@MOLECULE FDBD00984 76 79 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.4196 1.7089 0.1113 O.3 1 UNK -0.3733 2 O1 -2.3639 4.4748 -0.1600 O.3 1 UNK -0.3842 3 O2 2.7777 0.6830 -0.8811 O.3 1 UNK -0.3688 4 O3 1.4985 -0.5016 1.2893 O.3 1 UNK -0.3772 5 N -2.5432 -2.9353 -0.2044 N.4 1 UNK 0.2318 6 N1 0.9029 2.7537 -0.4353 N.4 1 UNK 0.2305 7 C -2.5279 -0.7147 -0.0019 C.3 1 UNK 0.0361 8 C1 -1.6556 -1.0841 -1.0747 C.3 1 UNK 0.0123 9 C2 -3.0664 -1.8909 0.5207 C.3 1 UNK -0.0167 10 C3 -1.6864 -2.4752 -1.1763 C.3 1 UNK -0.0190 11 C4 -2.9096 0.5156 0.5733 C.3 1 UNK 0.0672 12 C5 -1.2191 3.7748 0.3357 C.3 1 UNK 0.1179 13 C6 -1.6928 2.5051 1.0397 C.3 1 UNK 0.0789 14 C7 -0.2797 3.5010 -0.8411 C.3 1 UNK -0.0048 15 C8 -3.9684 -1.9004 1.5907 C.3 1 UNK -0.0093 16 C9 -0.8409 -0.3603 -1.9706 C.3 1 UNK -0.0446 17 C10 -3.8107 0.5222 1.6439 C.3 1 UNK -0.0259 18 C11 -0.9433 -3.1812 -2.1293 C.3 1 UNK -0.0094 19 C12 -4.3312 -0.6693 2.1435 C.3 1 UNK -0.0456 20 C13 1.9547 2.8589 -1.4375 C.3 1 UNK -0.0096 21 C14 -0.0921 -1.0525 -2.9291 C.3 1 UNK -0.0524 22 C15 -0.1441 -2.4422 -3.0055 C.3 1 UNK -0.0480 23 C16 3.1696 2.0415 -1.0284 C.3 1 UNK 0.0879 24 C17 3.4830 -0.0692 0.0217 C.3 1 UNK 0.0850 25 C18 2.8391 -0.6607 1.1084 C.3 1 UNK 0.0844 26 C19 4.8564 -0.2406 -0.1530 C.3 1 UNK -0.0242 27 C20 3.5684 -1.4238 2.0204 C.3 1 UNK -0.0242 28 C21 5.5856 -1.0036 0.7589 C.3 1 UNK -0.0505 29 C22 4.9418 -1.5951 1.8455 C.3 1 UNK -0.0506 30 C23 0.9172 -1.1390 2.4251 C.3 1 UNK 0.0369 31 H -2.9729 4.6581 0.5724 H 1 UNK 0.2101 32 H1 -3.3048 -3.4498 -0.6466 H 1 UNK 0.2019 33 H2 -2.0232 -3.5437 0.4279 H 1 UNK 0.2019 34 H3 0.6527 1.7721 -0.3158 H 1 UNK 0.2015 35 H4 1.2489 3.1430 0.4417 H 1 UNK 0.2015 36 H5 -2.3147 0.3233 -0.1501 H 1 UNK 0.0385 37 H6 -1.4104 -0.0599 -1.2638 H 1 UNK 0.0361 38 H7 -3.7221 -2.3027 1.2592 H 1 UNK 0.0854 39 H8 -1.3095 -3.3243 -1.7071 H 1 UNK 0.0853 40 H9 -2.2567 0.3706 -0.2619 H 1 UNK 0.0601 41 H10 -0.6728 4.3478 1.0555 H 1 UNK 0.0670 42 H11 -0.8473 1.9566 1.3990 H 1 UNK 0.0588 43 H12 -2.3203 2.7615 1.8676 H 1 UNK 0.0588 44 H13 -0.8081 2.9360 -1.5803 H 1 UNK 0.0840 45 H14 0.0436 4.4435 -1.2310 H 1 UNK 0.0840 46 H15 -3.5311 -2.4857 2.3725 H 1 UNK 0.0320 