### ### Created by X-TOOL on Mon Aug 2 16:12:32 2021 ### @MOLECULE 6a1c_ligand 40 42 1 0 0 SMALL GAST_HUCK @ATOM 1 C1 0.4970 7.4930 22.1530 C.2 1 MOL 0.1546 2 C2 0.5620 6.9860 23.4360 C.2 1 MOL -0.0008 3 C3 0.2430 7.8730 24.4240 C.2 1 MOL 0.0301 4 C4 -0.1580 9.2080 24.2230 C.2 1 MOL 0.0235 5 C5 -0.2420 9.6520 22.9090 C.2 1 MOL 0.0074 6 C6 0.0960 8.8050 21.8600 C.3 1 MOL 0.1741 7 C10 -0.5550 10.5110 20.2180 C.3 1 MOL 0.0446 8 C11 -0.5250 10.1810 25.2790 C.2 1 MOL 0.0427 9 C14 -0.4280 12.1550 27.2960 C.2 1 MOL 0.2275 10 BR9 0.3690 7.1670 26.0890 Br 1 MOL -0.0372 11 O8 -0.0030 9.2370 20.5540 O.3 1 MOL -0.3399 12 O7 0.8370 6.6740 21.2380 O.2 1 MOL -0.3970 13 N12 -0.5060 11.4200 25.0330 N.2 1 MOL -0.1662 14 N14 -0.5980 12.3770 25.9760 N.pl3 1 MOL -0.1006 15 C17 -0.8840 13.7160 25.7840 C.2 1 MOL 0.1832 16 N16 -0.8600 14.2680 27.0570 N.2 1 MOL -0.2621 17 N15 -0.5720 13.2750 28.0320 N.2 1 MOL -0.2531 18 S19 -0.0580 10.6110 28.0400 S.3 1 MOL -0.0409 19 C20 -0.4930 10.6850 29.7680 C.3 1 MOL 0.0032 20 C18 -1.2150 14.5350 24.5470 C.ar 1 MOL 0.0321 21 C25 -1.5280 13.9600 23.2910 C.ar 1 MOL -0.0478 22 C24 -1.8580 14.7480 22.1570 C.ar 1 MOL -0.0596 23 C23 -1.8990 16.1300 22.3000 C.ar 1 MOL -0.0605 24 C22 -1.6180 16.7160 23.5360 C.ar 1 MOL -0.0596 25 C21 -1.2990 15.9320 24.6580 C.ar 1 MOL -0.0478 26 H1 0.8465 5.9556 23.6442 H 1 MOL 0.0611 27 H2 -0.5741 10.6679 22.7002 H 1 MOL 0.1025 28 H3 1.1405 9.1474 21.9011 H 1 MOL 0.1112 29 H4 -0.5341 10.6432 19.1262 H 1 MOL 0.0530 30 H5 0.0384 11.3050 20.6949 H 1 MOL 0.0530 31 H6 -1.5943 10.5658 20.5741 H 1 MOL 0.0530 32 H7 -0.8114 9.8274 26.2684 H 1 MOL 0.0900 33 H8 -0.2648 9.7205 30.2451 H 1 MOL 0.0373 34 H9 -1.5677 10.8977 29.8668 H 1 MOL 0.0373 35 H10 0.0852 11.4823 30.2579 H 1 MOL 0.0373 36 H11 -1.5151 12.8806 23.1921 H 1 MOL 0.0639 37 H12 -2.0730 14.2827 21.2019 H 1 MOL 0.0621 38 H13 -2.1497 16.7544 21.4501 H 1 MOL 0.0628 39 H14 -1.6464 17.7954 23.6318 H 1 MOL 0.0621 40 H15 -1.1168 16.4086 25.6144 H 1 MOL 0.0639 @BOND 1 2 1 1 2 6 1 1 3 1 12 2 4 3 2 2 5 4 3 1 6 3 10 1 7 4 5 2 8 8 4 1 9 5 6 1 10 6 11 1 11 11 7 1 12 13 8 2 13 14 9 1 14 9 17 2 15 9 18 1 16 13 14 1 17 14 15 1 18 15 16 2 19 15 20 1 20 16 17 1 21 18 19 1 22 20 21 ar 23 20 25 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 2 26 1 29 5 27 1 30 6 28 1 31 7 29 1 32 7 30 1 33 7 31 1 34 8 32 1 35 19 33 1 36 19 34 1 37 19 35 1 38 21 36 1 39 22 37 1 40 23 38 1 41 24 39 1 42 25 40 1 @SUBSTRUCTURE 1 MOL 1