@MOLECULE 73425521 40 43 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6196 5.9534 -4.1738 O.2 1 noname -0.2993 2 N1 -3.1981 0.4514 -2.3633 N.3 1 noname -0.0048 3 N2 -2.6914 -0.2642 -3.3304 N.2 1 noname -0.2888 4 N3 -3.1991 -2.7533 0.1880 N.2 1 noname -0.2434 5 N4 0.1924 -4.9013 0.3969 N.3 1 noname -0.0239 6 N5 -6.6919 -0.0137 -2.2353 N.1 1 noname -0.1960 7 N6 -2.1141 -4.6030 1.0918 N.2 1 noname -0.2222 8 C1 -2.7775 2.6793 -3.2032 C.3 1 noname -0.0124 9 C2 -3.8339 1.7417 -2.5535 C.3 1 noname 0.0612 10 C3 -1.5369 2.8433 -2.3063 C.3 1 noname -0.0412 11 C4 -3.1685 4.1551 -3.3886 C.3 1 noname 0.0108 12 C5 -0.7495 3.9247 -3.0144 C.3 1 noname 0.0064 13 C6 -1.8132 4.8525 -3.6142 C.2 1 noname 0.1328 14 C7 -5.1193 1.5448 -3.4178 C.3 1 noname 0.0559 15 C8 -2.9944 -0.1469 -1.1693 C.2 1 noname -0.0456 16 C9 -2.3512 -1.3382 -1.4634 C.2 1 noname 0.0227 17 C10 -2.1570 -1.3909 -2.8374 C.2 1 noname 0.0352 18 C11 -5.9727 0.6991 -2.7761 C.1 1 noname 0.0621 19 C12 -2.1119 -2.3803 -0.5528 C.2 1 noname 0.0360 20 C13 -0.9198 -3.1506 -0.4255 C.2 1 noname 0.0110 21 C14 -0.9890 -4.2647 0.4075 C.2 1 noname 0.0825 22 C15 0.3609 -3.1025 -0.9564 C.2 1 noname -0.0238 23 C16 1.0187 -4.2143 -0.4159 C.2 1 noname -0.1075 24 C17 -3.2410 -3.8420 1.0040 C.2 1 noname 0.0518 25 H1 -2.5079 2.2607 -4.1867 H 1 noname 0.0327 26 H2 -4.1455 2.1802 -1.5876 H 1 noname 0.0540 27 H3 -1.8438 3.2017 -1.3237 H 1 noname 0.0274 28 H4 -0.9759 1.9185 -2.1718 H 1 noname 0.0274 29 H5 -3.7836 4.2585 -4.2824 H 1 noname 0.0350 30 H6 -3.6712 4.6117 -2.5360 H 1 noname 0.0350 31 H7 -0.1614 3.4795 -3.8169 H 1 noname 0.0346 32 H8 -0.0346 4.4526 -2.3833 H 1 noname 0.0346 33 H9 -5.6070 2.5079 -3.5683 H 1 noname 0.0444 34 H10 -4.8460 1.1210 -4.3841 H 1 noname 0.0444 35 H11 -3.2577 0.2036 -0.2483 H 1 noname 0.0816 36 H12 -1.7006 -2.1353 -3.3646 H 1 noname 0.0863 37 H13 0.7406 -2.4085 -1.6003 H 1 noname 0.0644 38 H14 0.4118 -5.7098 0.8860 H 1 noname 0.1537 39 H15 1.9873 -4.4684 -0.6103 H 1 noname 0.0789 40 H16 -4.0828 -4.0788 1.5289 H 1 noname 0.1062 @BOND 1 1 13 2 2 2 3 1 3 2 9 1 4 2 15 1 5 3 17 2 6 4 19 1 7 4 24 2 8 5 21 1 9 5 23 1 10 5 38 1 11 6 18 3 12 7 21 2 13 7 24 1 14 8 9 1 15 8 10 1 16 8 11 1 17 8 25 1 18 9 14 1 19 9 26 1 20 10 12 1 21 10 27 1 22 10 28 1 23 11 13 1 24 11 29 1 25 11 30 1 26 12 13 1 27 12 31 1 28 12 32 1 29 14 18 1 30 14 33 1 31 14 34 1 32 15 16 2 33 15 35 1 34 16 17 1 35 16 19 1 36 17 36 1 37 19 20 2 38 20 21 1 39 20 22 1 40 22 23 2 41 22 37 1 42 23 39 1 43 24 40 1 @SUBSTRUCTURE 1 noname 1