@MOLECULE MOL 49 51 1 0 0 SMALL bcc @ATOM 1 P1 1.3380 -9.9750 -1.5400 p5 1 MOL 1.815500 2 P2 -0.5130 -9.3900 -3.5540 p5 1 MOL 1.834400 3 P3 -1.1410 -11.9730 -3.4110 p5 1 MOL 1.700400 4 C1 3.2020 -8.6720 -0.2840 c3 1 MOL 0.148400 5 O1 1.8560 -8.6890 -0.7300 os 1 MOL -0.592200 6 C2 3.4660 -9.6920 0.8280 c3 1 MOL 0.064100 7 O2 4.8060 -9.5030 1.3310 os 1 MOL -0.401600 8 C3 2.5130 -9.5430 2.0130 c3 1 MOL 0.086100 9 O3 2.3250 -10.8140 2.6630 oh 1 MOL -0.597800 10 C4 3.2830 -8.6350 2.9540 c3 1 MOL 0.126100 11 O4 2.8120 -8.7820 4.2900 oh 1 MOL -0.568800 12 C5 4.7200 -9.1110 2.7230 c3 1 MOL 0.207800 13 N1 7.6830 -6.9640 6.2310 n 1 MOL -0.509400 14 O5 2.2640 -10.5630 -2.5450 o 1 MOL -0.828300 15 O6 0.2430 -8.2910 -4.2280 o 1 MOL -0.842300 16 O7 -0.5100 -12.2680 -2.0850 o 1 MOL -0.889300 17 C6 6.8400 -8.0530 6.3320 cc 1 MOL 0.687800 18 N2 6.7550 -8.6360 7.5480 nh 1 MOL -0.893800 19 O8 0.9780 -10.9990 -0.3500 oh 1 MOL -0.817400 20 O9 -2.0300 -8.8900 -3.3950 oh 1 MOL -0.801400 21 O10 -2.7250 -11.8670 -3.2980 oh 1 MOL -0.777400 22 N3 6.1450 -8.5280 5.3340 nd 1 MOL -0.673100 23 N4 -0.6220 -10.7860 -4.3320 n3 1 MOL -0.994400 24 O11 -0.1130 -9.5580 -2.0290 os 1 MOL -0.814800 25 O12 -1.0500 -13.2680 -4.3420 oh 1 MOL -0.778400 26 C7 6.3200 -7.8400 4.1810 cd 1 MOL 0.133800 27 C8 7.1270 -6.7480 3.9550 cc 1 MOL 0.170800 28 C9 7.8960 -6.2370 5.0680 c 1 MOL 0.652000 29 O13 8.6590 -5.2760 5.0360 o 1 MOL -0.597500 30 N5 7.0430 -6.3210 2.6550 nc 1 MOL -0.579000 31 C10 6.1910 -7.1550 2.0930 cd 1 MOL 0.386400 32 N6 5.7080 -8.0820 2.9840 na 1 MOL -0.221900 33 H1 8.1950 -6.6410 7.0330 hn 1 MOL 0.335500 34 H2 7.2560 -8.3200 8.3620 hn 1 MOL 0.411800 35 H3 6.1320 -9.4280 7.6410 hn 1 MOL 0.433800 36 H4 -1.1080 -10.7130 -5.2110 hn 1 MOL 0.468800 37 H5 2.6210 -9.7370 4.3960 ho 1 MOL 0.427000 38 H6 1.8080 -11.3590 2.0360 ho 1 MOL 0.437000 39 H7 5.8900 -7.1330 1.0540 h5 1 MOL 0.066100 40 H8 4.9730 -9.9840 3.3360 h2 1 MOL 0.133700 41 H9 3.1620 -7.5870 2.6550 h1 1 MOL 0.103700 42 H10 1.5190 -9.1550 1.7730 h1 1 MOL 0.080700 43 H11 3.4200 -10.7060 0.4160 h1 1 MOL 0.086700 44 H12 3.8770 -8.8460 -1.1300 h1 1 MOL 0.077700 45 H13 3.4230 -7.6600 0.0700 h1 1 MOL 0.084700 46 H14 0.5080 -11.7650 -0.7700 ho 1 MOL 0.529000 47 H15 -2.0550 -7.9440 -3.1560 ho 1 MOL 0.498000 48 H16 -3.1220 -12.4900 -2.6640 ho 1 MOL 0.495000 49 H17 -1.1390 -14.1050 -3.8530 ho 1 MOL 0.497000 @BOND 1 1 5 1 2 1 14 2 3 1 19 1 4 1 24 1 5 2 15 2 6 2 20 1 7 2 23 1 8 2 24 1 9 3 16 2 10 3 21 1 11 3 23 1 12 3 25 1 13 4 5 1 14 4 6 1 15 4 44 1 16 4 45 1 17 6 7 1 18 6 8 1 19 6 43 1 20 7 12 1 21 8 9 1 22 8 10 1 23 8 42 1 24 9 38 1 25 10 11 1 26 10 12 1 27 10 41 1 28 11 37 1 29 12 32 1 30 12 40 1 31 13 17 1 32 13 28 1 33 13 33 1 34 17 18 1 35 17 22 2 36 18 34 1 37 18 35 1 38 19 46 1 39 20 47 1 40 21 48 1 41 22 26 1 42 23 36 1 43 25 49 1 44 26 27 ar 45 26 32 ar 46 27 28 1 47 27 30 ar 48 28 29 2 49 30 31 ar 50 31 32 ar 51 31 39 1 @SUBSTRUCTURE 1 MOL 1 TEMP 0 **** **** 0 ROOT