@MOLECULE 174737 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 5.8259 3.9313 -5.5213 O.2 1 noname -0.2976 2 C1 4.8851 3.7875 -4.7109 C.2 1 noname 0.0089 3 N1 3.6406 4.1416 -5.0592 N.3 1 noname -0.0882 4 C2 5.1301 3.2605 -3.4482 C.2 1 noname 0.0016 5 C3 4.0723 3.0874 -2.5070 C.2 1 noname 0.0213 6 C4 6.4493 2.8759 -3.0547 C.2 1 noname -0.0006 7 C5 4.3409 2.5324 -1.1972 C.2 1 noname -0.0032 8 C6 6.7436 2.3390 -1.7619 C.2 1 noname -0.0332 9 C7 3.3032 2.3372 -0.2438 C.2 1 noname 0.0831 10 C8 5.6760 2.1723 -0.8331 C.2 1 noname -0.0043 11 N2 3.4684 1.8510 1.0238 N.2 1 noname -0.2168 12 N3 2.0531 2.6704 -0.5987 N.2 1 noname -0.2238 13 C9 2.4489 1.7534 1.9193 C.2 1 noname 0.0564 14 C10 0.9935 2.6316 0.2323 C.2 1 noname 0.0617 15 N4 2.6763 1.2426 3.1686 N.2 1 noname -0.2040 16 C11 1.1429 2.1988 1.5622 C.2 1 noname 0.0084 17 N5 -0.1135 3.1137 -0.3054 N.3 1 noname -0.0854 18 C12 1.7035 1.1637 4.1321 C.2 1 noname 0.0301 19 C13 0.1244 2.1636 2.5597 C.2 1 noname -0.0086 20 C14 -1.0453 2.2301 -0.9479 C.3 1 noname 0.0365 21 C15 -0.1370 4.5388 -0.4258 C.3 1 noname 0.0284 22 C16 1.9953 0.6159 5.3758 C.2 1 noname -0.0382 23 C17 0.3953 1.6449 3.8527 C.2 1 noname -0.0094 24 C18 -1.7346 2.9142 -2.1847 C.3 1 noname 0.0625 25 C19 -2.1147 1.7981 0.0575 C.3 1 noname -0.0469 26 C20 -0.1218 4.8549 -1.9545 C.3 1 noname 0.0599 27 C21 2.9666 -0.3719 5.4896 C.2 1 noname -0.0113 28 C22 1.3157 1.0558 6.5057 C.2 1 noname -0.0221 29 O2 -1.0035 4.0238 -2.7814 O.3 1 noname -0.3783 30 C23 3.2584 -0.9197 6.7333 C.2 1 noname -0.0052 31 C24 1.6074 0.5080 7.7495 C.2 1 noname -0.0188 32 C25 2.5788 -0.4798 7.8633 C.2 1 noname 0.0214 33 C26 4.2787 -1.9572 6.8529 C.3 1 noname 0.0708 34 O3 2.8622 -1.0118 9.0712 O.3 1 noname -0.2736 35 O4 3.6936 -3.1376 7.3826 O.3 1 noname -0.3914 36 C27 3.8946 -0.2583 9.6899 C.3 1 noname 0.0423 37 H1 3.4109 5.1163 -5.1905 H 1 noname 0.1274 38 H2 2.9322 3.4337 -5.1905 H 1 noname 0.1274 39 H3 3.0603 3.3788 -2.7883 H 1 noname 0.0638 40 H4 7.2636 2.9970 -3.7691 H 1 noname 0.0630 41 H5 7.7620 2.0620 -1.4896 H 1 noname 0.0623 42 H6 5.8812 1.7684 0.1583 H 1 noname 0.0630 43 H7 -0.8734 2.5380 2.3309 H 1 noname 0.0632 44 H8 -0.4297 1.3842 -1.2539 H 1 noname 0.0492 45 H9 -1.0925 4.8592 -0.0105 H 1 noname 0.0459 46 H10 0.7950 4.8926 0.0151 H 1 noname 0.0459 47 H11 -0.3840 1.6166 4.6143 H 1 noname 0.0645 48 H12 -1.7729 2.1689 -2.9792 H 1 noname 0.0582 49 H13 -2.6549 3.3722 -1.8222 H 1 noname 0.0582 50 H14 -1.7425 1.9484 1.0709 H 1 noname 0.0247 51 H15 -3.0151 2.3942 -0.0911 H 1 noname 0.0247 52 H16 -2.3484 0.7438 -0.0911 H 1 noname 0.0247 53 H17 -0.5194 5.8633 -2.0696 H 1 noname 0.0580 54 H18 0.8805 4.6201 -2.3128 H 1 noname 0.0580 55 H19 3.4995 -0.7168 4.6036 H 1 noname 0.0634 56 H20 0.5540 1.8303 6.4165 H 1 noname 0.0630 57 H21 1.0745 0.8529 8.6355 H 1 noname 0.0650 58 H22 4.6075 -2.2051 5.8437 H 1 noname 0.0615 59 H23 5.0020 -1.6155 7.5933 H 1 noname 0.0615 60 H24 3.7116 -3.1012 8.3417 H 1 noname 0.2105 61 H25 3.7970 -0.3295 10.7732 H 1 noname 0.0535 62 H26 4.8642 -0.6524 9.3857 H 1 noname 0.0535 63 H27 3.8149 0.7853 9.3857 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 1 9 7 10 2 10 8 10 1 11 9 11 2 12 9 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 17 1 18 14 16 1 19 15 18 1 20 16 19 2 21 20 17 1 22 17 21 1 23 18 22 1 24 18 23 2 25 19 23 1 26 20 24 1 27 20 25 1 28 21 26 1 29 22 27 2 30 22 28 1 31 24 29 1 32 26 29 1 33 27 30 1 34 28 31 2 35 30 32 2 36 30 33 1 37 31 32 1 38 32 34 1 39 33 35 1 40 34 36 1 41 3 37 1 42 3 38 1 43 5 39 1 44 6 40 1 45 8 41 1 46 10 42 1 47 19 43 1 48 20 44 1 49 21 45 1 50 21 46 1 51 23 47 1 52 24 48 1 53 24 49 1 54 25 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 27 55 1 60 28 56 1 61 31 57 1 62 33 58 1 63 33 59 1 64 35 60 1 65 36 61 1 66 36 62 1 67 36 63 1 @SUBSTRUCTURE 1 noname 1