@MOLECULE 73425451 55 57 1 SMALL USER_CHARGES @ATOM 1 N1 0.7358 0.1142 0.4485 N.3 1 noname -0.3139 2 C1 3.3364 -1.6343 0.3597 C.3 1 noname -0.0342 3 C2 4.8847 -1.6939 0.6791 C.3 1 noname -0.0382 4 C3 2.6848 -2.9957 -0.0835 C.3 1 noname -0.0382 5 C4 2.8762 -0.5161 -0.6543 C.3 1 noname -0.0344 6 C5 2.9835 -3.5256 -1.5358 C.3 1 noname -0.0501 7 C6 2.5087 -4.0358 1.0612 C.3 1 noname -0.0501 8 C7 5.1998 -2.6894 1.8615 C.3 1 noname -0.0501 9 C8 5.5572 -0.2563 0.9028 C.3 1 noname -0.0501 10 C9 1.3415 -0.3225 -0.8536 C.3 1 noname 0.0071 11 C10 6.6907 -0.1509 1.9616 C.3 1 noname -0.0530 12 C11 5.3292 -2.0484 3.2694 C.3 1 noname -0.0530 13 C12 3.0219 -5.4503 0.6812 C.3 1 noname -0.0530 14 C13 2.1841 -4.8241 -1.8004 C.3 1 noname -0.0530 15 C14 6.4683 -0.9807 3.2684 C.3 1 noname -0.0533 16 C15 2.5080 -5.9363 -0.7134 C.3 1 noname -0.0533 17 C16 1.1103 0.6434 -2.0394 C.3 1 noname -0.0377 18 C17 -0.3574 1.1647 -2.1275 C.3 1 noname -0.0506 19 C18 -0.5214 0.9254 0.4435 C.3 1 noname -0.0045 20 C19 -1.2819 0.8933 -0.9057 C.3 1 noname -0.0406 21 H1 2.8824 -1.4397 1.3314 H 1 noname 0.0309 22 H2 1.6481 -2.6803 -0.2008 H 1 noname 0.0305 23 H3 5.3593 -2.1152 -0.2071 H 1 noname 0.0305 24 H4 3.3294 0.4354 -0.3760 H 1 noname 0.0285 25 H5 3.3106 -0.7957 -1.6140 H 1 noname 0.0285 26 H6 2.6973 -2.7678 -2.2651 H 1 noname 0.0269 27 H7 4.0433 -3.7761 -1.5833 H 1 noname 0.0269 28 H8 1.4568 -4.0939 1.3407 H 1 noname 0.0269 29 H9 2.9397 -3.6568 1.9878 H 1 noname 0.0269 30 H10 4.7820 0.4767 1.1262 H 1 noname 0.0269 31 H11 5.9509 0.0883 -0.0534 H 1 noname 0.0269 32 H12 4.4432 -3.4737 1.8875 H 1 noname 0.0269 33 H13 6.1828 -3.1043 1.6388 H 1 noname 0.0269 34 H14 0.8718 -1.2715 -1.1475 H 1 noname 0.0464 35 H15 4.3863 -1.5736 3.5405 H 1 noname 0.0266 36 H16 6.8514 0.8960 2.2188 H 1 noname 0.0266 37 H17 7.5753 -0.5779 1.4890 H 1 noname 0.0266 38 H18 2.7212 -6.1641 1.4481 H 1 noname 0.0266 39 H19 4.1064 -5.3753 0.6024 H 1 noname 0.0266 40 H20 1.1169 -4.6028 -1.7870 H 1 noname 0.0266 41 H21 2.4018 -5.2108 -2.7960 H 1 noname 0.0266 42 H22 5.5453 -2.8044 4.0243 H 1 noname 0.0266 43 H23 6.3311 -0.3023 4.1105 H 1 noname 0.0266 44 H24 1.6357 -6.5755 -0.5766 H 1 noname 0.0266 45 H25 3.3047 -6.5692 -1.1042 H 1 noname 0.0266 46 H26 7.4126 -1.4989 3.4353 H 1 noname 0.0266 47 H27 1.3751 0.1442 -2.9716 H 1 noname 0.0282 48 H28 1.7381 1.5152 -1.8557 H 1 noname 0.0282 49 H29 0.6149 -0.6977 1.0573 H 1 noname 0.1224 50 H30 -0.8270 0.7771 -3.0316 H 1 noname 0.0267 51 H31 -0.2690 2.2438 -2.2533 H 1 noname 0.0267 52 H32 -1.1801 0.5796 1.2401 H 1 noname 0.0428 53 H33 -0.2150 1.9649 0.5601 H 1 noname 0.0428 54 H34 -2.0854 1.6296 -0.8875 H 1 noname 0.0279 55 H35 -1.6643 -0.1206 -1.0237 H 1 noname 0.0279 @BOND 1 1 10 1 2 1 19 1 3 1 49 1 4 2 3 1 5 2 4 1 6 2 5 1 7 2 21 1 8 3 8 1 9 3 9 1 10 3 23 1 11 4 6 1 12 4 7 1 13 4 22 1 14 5 10 1 15 5 24 1 16 5 25 1 17 6 14 1 18 6 26 1 19 6 27 1 20 7 13 1 21 7 28 1 22 7 29 1 23 8 12 1 24 8 32 1 25 8 33 1 26 9 11 1 27 9 30 1 28 9 31 1 29 10 17 1 30 10 34 1 31 11 15 1 32 11 36 1 33 11 37 1 34 12 15 1 35 12 35 1 36 12 42 1 37 13 16 1 38 13 38 1 39 13 39 1 40 14 16 1 41 14 40 1 42 14 41 1 43 15 43 1 44 15 46 1 45 16 44 1 46 16 45 1 47 17 18 1 48 17 47 1 49 17 48 1 50 18 20 1 51 18 50 1 52 18 51 1 53 19 20 1 54 19 52 1 55 19 53 1 56 20 54 1 57 20 55 1 @SUBSTRUCTURE 1 noname 1