@MOLECULE FDBD01798 63 64 0 0 0 SMALL GASTEIGER @ATOM 1 I -4.4978 2.7657 2.0059 I 1 UNK -0.0411 2 I1 -7.6282 -1.4936 -1.0461 I 1 UNK -0.0411 3 I2 -1.5256 -1.6748 -0.9492 I 1 UNK -0.0422 4 I3 3.8711 2.8437 -1.2503 I 1 UNK -0.0411 5 I4 1.5180 -1.3721 2.4840 I 1 UNK -0.0412 6 I5 7.0905 -2.1614 0.1160 I 1 UNK -0.0423 7 O -1.5434 0.5973 1.9255 O.2 1 UNK -0.2701 8 O1 1.0298 1.4535 -1.4914 O.2 1 UNK -0.2737 9 O2 -4.5697 -2.3931 -2.8536 O.2 1 UNK -0.2701 10 O3 -8.6769 2.6106 0.2525 O.2 1 UNK -0.2756 11 O4 6.3372 0.3914 -2.4033 O.2 1 UNK -0.2701 12 O5 3.9292 -3.7641 1.0846 O.co2 1 UNK -0.5446 13 O6 9.9923 0.9512 0.0915 O.3 1 UNK -0.3935 14 O7 4.8533 -2.8674 2.9576 O.co2 1 UNK -0.5446 15 N -6.9494 1.0864 0.7605 N.am 1 UNK -0.2728 16 N1 -1.4576 1.8986 0.0082 N.am 1 UNK -0.3027 17 N2 1.8246 1.3079 0.7145 N.am 1 UNK -0.2825 18 N3 7.2595 1.5053 -0.5907 N.am 1 UNK -0.3091 19 N4 -4.6179 -3.7114 -0.9467 N.am 1 UNK -0.3144 20 C -5.7461 0.4735 0.3818 C.ar 1 UNK 0.0638 21 C1 -3.3316 0.4018 0.4212 C.ar 1 UNK 0.0654 22 C2 -4.5283 1.0113 0.7980 C.ar 1 UNK 0.0489 23 C3 -4.5705 -1.2834 -0.7878 C.ar 1 UNK 0.0654 24 C4 -5.7671 -0.6739 -0.4112 C.ar 1 UNK 0.0489 25 C5 -3.3526 -0.7455 -0.3718 C.ar 1 UNK 0.0397 26 C6 3.0008 0.5325 0.5802 C.ar 1 UNK 0.0613 27 C7 -2.0536 0.9663 0.8584 C.2 1 UNK 0.2466 28 C8 5.2058 0.2207 -0.3566 C.ar 1 UNK 0.0653 29 C9 -0.1863 2.5262 0.2884 C.3 1 UNK 0.0887 30 C10 4.0465 0.9850 -0.2243 C.ar 1 UNK 0.0487 31 C11 3.1144 -0.6843 1.2526 C.ar 1 UNK 0.0454 32 C12 4.2737 -1.4486 1.1205 C.ar 1 UNK 0.0261 33 C13 5.3194 -0.9960 0.3159 C.ar 1 UNK 0.0364 34 C14 0.9492 1.7037 -0.2932 C.2 1 UNK 0.2344 35 C15 -7.6446 0.5804 1.9803 C.3 1 UNK 0.0083 36 C16 -4.5932 -2.4886 -1.6184 C.2 1 UNK 0.2459 37 C17 -7.5822 2.1105 -0.0183 C.2 1 UNK 0.2165 38 C18 6.3020 0.6951 -1.2026 C.2 1 UNK 0.2462 39 C19 8.3868 2.0702 -1.2970 C.3 1 UNK 0.0351 40 C20 -6.8451 2.6372 -1.2284 C.3 1 UNK 0.0127 41 C21 4.3927 -2.7256 1.8261 C.2 1 UNK 0.0737 42 C22 9.5896 1.1454 -1.2580 C.3 1 UNK 0.0597 43 C23 -4.6186 -4.9875 -1.6252 C.3 1 UNK 0.0004 44 H 10.7611 0.3602 0.1177 H 1 UNK 0.2095 45 H1 -1.9261 2.1407 -0.8232 H 1 UNK 0.1495 46 H2 1.5991 1.6017 1.6267 H 1 UNK 0.1549 47 H3 7.1623 1.7017 0.3691 H 1 UNK 0.1491 48 H4 -4.6357 -3.7045 0.0376 H 1 UNK 0.1487 49 H5 -0.0579 2.6051 1.3477 H 1 UNK 0.0558 50 H6 -0.1738 3.4991 -0.1569 H 1 UNK 0.0558 51 H7 -7.0455 -0.1747 2.4448 H 1 UNK 0.0433 52 H8 -8.5915 0.1651 1.7048 H 1 UNK 0.0433 53 H9 -7.7952 1.3880 2.6658 H 1 UNK 0.0433 54 H10 8.6502 3.0022 -0.8421 H 1 UNK 0.0485 55 H11 8.1052 2.2108 -2.3197 H 1 UNK 0.0485 56 H12 -7.4360 3.3907 -1.7059 H 1 UNK 0.0323 57 H13 -6.6671 1.8356 -1.9144 H 1 UNK 0.0323 58 H14 -5.9105 3.0582 -0.9214 H 1 UNK 0.0323 59 H15 9.3293 0.2027 -1.6921 H 1 UNK 0.0573 60 H16 10.3943 1.5820 -1.8118 H 1 UNK 0.0573 61 H17 -4.5977 -4.8289 -2.6832 H 1 UNK 0.0426 62 H18 -5.5027 -5.5302 -1.3633 H 1 UNK 0.0426 63 H19 -3.7558 -5.5481 -1.3315 H 1 UNK 0.0426 @BOND 1 1 22 1 2 2 24 1 3 3 25 1 4 4 30 1 5 5 31 1 6 6 33 1 7 7 27 2 8 8 34 2 9 9 36 2 10 10 37 2 11 11 38 2 12 12 41 ar 13 13 42 1 14 14 41 ar 15 15 20 1 16 15 35 1 17 15 37 am 18 16 27 am 19 16 29 1 20 17 26 1 21 17 34 am 22 18 38 am 23 18 39 1 24 19 36 am 25 19 43 1 26 20 22 ar 27 20 24 ar 28 21 22 ar 29 21 25 ar 30 21 27 1 31 23 24 ar 32 23 25 ar 33 23 36 1 34 26 30 ar 35 26 31 ar 36 28 30 ar 37 28 33 ar 38 28 38 1 39 29 34 1 40 31 32 ar 41 32 33 ar 42 32 41 1 43 37 40 1 44 39 42 1 45 13 44 1 46 16 45 1 47 17 46 1 48 18 47 1 49 19 48 1 50 29 49 1 51 29 50 1 52 35 51 1 53 35 52 1 54 35 53 1 55 39 54 1 56 39 55 1 57 40 56 1 58 40 57 1 59 40 58 1 60 42 59 1 61 42 60 1 62 43 61 1 63 43 62 1 64 43 63 1