@MOLECULE 121000421 60 62 1 SMALL USER_CHARGES @ATOM 1 S1 -4.4377 -4.0611 1.1357 S.3 1 noname -0.1213 2 O1 0.3015 1.4362 2.0420 O.3 1 noname -0.2740 3 O2 -4.5713 6.0499 5.8576 O.3 1 noname -0.3676 4 O3 -4.7636 3.0819 6.5835 O.3 1 noname -0.2104 5 O4 -2.6584 3.4321 6.7928 O.2 1 noname -0.2450 6 N1 0.4735 0.2486 -1.4203 N.3 1 noname -0.0659 7 C1 -0.6046 -0.4643 -1.9109 C.2 1 noname -0.1014 8 C2 0.9607 0.3318 -0.0533 C.3 1 noname -0.0469 9 C3 1.0112 0.9915 -2.4366 C.2 1 noname -0.1067 10 C4 -0.6966 -0.1801 -3.2801 C.2 1 noname -0.0395 11 C5 0.0466 1.2925 0.6518 C.3 1 noname 0.0695 12 C6 0.3081 0.7136 -3.6019 C.2 1 noname -0.0523 13 C7 -1.5252 -1.3451 -1.2438 C.2 1 noname -0.0332 14 C8 2.1336 1.9639 -2.4518 C.3 1 noname 0.0066 15 C9 -1.1121 -2.1464 -0.1514 C.2 1 noname -0.0387 16 C10 -2.8893 -1.4874 -1.6477 C.2 1 noname -0.0387 17 C11 -0.4332 2.4468 2.6096 C.2 1 noname 0.0000 18 C12 -2.4361 5.5020 4.8158 C.3 1 noname 0.0083 19 C13 -1.6835 4.5272 4.0204 C.2 1 noname -0.0644 20 C14 -2.0116 -2.8774 0.6369 C.2 1 noname -0.0341 21 C15 -3.7847 -2.3291 -0.9405 C.2 1 noname -0.0341 22 C16 -3.3464 -3.0088 0.2223 C.2 1 noname -0.0294 23 C17 -3.8206 4.9549 5.2803 C.3 1 noname 0.1468 24 C18 -0.1341 2.6423 3.9749 C.2 1 noname -0.0290 25 C19 -1.3874 3.3100 1.9733 C.2 1 noname -0.0290 26 C20 -0.7041 3.7279 4.6581 C.2 1 noname -0.0466 27 C21 -2.0257 4.3308 2.6671 C.2 1 noname -0.0466 28 C22 -3.7131 3.8395 6.2596 C.2 1 noname 0.1502 29 C23 -5.0853 7.0880 4.9801 C.3 1 noname 0.0450 30 C24 -4.5490 -3.4208 2.8492 C.3 1 noname -0.0136 31 C25 -5.6858 8.2504 5.7910 C.3 1 noname -0.0415 32 H1 0.9974 -0.5600 0.5629 H 1 noname 0.0496 33 H2 1.9317 0.8266 -0.0325 H 1 noname 0.0496 34 H3 -1.3550 -0.5773 -3.9643 H 1 noname 0.0643 35 H4 -0.9885 0.9855 0.5021 H 1 noname 0.0588 36 H5 0.1048 2.2684 0.1698 H 1 noname 0.0588 37 H6 0.4937 1.0720 -4.5479 H 1 noname 0.0639 38 H7 1.9114 2.7859 -1.7713 H 1 noname 0.0293 39 H8 2.2635 2.3531 -3.4616 H 1 noname 0.0293 40 H9 3.0498 1.4664 -2.1336 H 1 noname 0.0293 41 H10 -0.1324 -2.2627 0.0842 H 1 noname 0.0629 42 H11 -3.2618 -0.9827 -2.4651 H 1 noname 0.0629 43 H12 -2.5817 6.4115 4.2331 H 1 noname 0.0348 44 H13 -1.8992 5.7264 5.7375 H 1 noname 0.0348 45 H14 -1.6887 -3.3159 1.5089 H 1 noname 0.0634 46 H15 -4.7479 -2.4534 -1.3028 H 1 noname 0.0634 47 H16 -4.3611 4.5506 4.4174 H 1 noname 0.0716 48 H17 0.5040 1.9977 4.4766 H 1 noname 0.0650 49 H18 -1.6399 3.2483 0.9773 H 1 noname 0.0650 50 H19 -0.4264 3.8944 5.6336 H 1 noname 0.0626 51 H20 -2.7343 4.8943 2.1650 H 1 noname 0.0626 52 H21 -5.8503 6.6666 4.3279 H 1 noname 0.0563 53 H22 -4.2776 7.4433 4.3401 H 1 noname 0.0563 54 H23 -5.2176 -4.0550 3.4314 H 1 noname 0.0347 55 H24 -4.9376 -2.4025 2.8321 H 1 noname 0.0347 56 H25 -3.5582 -3.4240 3.3034 H 1 noname 0.0347 57 H26 -6.0627 9.0126 5.1090 H 1 noname 0.0254 58 H27 -6.5038 7.8785 6.4080 H 1 noname 0.0254 59 H28 -4.9163 8.6832 6.4302 H 1 noname 0.0254 60 H29 -4.5662 2.3388 7.1851 H 1 noname 0.2214 @BOND 1 1 22 1 2 1 30 1 3 2 11 1 4 2 17 1 5 23 3 1 6 3 29 1 7 4 28 1 8 4 60 1 9 5 28 2 10 6 7 1 11 6 8 1 12 6 9 1 13 7 10 2 14 7 13 1 15 8 11 1 16 8 32 1 17 8 33 1 18 9 12 2 19 9 14 1 20 10 12 1 21 10 34 1 22 11 35 1 23 11 36 1 24 12 37 1 25 13 15 2 26 13 16 1 27 14 38 1 28 14 39 1 29 14 40 1 30 15 20 1 31 15 41 1 32 16 21 2 33 16 42 1 34 17 24 2 35 17 25 1 36 18 19 1 37 18 23 1 38 18 43 1 39 18 44 1 40 19 26 2 41 19 27 1 42 20 22 2 43 20 45 1 44 21 22 1 45 21 46 1 46 23 28 1 47 23 47 1 48 24 26 1 49 24 48 1 50 25 27 2 51 25 49 1 52 26 50 1 53 27 51 1 54 29 31 1 55 29 52 1 56 29 53 1 57 30 54 1 58 30 55 1 59 30 56 1 60 31 57 1 61 31 58 1 62 31 59 1 @SUBSTRUCTURE 1 noname 1