@MOLECULE 86580491 46 50 1 SMALL USER_CHARGES @ATOM 1 O1 3.7426 2.9186 -0.5470 O.3 1 noname -0.3914 2 O2 -1.8458 -1.5405 -0.4072 O.3 1 noname -0.2036 3 O3 -1.8359 -2.1332 -2.6760 O.2 1 noname -0.2558 4 N1 0.9086 1.3439 0.7692 N.3 1 noname -0.2946 5 N2 -3.3190 -5.5243 0.0435 N.3 1 noname -0.0226 6 C1 -0.3170 1.8825 0.0350 C.3 1 noname 0.0129 7 C2 1.5421 0.2044 -0.0289 C.3 1 noname 0.0129 8 C3 1.6063 2.2051 -1.5869 C.3 1 noname -0.0110 9 C4 0.0580 2.3888 -1.4108 C.3 1 noname -0.0320 10 C5 1.9603 0.6799 -1.4713 C.3 1 noname -0.0320 11 C6 2.3274 2.9960 -0.4278 C.3 1 noname 0.0697 12 C7 1.9100 2.4554 0.9845 C.3 1 noname 0.0252 13 C8 -1.3795 0.7569 -0.0306 C.3 1 noname -0.0103 14 C9 0.5266 -0.9658 -0.1345 C.3 1 noname -0.0103 15 C10 -0.8621 -0.5380 -0.7034 C.3 1 noname 0.0706 16 C11 -2.0725 -2.4390 -1.4874 C.2 1 noname 0.0973 17 C12 -2.6023 -3.7451 -1.1039 C.2 1 noname 0.0121 18 C13 -2.8136 -4.7724 -2.0081 C.2 1 noname -0.0095 19 C14 -2.8798 -4.2519 0.1744 C.2 1 noname -0.0488 20 C15 -3.3196 -5.8508 -1.2671 C.2 1 noname -0.0726 21 C16 -2.4760 -4.8799 -3.4014 C.2 1 noname -0.0329 22 C17 -3.6335 -7.1043 -1.8875 C.2 1 noname -0.0423 23 C18 -2.6676 -6.1544 -3.9918 C.2 1 noname -0.0530 24 C19 -3.2592 -7.2333 -3.2578 C.2 1 noname -0.0510 25 H1 -0.7854 2.6989 0.5916 H 1 noname 0.0468 26 H2 2.4180 -0.1922 0.4945 H 1 noname 0.0468 27 H3 1.9079 2.5803 -2.5647 H 1 noname 0.0330 28 H4 -0.4661 1.7874 -2.1537 H 1 noname 0.0286 29 H5 -0.3051 3.4106 -1.5222 H 1 noname 0.0286 30 H6 1.3966 0.1186 -2.2165 H 1 noname 0.0286 31 H7 3.0108 0.4334 -1.6252 H 1 noname 0.0286 32 H8 2.0705 4.0561 -0.4834 H 1 noname 0.0616 33 H9 1.4449 3.2574 1.5577 H 1 noname 0.0457 34 H10 2.7838 2.0370 1.4840 H 1 noname 0.0457 35 H11 -2.2585 1.1177 -0.5647 H 1 noname 0.0309 36 H12 -1.6171 0.4973 1.0011 H 1 noname 0.0309 37 H13 0.3927 -1.4204 0.8471 H 1 noname 0.0309 38 H14 0.9460 -1.7641 -0.7468 H 1 noname 0.0309 39 H15 -0.7647 -0.3118 -1.7760 H 1 noname 0.0611 40 H16 4.0197 3.3036 -1.4046 H 1 noname 0.2105 41 H17 -2.7692 -3.7465 1.0535 H 1 noname 0.0797 42 H18 -3.5891 -6.1064 0.7709 H 1 noname 0.1522 43 H19 -2.1196 -4.0861 -3.9336 H 1 noname 0.0629 44 H20 -4.0965 -7.8582 -1.3799 H 1 noname 0.0642 45 H21 -2.3786 -6.3064 -4.9581 H 1 noname 0.0622 46 H22 -3.4178 -8.1230 -3.7307 H 1 noname 0.0623 @BOND 1 1 11 1 2 1 40 1 3 2 15 1 4 2 16 1 5 3 16 2 6 4 6 1 7 4 7 1 8 4 12 1 9 5 19 1 10 5 20 1 11 5 42 1 12 6 9 1 13 6 13 1 14 6 25 1 15 7 10 1 16 7 14 1 17 7 26 1 18 8 9 1 19 8 10 1 20 8 11 1 21 8 27 1 22 9 28 1 23 9 29 1 24 10 30 1 25 10 31 1 26 11 12 1 27 11 32 1 28 12 33 1 29 12 34 1 30 13 15 1 31 13 35 1 32 13 36 1 33 14 15 1 34 14 37 1 35 14 38 1 36 15 39 1 37 16 17 1 38 17 18 1 39 17 19 2 40 18 20 1 41 18 21 2 42 19 41 1 43 20 22 2 44 21 23 1 45 21 43 1 46 22 24 1 47 22 44 1 48 23 24 2 49 23 45 1 50 24 46 1 @SUBSTRUCTURE 1 noname 1