@MOLECULE MOL 82 85 1 0 0 SMALL bcc @ATOM 1 O1 32.0830 8.7400 -1.6080 o 1 MOL -0.5800 2 C1 31.3120 9.7070 -1.6300 c 1 MOL 0.6166 3 C2 30.1590 9.7400 -2.6210 c3 1 MOL 0.1905 4 C3 30.2790 10.9740 -3.5790 c3 1 MOL -0.0717 5 C4 30.1910 12.3400 -2.8490 c3 1 MOL -0.0865 6 C5 28.8230 12.4830 -2.1530 c3 1 MOL -0.0785 7 C6 30.3740 13.4820 -3.8630 c3 1 MOL -0.0677 8 N1 30.1640 8.4960 -3.4160 nh 1 MOL -0.8917 9 C7 29.8210 7.3370 -2.6130 c2 1 MOL 0.8782 10 N2 29.4740 7.4680 -1.2230 nh 1 MOL -1.0573 11 N3 29.8080 6.1860 -3.1510 n2 1 MOL -0.9345 12 N4 31.5100 10.7540 -0.7190 n 1 MOL -0.6037 13 C8 32.6320 10.6950 0.1640 c3 1 MOL 0.0651 14 C9 32.4880 11.7610 1.1700 c 1 MOL 0.6509 15 O2 31.4380 12.4070 1.2520 o 1 MOL -0.6084 16 N5 33.5530 12.0130 2.0400 n 1 MOL -0.5073 17 C10 33.4760 13.1190 3.0020 c3 1 MOL 0.1285 18 C11 34.1240 12.6780 4.3260 c3 1 MOL -0.0774 19 C12 35.5610 12.1670 4.0710 c3 1 MOL 0.0046 20 C13 35.4750 10.9360 3.1590 c3 1 MOL -0.0782 21 C14 34.8450 11.3290 1.8200 c3 1 MOL 0.1177 22 C15 36.1410 11.7520 5.3810 cc 1 MOL -0.0708 23 C16 35.4000 11.6260 6.5530 cd 1 MOL -0.2967 24 C17 36.3740 11.2140 7.6650 cd 1 MOL 0.3990 25 N6 37.5870 11.1280 7.0640 nc 1 MOL -0.4930 26 N7 37.4920 11.4290 5.6860 na 1 MOL 0.0252 27 C18 38.6350 11.4670 4.7630 c3 1 MOL 0.1055 28 C19 36.0090 11.0000 9.4100 ca 1 MOL -0.0657 29 C20 37.0280 10.8510 10.3740 ca 1 MOL -0.0917 30 C21 34.5260 11.0070 10.0820 ca 1 MOL 0.0440 31 Cl1 33.0920 11.0680 9.0880 cl 1 MOL -0.0729 32 C22 34.3200 10.9670 11.4810 ca 1 MOL 0.0291 33 Cl2 32.6960 10.9900 12.0930 cl 1 MOL -0.0490 34 C23 35.4730 10.9380 12.4440 ca 1 MOL 0.1336 35 C24 36.7580 10.8270 11.9070 ca 1 MOL -0.1747 36 O3 35.2160 11.1290 13.9440 os 1 MOL -0.3420 37 C25 36.4490 11.2360 14.8730 c3 1 MOL 0.1605 38 C26 36.3710 12.2600 16.2270 cc 1 MOL 0.2657 39 C27 37.3370 12.3140 17.2380 cd 1 MOL -0.2647 40 O4 35.3160 13.2570 16.4530 os 1 MOL -0.3085 41 C28 35.7460 13.9150 17.6570 cc 1 MOL 0.2176 42 C29 36.9290 13.3820 18.1590 cd 1 MOL -0.1720 43 C30 35.0000 15.0640 18.2880 c 1 MOL 0.5548 44 O5 33.9430 15.4960 17.7910 o 1 MOL -0.5208 45 O6 35.5030 15.6760 19.4400 oh 1 MOL -0.5950 46 H1 29.3010 9.8170 -2.1120 h1 1 MOL 0.0619 47 H2 31.1590 10.9240 -4.0500 hc 1 MOL 0.0496 48 H3 29.5380 10.9270 -4.2490 hc 1 MOL 0.0531 49 H4 30.9150 12.3860 -2.1600 hc 1 MOL 0.0527 50 H5 28.7760 13.3660 -1.6860 hc 1 MOL 0.0394 51 H6 28.7090 11.7480 -1.4850 hc 1 MOL 0.0275 