@MOLECULE 76970559 55 56 1 SMALL USER_CHARGES @ATOM 1 O1 1.9442 2.5267 -0.1784 O.3 1 noname -0.3727 2 N1 -0.0376 0.4640 -0.7156 N.3 1 noname -0.2952 3 C1 -1.1732 -0.0865 0.0759 C.3 1 noname 0.0098 4 C2 -1.4139 -1.5788 -0.1526 C.3 1 noname -0.0375 5 C3 -1.0712 0.1033 1.6240 C.3 1 noname -0.0375 6 C4 1.3740 0.0998 -0.3424 C.3 1 noname 0.0248 7 C5 -0.3618 1.8889 -1.0142 C.3 1 noname 0.0248 8 C6 0.8584 2.8213 -1.1136 C.3 1 noname 0.0679 9 C7 2.0373 1.2277 0.4794 C.3 1 noname 0.0679 10 C8 -1.3224 -2.2658 -1.5183 C.3 1 noname -0.0518 11 C9 -2.3873 -0.0341 2.4133 C.3 1 noname -0.0518 12 C10 -0.9014 -3.7233 -1.2111 C.3 1 noname -0.0532 13 C11 -2.2147 -0.6067 3.8427 C.3 1 noname -0.0532 14 C12 -1.9439 -4.6208 -0.4735 C.3 1 noname -0.0533 15 C13 -2.2402 -2.1455 4.0396 C.3 1 noname -0.0533 16 C14 -2.1171 -4.6884 1.0877 C.3 1 noname -0.0533 17 C15 -2.8103 -3.0949 2.9607 C.3 1 noname -0.0533 18 C16 -1.6253 -3.6444 2.1205 C.3 1 noname -0.0533 19 C17 3.5073 0.8823 0.7315 C.3 1 noname -0.0374 20 C18 1.3597 2.7674 -2.5663 C.3 1 noname -0.0374 21 H1 -2.0770 0.4061 -0.2828 H 1 noname 0.0467 22 H2 -2.3371 -1.8782 0.3435 H 1 noname 0.0282 23 H3 -0.6157 1.0692 1.8424 H 1 noname 0.0282 24 H4 -0.3494 -0.6119 2.0183 H 1 noname 0.0282 25 H5 -0.6260 -2.0789 0.4106 H 1 noname 0.0282 26 H6 1.3694 -0.8207 0.2415 H 1 noname 0.0457 27 H7 1.9485 0.0366 -1.2665 H 1 noname 0.0457 28 H8 -1.0503 2.2706 -0.2603 H 1 noname 0.0457 29 H9 -0.9670 1.9421 -1.9192 H 1 noname 0.0457 30 H10 1.5588 1.2866 1.4601 H 1 noname 0.0613 31 H11 0.4999 3.8350 -0.9349 H 1 noname 0.0613 32 H12 -2.3038 -2.2634 -1.9926 H 1 noname 0.0267 33 H13 -0.5411 -1.7855 -2.1073 H 1 noname 0.0267 34 H14 -3.0834 -0.6586 1.8532 H 1 noname 0.0267 35 H15 -2.8109 0.9684 2.4742 H 1 noname 0.0267 36 H16 -2.9412 -0.1430 4.5100 H 1 noname 0.0266 37 H17 -1.2664 -0.2386 4.2343 H 1 noname 0.0266 38 H18 -0.5882 -4.2129 -2.1332 H 1 noname 0.0266 39 H19 -0.0171 -3.6382 -0.5795 H 1 noname 0.0266 40 H20 -2.6889 -2.3809 5.0046 H 1 noname 0.0266 41 H21 -1.1826 -2.4081 4.0651 H 1 noname 0.0266 42 H22 -2.9208 -4.5037 -0.9427 H 1 noname 0.0266 43 H23 -1.6483 -5.6421 -0.7140 H 1 noname 0.0266 44 H24 -3.4898 -2.5418 2.3123 H 1 noname 0.0266 45 H25 -3.3304 -3.9431 3.4059 H 1 noname 0.0266 46 H26 -3.1386 -4.9834 1.3275 H 1 noname 0.0266 47 H27 -1.4693 -5.5317 1.3270 H 1 noname 0.0266 48 H28 -1.1363 -2.8210 1.6001 H 1 noname 0.0266 49 H29 -0.8974 -4.1418 2.7614 H 1 noname 0.0266 50 H30 0.5351 2.9897 -3.2437 H 1 noname 0.0257 51 H31 1.7472 1.7714 -2.7803 H 1 noname 0.0257 52 H32 2.1521 3.5030 -2.7048 H 1 noname 0.0257 53 H33 3.5733 -0.0885 1.2229 H 1 noname 0.0257 54 H34 3.9551 1.6438 1.3700 H 1 noname 0.0257 55 H35 4.0400 0.8455 -0.2187 H 1 noname 0.0257 @BOND 1 1 8 1 2 1 9 1 3 2 3 1 4 2 6 1 5 2 7 1 6 3 4 1 7 3 5 1 8 3 21 1 9 4 10 1 10 4 22 1 11 4 25 1 12 5 11 1 13 5 23 1 14 5 24 1 15 6 9 1 16 6 26 1 17 6 27 1 18 7 8 1 19 7 28 1 20 7 29 1 21 8 20 1 22 8 31 1 23 9 19 1 24 9 30 1 25 10 12 1 26 10 32 1 27 10 33 1 28 11 13 1 29 11 34 1 30 11 35 1 31 12 14 1 32 12 38 1 33 12 39 1 34 13 15 1 35 13 36 1 36 13 37 1 37 14 16 1 38 14 42 1 39 14 43 1 40 15 17 1 41 15 40 1 42 15 41 1 43 16 18 1 44 16 46 1 45 16 47 1 46 17 18 1 47 17 44 1 48 17 45 1 49 18 48 1 50 18 49 1 51 19 53 1 52 19 54 1 53 19 55 1 54 20 50 1 55 20 51 1 56 20 52 1 @SUBSTRUCTURE 1 noname 1