@MOLECULE OHT 59 61 1 0 1 SMALL GASTEIGER @ATOM 1 C10 30.5740 1.4650 29.5500 C.3 1 OHT600 -0.0612 2 C9 30.7020 -0.0230 29.3720 C.3 1 OHT600 -0.0294 3 C8 31.3630 -0.3880 28.0590 C.2 1 OHT600 -0.0322 4 C11 32.7880 0.0530 27.9620 C.ar 1 OHT600 -0.0213 5 C16 33.2410 0.7820 26.8420 C.ar 1 OHT600 -0.0543 6 C15 34.5590 1.2350 26.7760 C.ar 1 OHT600 -0.0612 7 C14 35.4510 0.9800 27.7990 C.ar 1 OHT600 -0.0617 8 C13 35.0270 0.2700 28.8970 C.ar 1 OHT600 -0.0612 9 C12 33.7070 -0.1880 28.9760 C.ar 1 OHT600 -0.0543 10 C7 30.7080 -1.0570 27.0650 C.2 1 OHT600 -0.0070 11 C1 29.2100 -1.2330 27.0160 C.ar 1 OHT600 -0.0169 12 C2 28.6090 -2.4900 26.6950 C.ar 1 OHT600 -0.0516 13 C3 27.2150 -2.6130 26.6050 C.ar 1 OHT600 -0.0314 14 C4 26.4090 -1.4820 26.8350 C.ar 1 OHT600 0.0726 15 O4 25.0580 -1.6220 26.7220 O.3 1 OHT600 -0.3598 16 C5 26.9920 -0.2350 27.1560 C.ar 1 OHT600 -0.0314 17 C6 28.3750 -0.1340 27.2390 C.ar 1 OHT600 -0.0516 18 C17 31.4110 -1.6900 25.9450 C.ar 1 OHT600 -0.0169 19 C18 32.5290 -2.4960 26.1460 C.ar 1 OHT600 -0.0516 20 C19 33.1820 -3.1140 25.1170 C.ar 1 OHT600 -0.0311 21 C20 32.7250 -2.9440 23.8200 C.ar 1 OHT600 0.0765 22 O20 33.2960 -3.5540 22.7400 O.3 1 OHT600 -0.3394 23 C23 32.9000 -3.1830 21.4230 C.3 1 OHT600 0.0940 24 C24 34.0590 -3.5080 20.5200 C.3 1 OHT600 -0.0079 25 N24 34.1090 -4.8870 20.1180 N.4 1 OHT600 0.2325 26 C25 33.3900 -5.1110 18.8630 C.3 1 OHT600 -0.0433 27 C26 35.5060 -5.2910 19.9220 C.3 1 OHT600 -0.0433 28 C21 31.6010 -2.1350 23.5790 C.ar 1 OHT600 -0.0311 29 C22 30.9660 -1.5280 24.6260 C.ar 1 OHT600 -0.0516 30 H1 30.0894 1.6697 30.5160 H 1 OHT600 0.0233 31 H2 31.5705 1.9307 29.5434 H 1 OHT600 0.0233 32 H3 29.9572 1.8876 28.7432 H 1 OHT600 0.0233 33 H4 31.3130 -0.4328 30.1897 H 1 OHT600 0.0311 34 H5 29.6998 -0.4759 29.3895 H 1 OHT600 0.0311 35 H6 32.5592 0.9919 26.0259 H 1 OHT600 0.0624 36 H7 34.8879 1.7957 25.9085 H 1 OHT600 0.0618 37 H8 36.4732 1.3355 27.7368 H 1 OHT600 0.0618 38 H9 35.7186 0.0638 29.7058 H 1 OHT600 0.0618 39 H10 33.3932 -0.7454 29.8512 H 1 OHT600 0.0624 40 H11 29.2368 -3.3561 26.5196 H 1 OHT600 0.0624 41 H12 26.7634 -3.5678 26.3612 H 1 OHT600 0.0643 42 H13 24.6443 -0.7861 26.9026 H 1 OHT600 0.2173 43 H14 26.3672 0.6325 27.3353 H 1 OHT600 0.0643 44 H15 28.8194 0.8240 27.4836 H 1 OHT600 0.0624 45 H16 32.8947 -2.6383 27.1565 H 1 OHT600 0.0624 46 H17 34.0504 -3.7322 25.3138 H 1 OHT600 0.0643 47 H18 32.0155 -3.7571 21.1098 H 1 OHT600 0.0619 48 H19 32.6845 -2.1055 21.3739 H 1 OHT600 0.0619 49 H20 33.9816 -2.8948 19.6101 H 1 OHT600 0.0837 50 H21 34.9954 -3.2775 21.0491 H 1 OHT600 0.0837 51 H22 33.6842 -5.4563 20.8331 H 1 OHT600 0.2028 52 H23 33.4562 -6.1764 18.5976 H 1 OHT600 0.0777 53 H24 32.3315 -4.8370 18.9830 H 1 OHT600 0.0777 54 H25 33.8434 -4.5128 18.0590 H 1 OHT600 0.0777 55 H26 36.0605 -5.1284 20.8580 H 1 OHT600 0.0777 56 H27 35.5545 -6.3576 19.6577 H 1 OHT600 0.0777 57 H28 35.9632 -4.6860 19.1252 H 1 OHT600 0.0777 58 H29 31.2394 -1.9932 22.5670 H 1 OHT600 0.0643 59 H30 30.0987 -0.9074 24.4318 H 1 OHT600 0.0624 @BOND 1 1 2 1 2 2 3 1 3 3 10 2 4 3 4 1 5 4 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 18 1 12 10 11 1 13 11 17 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 16 ar 18 14 15 1 19 16 17 ar 20 18 29 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 28 ar 25 21 22 1 26 22 23 1 27 23 24 1 28 24 25 1 29 25 27 1 30 25 26 1 31 28 29 ar 32 1 30 1 33 1 31 1 34 1 32 1 35 2 33 1 36 2 34 1 37 5 35 1 38 6 36 1 39 7 37 1 40 8 38 1 41 9 39 1 42 12 40 1 43 13 41 1 44 15 42 1 45 16 43 1 46 17 44 1 47 19 45 1 48 20 46 1 49 23 47 1 50 23 48 1 51 24 49 1 52 24 50 1 53 25 51 1 54 26 52 1 55 26 53 1 56 26 54 1 57 27 55 1 58 27 56 1 59 27 57 1 60 28 58 1 61 29 59 1 @SUBSTRUCTURE 1 OHT600 1 GROUP 0 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 29 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 29