 5 31 1 34 5 32 1 35 7 33 1 36 7 34 1 37 10 35 1 38 10 36 1 39 11 37 1 40 11 38 1 41 12 39 1 42 13 40 1 43 15 41 1 44 15 42 1 45 16 43 1 46 17 44 1 47 20 45 1 48 22 46 1 49 22 47 1 50 23 48 1 51 23 49 1 52 24 50 1 53 25 51 1 54 25 52 1 55 26 53 1 56 26 54 1 57 27 55 1 58 27 56 1 59 28 57 1 60 28 58 1 @SUBSTRUCTURE 1 noname 1