@MOLECULE 90478794 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 1.4176 4.1519 3.0487 O.3 1 noname -0.3581 2 O2 -4.8424 -0.3557 5.9715 O.3 1 noname -0.3930 3 N1 2.1075 4.9044 1.0231 N.3 1 noname -0.2895 4 C1 -1.4400 4.0852 3.6095 C.3 1 noname -0.0300 5 C2 -0.8118 5.0291 2.4718 C.3 1 noname 0.0012 6 C3 -2.8006 3.3609 3.2592 C.3 1 noname -0.0345 7 C4 -2.8968 2.1339 4.2539 C.3 1 noname -0.0303 8 C5 -2.9095 2.5730 5.7616 C.3 1 noname -0.0269 9 C6 -0.7913 4.1648 1.1033 C.3 1 noname -0.0294 10 C7 -1.4270 4.6101 5.0873 C.3 1 noname -0.0490 11 C8 -2.8805 2.8004 1.8084 C.3 1 noname -0.0496 12 C9 0.6837 5.3889 2.8948 C.3 1 noname 0.0781 13 C10 -1.6649 3.4458 6.1149 C.3 1 noname -0.0472 14 C11 -2.1951 3.6194 0.7006 C.3 1 noname -0.0494 15 C12 -3.9809 1.0379 4.1665 C.3 1 noname -0.0233 16 C13 -2.9701 1.1817 6.4382 C.3 1 noname -0.0213 17 C14 0.3441 3.0799 1.0702 C.3 1 noname -0.0097 18 C15 -3.6581 0.2114 5.4312 C.3 1 noname 0.0549 19 C16 -1.5745 6.3902 2.3136 C.3 1 noname -0.0566 20 C17 1.6440 3.6740 1.7110 C.3 1 noname 0.1086 21 C18 1.5888 6.0403 1.8208 C.3 1 noname 0.0246 22 C19 -4.1477 3.3522 6.3043 C.3 1 noname -0.0593 23 H1 -0.7072 3.2749 3.6533 H 1 noname 0.0312 24 H2 -3.6358 4.0519 3.4051 H 1 noname 0.0309 25 H3 -1.9764 1.5601 4.0406 H 1 noname 0.0312 26 H4 -0.5344 4.8048 0.2477 H 1 noname 0.0311 27 H5 -2.2011 5.3675 5.2108 H 1 noname 0.0270 28 H6 -0.4774 5.0963 5.3107 H 1 noname 0.0270 29 H7 -3.9236 2.6300 1.5417 H 1 noname 0.0270 30 H8 -2.3354 1.8570 1.8401 H 1 noname 0.0270 31 H9 0.6430 5.9703 3.8159 H 1 noname 0.0623 32 H10 -1.7856 3.8626 7.1148 H 1 noname 0.0272 33 H11 -0.7961 2.7907 6.0510 H 1 noname 0.0272 34 H12 -2.8388 4.4504 0.4120 H 1 noname 0.0270 35 H13 -2.1094 3.0124 -0.2007 H 1 noname 0.0270 36 H14 -4.9662 1.4923 4.2711 H 1 noname 0.0296 37 H15 -3.9521 0.4608 3.2423 H 1 noname 0.0296 38 H16 -3.5678 1.2455 7.3474 H 1 noname 0.0298 39 H17 -1.9276 0.8863 6.5573 H 1 noname 0.0298 40 H18 0.0269 2.2046 1.6371 H 1 noname 0.0310 41 H19 0.5233 2.7457 0.0483 H 1 noname 0.0310 42 H20 -2.9714 -0.5950 5.1527 H 1 noname 0.0600 43 H21 -1.1019 6.9826 1.5301 H 1 noname 0.0237 44 H22 -1.5387 6.9384 3.2551 H 1 noname 0.0237 45 H23 -2.6130 6.1958 2.0457 H 1 noname 0.0237 46 H24 2.4001 2.8897 1.6774 H 1 noname 0.0776 47 H25 2.4194 6.5519 2.3072 H 1 noname 0.0455 48 H26 1.0609 6.7757 1.2138 H 1 noname 0.0455 49 H27 -3.9993 3.5804 7.3598 H 1 noname 0.0236 50 H28 -5.0420 2.7402 6.1871 H 1 noname 0.0236 51 H29 -4.2667 4.2802 5.7452 H 1 noname 0.0236 52 H30 3.1292 4.9286 1.0200 H 1 noname 0.1248 53 H31 -4.6199 -0.8757 6.7718 H 1 noname 0.2104 @BOND 1 1 12 1 2 1 20 1 3 18 2 1 4 2 53 1 5 3 20 1 6 3 21 1 7 3 52 1 8 4 5 1 9 4 6 1 10 4 10 1 11 4 23 1 12 5 9 1 13 5 12 1 14 5 19 1 15 6 7 1 16 6 11 1 17 6 24 1 18 7 8 1 19 7 15 1 20 7 25 1 21 8 13 1 22 8 16 1 23 8 22 1 24 9 14 1 25 9 17 1 26 9 26 1 27 10 13 1 28 10 27 1 29 10 28 1 30 11 14 1 31 11 29 1 32 11 30 1 33 12 21 1 34 12 31 1 35 13 32 1 36 13 33 1 37 14 34 1 38 14 35 1 39 15 18 1 40 15 36 1 41 15 37 1 42 16 18 1 43 16 38 1 44 16 39 1 45 17 20 1 46 17 40 1 47 17 41 1 48 18 42 1 49 19 43 1 50 19 44 1 51 19 45 1 52 20 46 1 53 21 47 1 54 21 48 1 55 22 49 1 56 22 50 1 57 22 51 1 @SUBSTRUCTURE 1 noname 1