@MOLECULE 67313626 41 41 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5680 -1.4679 0.6235 O.3 1 noname -0.3870 2 N1 -0.0670 -3.7487 -0.1484 N.3 1 noname -0.3091 3 N2 2.9436 3.8193 -0.6386 N.3 1 noname -0.3241 4 C1 1.0187 -4.7037 0.0673 C.3 1 noname 0.0099 5 C2 0.4830 -2.3968 -0.2347 C.3 1 noname 0.0260 6 C3 -0.6532 -1.3974 -0.4604 C.3 1 noname 0.0915 7 C4 0.4431 -6.1184 0.1576 C.3 1 noname -0.0474 8 C5 1.7450 -4.3645 1.3705 C.3 1 noname -0.0474 9 C6 2.0043 -4.6277 -1.1005 C.3 1 noname -0.0474 10 C7 -0.1040 -0.0474 -0.5465 C.2 1 noname -0.0410 11 C8 0.9419 2.5231 -0.7106 C.2 1 noname -0.0465 12 C9 0.6034 0.4848 0.5251 C.2 1 noname -0.0457 13 C10 -0.2885 0.7057 -1.7002 C.2 1 noname -0.0457 14 C11 1.4911 3.8731 -0.7968 C.3 1 noname 0.0267 15 C12 1.1264 1.7701 0.4431 C.2 1 noname -0.0485 16 C13 0.2344 1.9909 -1.7822 C.2 1 noname -0.0485 17 C14 1.1486 4.4770 -2.1602 C.3 1 noname -0.0458 18 H1 1.0004 -2.1552 0.6938 H 1 noname 0.0458 19 H2 1.1851 -2.3427 -1.0666 H 1 noname 0.0458 20 H3 -0.5521 -3.9753 -1.0189 H 1 noname 0.1228 21 H4 -1.1707 -1.6391 -1.3888 H 1 noname 0.0665 22 H5 2.8138 -5.3397 -0.9397 H 1 noname 0.0249 23 H6 1.4869 -4.8694 -2.0290 H 1 noname 0.0249 24 H7 2.4144 -3.6198 -1.1649 H 1 noname 0.0249 25 H8 2.5545 -5.0765 1.5313 H 1 noname 0.0249 26 H9 1.0429 -4.4186 2.2024 H 1 noname 0.0249 27 H10 2.1551 -3.3566 1.3062 H 1 noname 0.0249 28 H11 1.2526 -6.8305 0.3184 H 1 noname 0.0249 29 H12 -0.2590 -6.1726 0.9895 H 1 noname 0.0249 30 H13 -0.0743 -6.3601 -0.7708 H 1 noname 0.0249 31 H14 0.7388 -0.0678 1.3717 H 1 noname 0.0626 32 H15 -0.8076 0.3151 -2.4866 H 1 noname 0.0626 33 H16 1.0624 4.4909 -0.0077 H 1 noname 0.0510 34 H17 1.6455 2.1606 1.2294 H 1 noname 0.0626 35 H18 0.0991 2.5435 -2.6288 H 1 noname 0.0626 36 H19 -2.2958 -0.8278 0.4789 H 1 noname 0.2109 37 H20 0.0657 4.5171 -2.2781 H 1 noname 0.0249 38 H21 1.5587 5.4849 -2.2245 H 1 noname 0.0249 39 H22 1.5774 3.8593 -2.9493 H 1 noname 0.0249 40 H23 3.3280 4.7643 -0.6990 H 1 noname 0.1190 41 H24 3.1724 3.4159 0.2721 H 1 noname 0.1190 @BOND 1 6 1 1 2 1 36 1 3 2 4 1 4 2 5 1 5 2 20 1 6 14 3 1 7 3 40 1 8 3 41 1 9 4 7 1 10 4 8 1 11 4 9 1 12 5 6 1 13 5 18 1 14 5 19 1 15 6 10 1 16 6 21 1 17 7 28 1 18 7 29 1 19 7 30 1 20 8 25 1 21 8 26 1 22 8 27 1 23 9 22 1 24 9 23 1 25 9 24 1 26 10 12 2 27 10 13 1 28 11 14 1 29 11 15 2 30 11 16 1 31 12 15 1 32 12 31 1 33 13 16 2 34 13 32 1 35 14 17 1 36 14 33 1 37 15 34 1 38 16 35 1 39 17 37 1 40 17 38 1 41 17 39 1 @SUBSTRUCTURE 1 noname 1