@MOLECULE 174428 64 68 1 SMALL USER_CHARGES @ATOM 1 O1 2.6264 -1.5217 -7.4969 O.2 1 noname -0.2976 2 C1 2.0146 -1.6185 -6.4112 C.2 1 noname 0.0084 3 N1 1.1242 -2.6033 -6.2294 N.3 1 noname -0.0882 4 C2 2.2578 -0.7046 -5.3925 C.2 1 noname -0.0030 5 C3 1.5723 -0.7960 -4.1477 C.2 1 noname 0.0079 6 C4 3.2044 0.3551 -5.5648 C.2 1 noname -0.0094 7 C5 1.8329 0.1553 -3.0948 C.2 1 noname -0.0146 8 C6 3.4961 1.3188 -4.5491 C.2 1 noname -0.0379 9 C7 1.0934 0.0394 -1.8814 C.2 1 noname 0.0304 10 C8 2.8070 1.2085 -3.3105 C.2 1 noname -0.0181 11 N2 0.6388 -1.2033 -1.4693 N.2 1 noname -0.2025 12 C9 0.7614 1.1949 -1.1150 C.2 1 noname -0.0085 13 C10 -0.1337 -1.3890 -0.3712 C.2 1 noname 0.0514 14 C11 -0.0041 1.0580 0.0423 C.2 1 noname -0.0133 15 N3 -0.6504 -2.6231 -0.0366 N.2 1 noname -0.2306 16 C12 -0.4431 -0.2421 0.4050 C.2 1 noname -0.0106 17 C13 -1.4553 -2.7943 1.0453 C.2 1 noname 0.0951 18 C14 -1.2401 -0.4794 1.5274 C.2 1 noname 0.0566 19 N4 -1.6999 -1.7080 1.7970 N.2 1 noname -0.2373 20 N5 -2.0908 -3.9375 1.4514 N.3 1 noname -0.0575 21 N6 -1.6952 0.4443 2.3591 N.3 1 noname -0.0853 22 C15 -2.7976 -4.7584 0.4949 C.3 1 noname 0.0110 23 C16 -2.1806 -4.2686 2.8641 C.3 1 noname 0.0060 24 C17 -0.9049 0.7562 3.5316 C.3 1 noname 0.0365 25 C18 -3.0570 0.8194 2.0603 C.3 1 noname 0.0284 26 C19 -4.2148 -5.2488 0.9536 C.3 1 noname -0.0048 27 C20 -3.6530 -4.1619 3.3563 C.3 1 noname -0.0395 28 C21 -1.8629 1.2513 4.6342 C.3 1 noname 0.0625 29 C22 0.0968 1.8618 3.1921 C.3 1 noname -0.0469 30 C23 -3.8039 0.3112 3.3245 C.3 1 noname 0.0599 31 C24 -4.6956 -4.7530 2.3570 C.3 1 noname -0.0458 32 C25 -5.2699 -4.8829 -0.0925 C.3 1 noname 0.0472 33 O2 -3.1985 0.6778 4.6033 O.3 1 noname -0.3783 34 O3 -4.9445 -5.5005 -1.3291 O.3 1 noname -0.3959 35 H1 0.1399 -2.3878 -6.1609 H 1 noname 0.1274 36 H2 1.4375 -3.5610 -6.1609 H 1 noname 0.1274 37 H3 0.8465 -1.5959 -4.0006 H 1 noname 0.0637 38 H4 3.7293 0.4320 -6.5170 H 1 noname 0.0630 39 H5 4.2227 2.1144 -4.7141 H 1 noname 0.0623 40 H6 3.0258 1.9322 -2.5254 H 1 noname 0.0629 41 H7 1.0945 2.1883 -1.4154 H 1 noname 0.0645 42 H8 -0.2501 1.9349 0.6412 H 1 noname 0.0632 43 H9 -2.9477 -4.0964 -0.3579 H 1 noname 0.0439 44 H10 -2.1690 -5.6431 0.3941 H 1 noname 0.0439 45 H11 -1.8817 -5.3144 2.9348 H 1 noname 0.0435 46 H12 -1.6023 -3.5005 3.3776 H 1 noname 0.0435 47 H13 -0.3780 -0.1532 3.8203 H 1 noname 0.0492 48 H14 -3.0951 1.9082 2.0289 H 1 noname 0.0459 49 H15 -3.3719 0.2378 1.1939 H 1 noname 0.0459 50 H16 -4.1196 -6.3316 1.0348 H 1 noname 0.0339 51 H17 -3.7123 -4.7816 4.2510 H 1 noname 0.0280 52 H18 -3.8690 -3.0952 3.4168 H 1 noname 0.0280 53 H19 -1.4470 0.9145 5.5838 H 1 noname 0.0582 54 H20 -2.0221 2.3147 4.4555 H 1 noname 0.0582 55 H21 0.4877 2.2933 4.1135 H 1 noname 0.0247 56 H22 0.9176 1.4423 2.6105 H 1 noname 0.0247 57 H23 -0.4015 2.6374 2.6105 H 1 noname 0.0247 58 H24 -4.7742 0.8077 3.3352 H 1 noname 0.0580 59 H25 -3.7489 -0.7772 3.3040 H 1 noname 0.0580 60 H26 -5.3696 -3.9240 2.1412 H 1 noname 0.0271 61 H27 -5.0732 -5.6478 2.8518 H 1 noname 0.0271 62 H28 -6.2172 -5.3266 0.2137 H 1 noname 0.0566 63 H29 -5.2047 -3.8106 -0.2771 H 1 noname 0.0566 64 H30 -4.9714 -6.4547 -1.2270 H 1 noname 0.2100 @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 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 21 1 23 18 19 1 24 20 22 1 25 20 23 1 26 24 21 1 27 21 25 1 28 22 26 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 26 32 1 35 27 31 1 36 28 33 1 37 30 33 1 38 32 34 1 39 3 35 1 40 3 36 1 41 5 37 1 42 6 38 1 43 8 39 1 44 10 40 1 45 12 41 1 46 14 42 1 47 22 43 1 48 22 44 1 49 23 45 1 50 23 46 1 51 24 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 32 62 1 67 32 63 1 68 34 64 1 @SUBSTRUCTURE 1 noname 1