52 H7 28.0940 12.4300 -2.8350 hc 1 MOL 0.0351 53 H8 30.3170 14.3610 -3.3900 hc 1 MOL 0.0365 54 H9 29.6550 13.4300 -4.5570 hc 1 MOL 0.0326 55 H10 31.2680 13.3970 -4.3030 hc 1 MOL 0.0315 56 H11 30.3780 8.4570 -4.3920 hn 1 MOL 0.4848 57 H12 29.2410 6.6560 -0.6870 hn 1 MOL 0.4394 58 H13 29.4670 8.3700 -0.7920 hn 1 MOL 0.4122 59 H14 29.5730 5.3820 -2.6060 hn 1 MOL 0.4099 60 H15 30.8780 11.5280 -0.6880 hn 1 MOL 0.3471 61 H16 32.6590 9.8040 0.6170 h1 1 MOL 0.0728 62 H17 33.4770 10.8320 -0.3540 h1 1 MOL 0.0512 63 H18 33.9630 13.9130 2.6390 h1 1 MOL 0.0325 64 H19 32.5180 13.3590 3.1620 h1 1 MOL 0.0729 65 H20 34.1570 13.4560 4.9530 hc 1 MOL 0.0553 66 H21 33.5800 11.9440 4.7320 hc 1 MOL 0.0574 67 H22 36.1240 12.8760 3.6470 hc 1 MOL 0.0612 68 H23 36.3940 10.5750 3.0010 hc 1 MOL 0.0469 69 H24 34.9130 10.2350 3.5980 hc 1 MOL 0.0598 70 H25 34.6930 10.5050 1.2730 h1 1 MOL 0.0534 71 H26 35.4650 11.9440 1.3320 h1 1 MOL 0.0333 72 H27 34.4160 11.7760 6.6520 ha 1 MOL 0.1614 73 H28 39.4650 11.1900 5.2470 h1 1 MOL 0.0602 74 H29 38.7500 12.3960 4.4110 h1 1 MOL 0.0334 75 H30 38.4700 10.8400 4.0010 h1 1 MOL 0.0341 76 H31 37.9710 10.7560 10.0570 ha 1 MOL 0.1475 77 H32 37.5330 10.7280 12.5310 ha 1 MOL 0.1346 78 H33 36.6410 10.3150 15.2130 h1 1 MOL 0.0598 79 H34 37.2140 11.5510 14.3110 h1 1 MOL 0.0478 80 H35 38.1500 11.7360 17.3190 ha 1 MOL 0.1586 81 H36 37.4100 13.6710 18.9870 ha 1 MOL 0.1666 82 H37 34.8890 16.4140 19.7220 ho 1 MOL 0.4592 @BOND 1 1 2 2 2 2 3 1 3 2 12 am 4 3 4 1 5 3 8 1 6 3 46 1 7 4 5 1 8 4 47 1 9 4 48 1 10 5 6 1 11 5 7 1 12 5 49 1 13 6 50 1 14 6 51 1 15 6 52 1 16 7 53 1 17 7 54 1 18 7 55 1 19 8 9 1 20 8 56 1 21 9 10 1 22 9 11 2 23 10 57 1 24 10 58 1 25 11 59 1 26 12 13 1 27 12 60 1 28 13 14 1 29 13 61 1 30 13 62 1 31 14 15 2 32 14 16 am 33 16 17 1 34 16 21 1 35 17 18 1 36 17 63 1 37 17 64 1 38 18 19 1 39 18 65 1 40 18 66 1 41 19 20 1 42 19 22 1 43 19 67 1 44 20 21 1 45 20 68 1 46 20 69 1 47 21 70 1 48 21 71 1 49 22 23 2 50 22 26 1 51 23 24 1 52 23 72 1 53 24 25 2 54 24 28 1 55 25 26 1 56 26 27 1 57 27 73 1 58 27 74 1 59 27 75 1 60 28 29 ar 61 28 30 ar 62 29 35 ar 63 29 76 1 64 30 31 1 65 30 32 ar 66 32 33 1 67 32 34 ar 68 34 35 ar 69 34 36 1 70 35 77 1 71 36 37 1 72 37 38 1 73 37 78 1 74 37 79 1 75 38 39 2 76 38 40 1 77 39 42 1 78 39 80 1 79 40 41 1 80 41 42 2 81 41 43 1 82 42 81 1 83 43 44 2 84 43 45 1 85 45 82 1 @SUBSTRUCTURE 1 MOL 1 TEMP 0 **** **** 0 ROOT