@MOLECULE 67095330 59 62 1 SMALL USER_CHARGES @ATOM 1 O1 -3.5573 -0.1216 -2.9994 O.2 1 noname -0.2942 2 O2 -4.0487 0.0686 1.7654 O.2 1 noname -0.2900 3 O3 -2.1147 -2.9681 4.6093 O.2 1 noname -0.2708 4 O4 -5.2879 -4.0260 4.0386 O.2 1 noname -0.2609 5 N1 -3.2893 -4.5760 5.7090 N.3 1 noname -0.0543 6 N2 -3.0932 -0.3352 -0.7883 N.3 1 noname -0.0586 7 N3 -3.8749 -2.0449 2.3954 N.3 1 noname -0.0667 8 C1 -2.2074 -5.3093 6.2462 C.3 1 noname 0.0145 9 C2 -2.6621 -6.4469 7.1626 C.3 1 noname -0.0358 10 C3 -2.1400 -5.1430 7.7611 C.3 1 noname -0.0358 11 C4 -3.0274 -1.3976 0.1576 C.3 1 noname 0.0914 12 C5 -3.7145 -2.5907 -0.5602 C.3 1 noname -0.0203 13 C6 -4.3343 -2.0286 -1.8359 C.3 1 noname 0.0234 14 C7 -3.6572 -0.7484 -1.9292 C.2 1 noname 0.0466 15 C8 -4.5672 -1.8189 3.6196 C.3 1 noname 0.0860 16 C9 -3.2064 -3.5321 4.8602 C.2 1 noname 0.0928 17 C10 -3.6628 -1.0902 1.4703 C.2 1 noname 0.0493 18 C11 -2.6812 1.0268 -0.4783 C.3 1 noname 0.0317 19 C12 -4.4069 -3.1419 4.2361 C.2 1 noname 0.1852 20 C13 -6.0347 -1.3228 3.4065 C.3 1 noname -0.0043 21 C14 -3.6469 2.0335 -0.9977 C.2 1 noname -0.0485 22 C15 -6.7284 -0.7740 4.5812 C.2 1 noname -0.0541 23 C16 -3.1039 2.9319 -1.9546 C.2 1 noname -0.0530 24 C17 -5.0613 2.0872 -0.7110 C.2 1 noname -0.0530 25 C18 -7.0377 0.6137 4.6542 C.2 1 noname -0.0567 26 C19 -7.0892 -1.6273 5.6580 C.2 1 noname -0.0567 27 C20 -3.9510 3.7435 -2.7382 C.2 1 noname -0.0594 28 C21 -5.9072 2.9118 -1.4950 C.2 1 noname -0.0594 29 C22 -5.3503 3.7228 -2.5175 C.2 1 noname -0.0613 30 C23 -7.6068 1.1647 5.8280 C.2 1 noname -0.0604 31 C24 -7.6672 -1.0837 6.8332 C.2 1 noname -0.0604 32 C25 -7.9072 0.3083 6.9152 C.2 1 noname -0.0616 33 H1 -1.2727 -5.4585 5.7056 H 1 noname 0.0469 34 H2 -2.9802 -4.5356 8.0977 H 1 noname 0.0283 35 H3 -1.1546 -5.1776 8.2258 H 1 noname 0.0283 36 H4 -3.7508 -6.4596 7.2132 H 1 noname 0.0283 37 H5 -2.0122 -7.3193 7.2304 H 1 noname 0.0283 38 H6 -4.1790 -4.8241 5.9402 H 1 noname 0.1317 39 H7 -1.9759 -1.6538 0.3099 H 1 noname 0.0569 40 H8 -4.5003 -2.9950 0.0780 H 1 noname 0.0292 41 H9 -2.9521 -3.3200 -0.8339 H 1 noname 0.0292 42 H10 -5.4007 -1.8651 -1.6803 H 1 noname 0.0361 43 H11 -4.2309 -2.6486 -2.7264 H 1 noname 0.0361 44 H12 -4.0218 -1.0571 4.1790 H 1 noname 0.0560 45 H13 -2.5837 1.1401 0.6014 H 1 noname 0.0486 46 H14 -1.7398 1.2513 -0.9799 H 1 noname 0.0486 47 H15 -3.5181 -2.9370 2.2318 H 1 noname 0.1318 48 H16 -6.6311 -2.1268 2.9752 H 1 noname 0.0337 49 H17 -5.9230 -0.4806 2.7237 H 1 noname 0.0337 50 H18 -2.0987 3.0015 -2.1126 H 1 noname 0.0626 51 H19 -5.5427 1.5398 0.0112 H 1 noname 0.0626 52 H20 -6.8226 1.2520 3.9030 H 1 noname 0.0625 53 H21 -6.9132 -2.6424 5.6140 H 1 noname 0.0625 54 H22 -3.5567 4.3442 -3.4622 H 1 noname 0.0622 55 H23 -6.9128 2.9221 -1.3245 H 1 noname 0.0622 56 H24 -5.9625 4.2957 -3.0985 H 1 noname 0.0622 57 H25 -7.7978 2.1648 5.8897 H 1 noname 0.0622 58 H26 -7.9086 -1.6927 7.6150 H 1 noname 0.0622 59 H27 -8.3023 0.7006 7.7698 H 1 noname 0.0622 @BOND 1 1 14 2 2 2 17 2 3 3 16 2 4 4 19 2 5 5 8 1 6 5 16 1 7 5 38 1 8 6 11 1 9 6 14 1 10 6 18 1 11 7 15 1 12 7 17 1 13 7 47 1 14 8 9 1 15 8 10 1 16 8 33 1 17 9 10 1 18 9 36 1 19 9 37 1 20 10 34 1 21 10 35 1 22 11 12 1 23 11 17 1 24 11 39 1 25 12 13 1 26 12 40 1 27 12 41 1 28 13 14 1 29 13 42 1 30 13 43 1 31 15 19 1 32 15 20 1 33 15 44 1 34 16 19 1 35 18 21 1 36 18 45 1 37 18 46 1 38 20 22 1 39 20 48 1 40 20 49 1 41 21 23 2 42 21 24 1 43 22 25 2 44 22 26 1 45 23 27 1 46 23 50 1 47 24 28 2 48 24 51 1 49 25 30 1 50 25 52 1 51 26 31 2 52 26 53 1 53 27 29 2 54 27 54 1 55 28 29 1 56 28 55 1 57 29 56 1 58 30 32 2 59 30 57 1 60 31 32 1 61 31 58 1 62 32 59 1 @SUBSTRUCTURE 1 noname 1