@MOLECULE 76957981 58 60 1 SMALL USER_CHARGES @ATOM 1 N1 -0.1490 -4.2635 1.9904 N.3 1 noname -0.3141 2 C1 2.7217 -4.1525 4.6429 C.3 1 noname -0.0399 3 C2 4.2588 -3.8902 4.5231 C.3 1 noname -0.0504 4 C3 1.9659 -3.2158 5.6356 C.3 1 noname -0.0504 5 C4 2.0317 -4.1883 3.2475 C.3 1 noname -0.0352 6 C5 4.9388 -3.0801 5.6857 C.3 1 noname -0.0530 7 C6 2.5619 -1.8030 5.8730 C.3 1 noname -0.0530 8 C7 4.0853 -1.8789 6.2151 C.3 1 noname -0.0533 9 C8 0.4906 -4.5332 3.2713 C.3 1 noname 0.0042 10 C9 0.2833 -6.0051 3.6017 C.3 1 noname -0.0497 11 C10 -0.4560 -2.8260 1.8401 C.3 1 noname -0.0037 12 C11 -0.9940 -2.6276 0.4398 C.3 1 noname -0.0296 13 C12 -0.7715 -1.1780 -0.0933 C.3 1 noname 0.0415 14 C13 -1.5277 -0.9582 -1.3875 C.2 1 noname -0.0532 15 C14 0.6822 -0.7324 -0.1051 C.2 1 noname -0.0532 16 C15 1.7548 -1.5890 -0.5582 C.2 1 noname -0.0587 17 C16 -0.8664 -0.4219 -2.5525 C.2 1 noname -0.0587 18 C17 0.9548 0.6380 0.2423 C.2 1 noname -0.0587 19 C18 -2.9410 -1.2791 -1.4722 C.2 1 noname -0.0587 20 C19 3.0726 -1.0620 -0.7102 C.2 1 noname -0.0616 21 C20 -1.5624 -0.2643 -3.7808 C.2 1 noname -0.0616 22 C21 2.2772 1.1704 0.0900 C.2 1 noname -0.0616 23 C22 -3.6465 -1.1411 -2.7031 C.2 1 noname -0.0616 24 C23 3.3108 0.3157 -0.4019 C.2 1 noname -0.0651 25 C24 -2.9380 -0.6427 -3.8433 C.2 1 noname -0.0651 26 H1 2.5629 -5.1373 5.0824 H 1 noname 0.0303 27 H2 4.4716 -3.4060 3.5701 H 1 noname 0.0269 28 H3 4.7657 -4.8508 4.4308 H 1 noname 0.0269 29 H4 0.9246 -3.1236 5.3268 H 1 noname 0.0269 30 H5 2.0342 -3.7159 6.6016 H 1 noname 0.0269 31 H6 2.1826 -3.2339 2.7430 H 1 noname 0.0285 32 H7 2.5496 -4.9045 2.6097 H 1 noname 0.0285 33 H8 2.0297 -1.3169 6.6907 H 1 noname 0.0266 34 H9 2.4674 -1.2532 4.9366 H 1 noname 0.0266 35 H10 5.1696 -3.7535 6.5112 H 1 noname 0.0266 36 H11 5.9131 -2.7184 5.3570 H 1 noname 0.0266 37 H12 4.2209 -1.7837 7.2924 H 1 noname 0.0266 38 H13 4.5030 -0.9721 5.7777 H 1 noname 0.0266 39 H14 -0.0303 -3.9771 4.0509 H 1 noname 0.0462 40 H15 0.4682 -4.5612 1.2321 H 1 noname 0.1224 41 H16 0.7540 -6.2326 4.5581 H 1 noname 0.0246 42 H17 -0.7841 -6.2170 3.6625 H 1 noname 0.0246 43 H18 0.7318 -6.6194 2.8209 H 1 noname 0.0246 44 H19 -1.2172 -2.5392 2.5658 H 1 noname 0.0428 45 H20 0.4238 -2.2021 1.9974 H 1 noname 0.0428 46 H21 -2.0585 -2.8615 0.4230 H 1 noname 0.0289 47 H22 -0.4529 -3.2935 -0.2324 H 1 noname 0.0289 48 H23 -1.3186 -0.5333 0.5945 H 1 noname 0.0402 49 H24 1.5701 -2.5697 -0.7692 H 1 noname 0.0625 50 H25 0.1154 -0.1519 -2.4932 H 1 noname 0.0625 51 H26 0.2052 1.2316 0.5976 H 1 noname 0.0625 52 H27 -3.4345 -1.6070 -0.6419 H 1 noname 0.0625 53 H28 3.8339 -1.6586 -1.0340 H 1 noname 0.0622 54 H29 -1.0888 0.1118 -4.6022 H 1 noname 0.0622 55 H30 2.4765 2.1419 0.3287 H 1 noname 0.0622 56 H31 -4.6330 -1.3915 -2.7702 H 1 noname 0.0622 57 H32 4.2465 0.6984 -0.5376 H 1 noname 0.0622 58 H33 -3.4330 -0.5550 -4.7308 H 1 noname 0.0622 @BOND 1 9 1 1 2 1 11 1 3 1 40 1 4 2 3 1 5 2 4 1 6 2 5 1 7 2 26 1 8 3 6 1 9 3 27 1 10 3 28 1 11 4 7 1 12 4 29 1 13 4 30 1 14 5 9 1 15 5 31 1 16 5 32 1 17 6 8 1 18 6 35 1 19 6 36 1 20 7 8 1 21 7 33 1 22 7 34 1 23 8 37 1 24 8 38 1 25 9 10 1 26 9 39 1 27 10 41 1 28 10 42 1 29 10 43 1 30 11 12 1 31 11 44 1 32 11 45 1 33 12 13 1 34 12 46 1 35 12 47 1 36 13 14 1 37 13 15 1 38 13 48 1 39 14 17 2 40 14 19 1 41 15 16 2 42 15 18 1 43 16 20 1 44 16 49 1 45 17 21 1 46 17 50 1 47 18 22 2 48 18 51 1 49 19 23 2 50 19 52 1 51 20 24 2 52 20 53 1 53 21 25 2 54 21 54 1 55 22 24 1 56 22 55 1 57 23 25 1 58 23 56 1 59 24 57 1 60 25 58 1 @SUBSTRUCTURE 1 noname 1