@MOLECULE E2020 58 61 1 0 2 SMALL GASTEIGER @ATOM 1 C1 1.0570 60.0560 71.2400 C.ar 1 E202001 0.1063 2 C2 0.1880 61.0790 71.6280 C.ar 1 E202001 0.1059 3 C3 0.3470 62.4150 71.1710 C.ar 1 E202001 -0.0253 4 C4 1.4470 62.7200 70.2700 C.ar 1 E202001 -0.0336 5 C5 2.3060 61.6650 69.8810 C.ar 1 E202001 0.0235 6 C6 2.1400 60.3710 70.3620 C.ar 1 E202001 -0.0184 7 C7 3.3650 62.0940 69.0160 C.2 1 E202001 0.1669 8 C8 3.0860 63.5900 68.7400 C.3 1 E202001 0.0264 9 C9 1.8390 63.9920 69.5580 C.3 1 E202001 -0.0171 10 C10 4.1050 64.5760 69.2450 C.3 1 E202001 -0.0397 11 C11 4.3070 65.8480 68.5330 C.3 1 E202001 -0.0308 12 C12 5.0060 65.6370 67.1950 C.3 1 E202001 -0.0095 13 C13 5.1610 66.9190 66.4250 C.3 1 E202001 -0.0313 14 N14 3.8540 67.6350 66.2370 N.4 1 E202001 0.2385 15 C15 3.1770 67.9970 67.5350 C.3 1 E202001 -0.0313 16 C16 3.0040 66.7080 68.3900 C.3 1 E202001 -0.0095 17 C17 3.7430 68.9430 65.4830 C.3 1 E202001 -0.0059 18 C18 3.9920 68.8470 63.9880 C.ar 1 E202001 -0.0029 19 C19 2.8640 68.6750 63.1260 C.ar 1 E202001 -0.0535 20 C20 3.0520 68.4320 61.7230 C.ar 1 E202001 -0.0613 21 C21 4.3450 68.3900 61.1950 C.ar 1 E202001 -0.0617 22 C22 5.4790 68.5980 62.0460 C.ar 1 E202001 -0.0613 23 C23 5.3100 68.8690 63.4400 C.ar 1 E202001 -0.0535 24 O24 4.3250 61.3750 68.6150 O.2 1 E202001 -0.2917 25 O25 0.8900 58.7620 71.6440 O.3 1 E202001 -0.3453 26 C26 1.8420 57.6470 71.2650 C.3 1 E202001 0.0431 27 O27 -0.9250 61.0250 72.3210 O.3 1 E202001 -0.3453 28 C28 -1.4340 59.8620 72.9280 C.3 1 E202001 0.0431 29 H1 -0.3388 63.1923 71.4880 H 1 E202001 0.0647 30 H2 2.8376 59.5948 70.0687 H 1 E202001 0.0651 31 H3 2.9180 63.7329 67.6624 H 1 E202001 0.0384 32 H4 1.0376 64.3350 68.8871 H 1 E202001 0.0320 33 H5 2.0936 64.7864 70.2750 H 1 E202001 0.0320 34 H6 3.8197 64.8412 70.2737 H 1 E202001 0.0275 35 H7 5.0794 64.0657 69.2458 H 1 E202001 0.0275 36 H8 5.0043 66.4403 69.1437 H 1 E202001 0.0305 37 H9 6.0083 65.2206 67.3736 H 1 E202001 0.0319 38 H10 4.4134 64.9396 66.5847 H 1 E202001 0.0319 39 H11 5.8422 67.5873 66.9720 H 1 E202001 0.0814 40 H12 5.5745 66.6940 65.4309 H 1 E202001 0.0814 41 H13 3.2667 66.9705 65.7580 H 1 E202001 0.2037 42 H14 3.7942 68.7169 68.0924 H 1 E202001 0.0814 43 H15 2.1859 68.4295 67.3337 H 1 E202001 0.0814 44 H16 2.2277 66.0924 67.9121 H 1 E202001 0.0319 45 H17 2.6741 67.0151 69.3934 H 1 E202001 0.0319 46 H18 2.7270 69.3402 65.6236 H 1 E202001 0.0867 47 H19 4.4811 69.6462 65.8961 H 1 E202001 0.0867 48 H20 1.8611 68.7283 63.5339 H 1 E202001 0.0622 49 H21 2.1948 68.2819 61.0767 H 1 E202001 0.0618 50 H22 4.4908 68.1994 60.1379 H 1 E202001 0.0618 51 H23 6.4779 68.5493 61.6277 H 1 E202001 0.0618 52 H24 6.1661 69.0869 64.0683 H 1 E202001 0.0622 53 H25 1.4884 56.7065 71.7127 H 1 E202001 0.0529 54 H26 1.8711 57.5342 70.1712 H 1 E202001 0.0529 55 H27 2.8498 57.8684 71.6462 H 1 E202001 0.0529 56 H28 -2.3759 60.1082 73.4401 H 1 E202001 0.0529 57 H29 -1.6314 59.0958 72.1639 H 1 E202001 0.0529 58 H30 -0.7145 59.4786 73.6664 H 1 E202001 0.0529 @BOND 1 1 25 1 2 1 6 ar 3 1 2 ar 4 2 27 1 5 2 3 ar 6 3 4 ar 7 4 9 1 8 4 5 ar 9 5 7 1 10 5 6 ar 11 7 24 2 12 7 8 1 13 8 10 1 14 8 9 1 15 10 11 1 16 11 16 1 17 11 12 1 18 12 13 1 19 13 14 1 20 14 17 1 21 14 15 1 22 15 16 1 23 17 18 1 24 18 23 ar 25 18 19 ar 26 19 20 ar 27 20 21 ar 28 21 22 ar 29 22 23 ar 30 27 28 1 31 25 26 1 32 3 29 1 33 6 30 1 34 8 31 1 35 9 32 1 36 9 33 1 37 10 34 1 38 10 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 15 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 19 48 1 52 20 49 1 53 21 50 1 54 22 51 1 55 23 52 1 56 26 53 1 57 26 54 1 58 26 55 1 59 28 56 1 60 28 57 1 61 28 58 1 @SUBSTRUCTURE 1 E202001 1 GROUP 0 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 28 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 22 23 24 25 26 27 28 LAB$A_TYPE STATIC ATOMS LABELGROUP SYSTEM 28 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 22 23 24 25 26 27 28