@MOLECULE 71587081 50 52 1 SMALL USER_CHARGES @ATOM 1 N1 -4.8681 3.0466 -0.6486 N.3 1 noname -0.3090 2 C1 -0.5484 2.0757 -4.4079 C.3 1 noname -0.0342 3 C2 -0.9811 1.8912 -2.9084 C.3 1 noname -0.0130 4 C3 -0.5785 3.5793 -4.8699 C.3 1 noname -0.0498 5 C4 -0.1816 2.8245 -1.9361 C.3 1 noname -0.0461 6 C5 0.8609 1.5188 -4.7396 C.3 1 noname -0.0458 7 C6 -0.9030 4.6269 -3.7654 C.3 1 noname -0.0530 8 C7 -0.1657 4.3159 -2.4295 C.3 1 noname -0.0527 9 C8 -1.2431 0.5314 -2.3509 C.2 1 noname -0.0493 10 C9 0.8665 -0.0111 -4.6956 C.3 1 noname 0.0089 11 C10 -0.2291 -0.4983 -2.3644 C.2 1 noname -0.0474 12 C11 0.7846 -0.7070 -3.3778 C.2 1 noname -0.0463 13 C12 -2.4738 0.2694 -1.8033 C.2 1 noname -0.0645 14 C13 -0.1924 -1.4457 -1.2834 C.2 1 noname -0.0519 15 C14 1.7647 -1.7294 -3.2351 C.2 1 noname -0.0622 16 C15 -3.6677 1.1154 -1.5825 C.3 1 noname -0.0216 17 C16 0.7353 -2.5067 -1.1995 C.2 1 noname -0.0666 18 C17 1.7397 -2.6352 -2.1614 C.2 1 noname -0.0637 19 C18 -3.5627 2.3914 -0.7123 C.3 1 noname 0.0011 20 C19 -4.7689 4.2516 0.1733 C.3 1 noname -0.0136 21 C20 -5.2969 3.4109 -1.9979 C.3 1 noname -0.0136 22 H1 -1.2665 1.5626 -5.0494 H 1 noname 0.0309 23 H2 -1.9525 2.3699 -2.9318 H 1 noname 0.0355 24 H3 -1.2817 3.6919 -5.6952 H 1 noname 0.0269 25 H4 0.4175 3.7843 -5.2624 H 1 noname 0.0269 26 H5 -0.6231 2.7758 -0.9407 H 1 noname 0.0273 27 H6 0.8434 2.4694 -1.8291 H 1 noname 0.0273 28 H7 1.1600 1.8548 -5.7324 H 1 noname 0.0273 29 H8 1.5521 1.9277 -4.0026 H 1 noname 0.0273 30 H9 -1.9786 4.6489 -3.5902 H 1 noname 0.0266 31 H10 -0.6548 5.6307 -4.1104 H 1 noname 0.0266 32 H11 -0.5519 4.9632 -1.6422 H 1 noname 0.0267 33 H12 0.8881 4.5638 -2.5562 H 1 noname 0.0267 34 H13 0.0921 -0.3964 -5.3588 H 1 noname 0.0316 35 H14 1.7982 -0.3687 -5.1339 H 1 noname 0.0316 36 H15 -2.6541 -0.6652 -1.5460 H 1 noname 0.0579 37 H16 -0.8483 -1.3920 -0.5064 H 1 noname 0.0629 38 H17 2.5247 -1.8727 -3.9338 H 1 noname 0.0625 39 H18 -4.4898 0.4968 -1.2225 H 1 noname 0.0323 40 H19 -3.9530 1.5179 -2.5544 H 1 noname 0.0323 41 H20 0.6985 -3.2040 -0.4356 H 1 noname 0.0622 42 H21 2.4448 -3.3935 -2.1034 H 1 noname 0.0622 43 H22 -3.2430 2.1197 0.2938 H 1 noname 0.0433 44 H23 -2.8352 3.0729 -1.1531 H 1 noname 0.0433 45 H24 -6.2701 3.8994 -1.9504 H 1 noname 0.0394 46 H25 -5.3708 2.5125 -2.6107 H 1 noname 0.0394 47 H26 -5.7422 4.7401 0.2208 H 1 noname 0.0394 48 H27 -4.4492 3.9800 1.1793 H 1 noname 0.0394 49 H28 -4.0414 4.9332 -0.2675 H 1 noname 0.0394 50 H29 -4.5694 4.0925 -2.4388 H 1 noname 0.0394 @BOND 1 1 19 1 2 1 20 1 3 1 21 1 4 2 3 1 5 2 4 1 6 2 6 1 7 2 22 1 8 3 5 1 9 3 9 1 10 3 23 1 11 4 7 1 12 4 24 1 13 4 25 1 14 5 8 1 15 5 26 1 16 5 27 1 17 6 10 1 18 6 28 1 19 6 29 1 20 7 8 1 21 7 30 1 22 7 31 1 23 8 32 1 24 8 33 1 25 9 11 1 26 9 13 2 27 10 12 1 28 10 34 1 29 10 35 1 30 11 12 1 31 11 14 2 32 12 15 2 33 13 16 1 34 13 36 1 35 14 17 1 36 14 37 1 37 15 18 1 38 15 38 1 39 16 19 1 40 16 39 1 41 16 40 1 42 17 18 2 43 17 41 1 44 18 42 1 45 19 43 1 46 19 44 1 47 20 47 1 48 20 48 1 49 20 49 1 50 21 45 1 51 21 46 1 52 21 50 1 @SUBSTRUCTURE 1 noname 1