47 H16 -4.8753 -2.2898 1.1774 H 1 UNK 0.0320 48 H17 -0.1479 0.2003 -1.3787 H 1 UNK 0.0270 49 H18 -1.5418 0.1999 -2.5535 H 1 UNK 0.0270 50 H19 -4.6464 1.1153 1.3361 H 1 UNK 0.0290 51 H20 -3.2130 0.8801 2.4561 H 1 UNK 0.0290 52 H21 -1.6348 -3.7419 -2.7229 H 1 UNK 0.0320 53 H22 -0.2516 -3.7632 -1.5569 H 1 UNK 0.0320 54 H23 -4.0615 -0.7090 3.1782 H 1 UNK 0.0268 55 H24 -5.3691 -0.5958 1.8941 H 1 UNK 0.0268 56 H25 2.2401 3.8849 -1.5409 H 1 UNK 0.0836 57 H26 1.5832 2.4817 -2.3674 H 1 UNK 0.0836 58 H27 0.9325 -0.7940 -2.7613 H 1 UNK 0.0265 59 H28 -0.5429 -0.7464 -3.8500 H 1 UNK 0.0265 60 H29 -0.4760 -2.6804 -3.9944 H 1 UNK 0.0267 61 H30 0.8463 -2.7310 -2.7214 H 1 UNK 0.0267 62 H31 3.9254 2.1183 -1.7819 H 1 UNK 0.0613 63 H32 3.5615 2.4097 -0.1034 H 1 UNK 0.0613 64 H33 2.5789 -0.2783 0.5544 H 1 UNK 0.0622 65 H34 2.8143 0.0191 0.2825 H 1 UNK 0.0622 66 H35 5.2918 0.7368 -0.1558 H 1 UNK 0.0291 67 H36 4.9202 -0.8101 -1.0566 H 1 UNK 0.0291 68 H37 3.1331 -2.4012 2.0232 H 1 UNK 0.0291 69 H38 3.5046 -0.8544 2.9241 H 1 UNK 0.0291 70 H39 6.3440 -0.3641 1.1599 H 1 UNK 0.0266 71 H40 5.9064 -1.8422 0.1769 H 1 UNK 0.0266 72 H41 5.1147 -2.6484 1.7710 H 1 UNK 0.0266 73 H42 5.3623 -1.0859 2.6874 H 1 UNK 0.0266 74 H43 -0.1331 -0.9359 2.4494 H 1 UNK 0.0524 75 H44 1.3738 -0.7639 3.3172 H 1 UNK 0.0524 76 H45 1.0748 -2.1954 2.3608 H 1 UNK 0.0524 @BOND 1 1 11 1 2 1 13 1 3 2 12 1 4 3 23 1 5 3 24 1 6 4 25 1 7 4 30 1 8 5 9 1 9 5 10 1 10 6 14 1 11 6 20 1 12 7 8 1 13 7 9 1 14 7 11 1 15 8 10 1 16 8 16 1 17 9 15 1 18 10 18 1 19 11 17 1 20 12 13 1 21 12 14 1 22 15 19 1 23 16 21 1 24 17 19 1 25 18 22 1 26 20 23 1 27 21 22 1 28 24 25 1 29 24 26 1 30 25 27 1 31 26 28 1 32 27 29 1 33 28 29 1 34 2 31 1 35 5 32 1 36 5 33 1 37 6 34 1 38 6 35 1 39 7 36 1 40 8 37 1 41 9 38 1 42 10 39 1 43 11 40 1 44 12 41 1 45 13 42 1 46 13 43 1 47 14 44 1 48 14 45 1 49 15 46 1 50 15 47 1 51 16 48 1 52 16 49 1 53 17 50 1 54 17 51 1 55 18 52 1 56 18 53 1 57 19 54 1 58 19 55 1 59 20 56 1 60 20 57 1 61 21 58 1 62 21 59 1 63 22 60 1 64 22 61 1 65 23 62 1 66 23 63 1 67 24 64 1 68 25 65 1 69 26 66 1 70 26 67 1 71 27 68 1 72 27 69 1 73 28 70 1 74 28 71 1 75 29 72 1 76 29 73 1 77 30 74 1 78 30 75 1 79 30 76 1