@MOLECULE 76961500 44 43 1 SMALL USER_CHARGES @ATOM 1 O1 2.4320 -2.5092 2.8589 O.3 1 noname 0.0000 2 N1 1.7474 0.1181 0.3658 N.3 1 noname 0.0000 3 N2 -1.7227 0.4443 -0.9477 N.3 1 noname 0.0000 4 C1 0.3873 -0.3020 0.0324 C.3 1 noname 0.0000 5 C2 2.4640 -0.9965 0.9837 C.3 1 noname 0.0000 6 C3 1.6952 1.2416 1.2999 C.3 1 noname 0.0000 7 C4 2.4430 0.5291 -0.8526 C.3 1 noname 0.0000 8 C5 -0.3626 0.8643 -0.6143 C.3 1 noname 0.0000 9 C6 1.7360 -1.4267 2.2588 C.3 1 noname 0.0000 10 C7 2.4976 -0.6467 -1.8301 C.3 1 noname 0.0000 11 C8 3.1185 1.6812 1.6488 C.3 1 noname 0.0000 12 C9 -2.4393 1.5588 -1.5656 C.3 1 noname 0.0000 13 C10 -2.4183 0.0332 0.2707 C.3 1 noname 0.0000 14 C11 -1.7113 1.9890 -2.8407 C.3 1 noname 0.0000 15 C12 -3.8416 -0.4064 -0.0783 C.3 1 noname 0.0000 16 H1 -0.1313 -0.6085 0.9408 H 1 noname 0.0000 17 H2 0.4262 -1.1397 -0.6640 H 1 noname 0.0000 18 H3 2.5029 -1.8341 0.2873 H 1 noname 0.0000 19 H4 3.4780 -0.6833 1.2323 H 1 noname 0.0000 20 H5 1.1766 0.9351 2.2083 H 1 noname 0.0000 21 H6 1.1609 2.0725 0.8392 H 1 noname 0.0000 22 H7 1.9088 1.3601 -1.3132 H 1 noname 0.0000 23 H8 3.4570 0.8423 -0.6040 H 1 noname 0.0000 24 H9 -0.4015 1.7020 0.0821 H 1 noname 0.0000 25 H10 0.1560 1.1708 -1.5227 H 1 noname 0.0000 26 H11 0.7220 -1.7398 2.0102 H 1 noname 0.0000 27 H12 1.6971 -0.5890 2.9552 H 1 noname 0.0000 28 H13 3.0163 -0.3402 -2.7385 H 1 noname 0.0000 29 H14 3.0796 2.5189 2.3452 H 1 noname 0.0000 30 H15 3.6528 0.8503 2.1095 H 1 noname 0.0000 31 H16 3.6372 1.9877 0.7404 H 1 noname 0.0000 32 H17 1.4836 -0.9598 -2.0787 H 1 noname 0.0000 33 H18 3.0319 -1.4776 -1.3694 H 1 noname 0.0000 34 H19 -3.4533 1.2456 -1.8142 H 1 noname 0.0000 35 H20 -2.4782 2.3965 -0.8692 H 1 noname 0.0000 36 H21 -2.4572 0.8709 0.9671 H 1 noname 0.0000 37 H22 -1.8841 -0.7977 0.7313 H 1 noname 0.0000 38 H23 1.9657 -2.7847 3.6756 H 1 noname 0.0000 39 H24 -2.2455 2.8199 -3.3014 H 1 noname 0.0000 40 H25 -1.6724 1.1513 -3.5371 H 1 noname 0.0000 41 H26 -0.6973 2.3022 -2.5921 H 1 noname 0.0000 42 H27 -4.3603 -0.7129 0.8301 H 1 noname 0.0000 43 H28 -4.3759 0.4245 -0.5390 H 1 noname 0.0000 44 H29 -3.8027 -1.2441 -0.7747 H 1 noname 0.0000 @BOND 1 1 9 1 2 1 38 1 3 2 4 1 4 2 5 1 5 2 6 1 6 2 7 1 7 3 8 1 8 3 12 1 9 3 13 1 10 4 8 1 11 4 16 1 12 4 17 1 13 5 9 1 14 5 18 1 15 5 19 1 16 6 11 1 17 6 20 1 18 6 21 1 19 7 10 1 20 7 22 1 21 7 23 1 22 8 24 1 23 8 25 1 24 9 26 1 25 9 27 1 26 10 28 1 27 10 32 1 28 10 33 1 29 11 29 1 30 11 30 1 31 11 31 1 32 12 14 1 33 12 34 1 34 12 35 1 35 13 15 1 36 13 36 1 37 13 37 1 38 14 39 1 39 14 40 1 40 14 41 1 41 15 42 1 42 15 43 1 43 15 44 1 @SUBSTRUCTURE 1 noname 1