REMARK Name = BDB052194 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.125 -1.402 2.032 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.032 -1.931 1.454 0.00 0.00 +0.050 A ATOM 3 C LIG 1 -1.081 -2.417 2.249 0.00 0.00 -0.027 A ATOM 4 C LIG 1 -0.948 -2.377 3.643 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.210 -1.859 4.224 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.246 -1.373 3.421 0.00 0.00 +0.045 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.062 -0.968 1.137 0.00 0.00 -0.486 OA BRANCH 7 8 ATOM 8 C LIG 1 3.101 -0.127 1.647 0.00 0.00 +0.288 C BRANCH 8 11 ATOM 9 C LIG 1 2.340 0.657 -1.541 0.00 0.00 +0.088 C ATOM 10 C LIG 1 3.581 0.756 -0.750 0.00 0.00 +0.129 A ATOM 11 C LIG 1 3.932 0.442 0.547 0.00 0.00 +0.120 A ATOM 12 N LIG 1 5.260 0.763 0.750 0.00 0.00 -0.210 NA ATOM 13 C LIG 1 5.664 1.235 -0.415 0.00 0.00 +0.228 A ATOM 14 O LIG 1 4.686 1.261 -1.375 0.00 0.00 -0.440 OA BRANCH 13 15 ATOM 15 C LIG 1 6.983 1.728 -0.803 0.00 0.00 +0.037 A ATOM 16 C LIG 1 7.252 2.194 -2.100 0.00 0.00 +0.014 A ATOM 17 C LIG 1 8.525 2.663 -2.442 0.00 0.00 +0.021 A ATOM 18 C LIG 1 9.541 2.668 -1.490 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 11.107 3.246 -1.909 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 9.296 2.207 -0.199 0.00 0.00 +0.021 A ATOM 21 C LIG 1 8.022 1.740 0.140 0.00 0.00 +0.014 A ENDBRANCH 13 15 ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 C LIG 1 -2.339 -2.944 1.604 0.00 0.00 +0.147 C BRANCH 22 23 ATOM 23 N LIG 1 -3.194 -1.887 1.080 0.00 0.00 -0.252 N ATOM 24 C LIG 1 -3.212 -1.644 -0.281 0.00 0.00 +0.404 C ATOM 25 O LIG 1 -2.607 -2.317 -1.107 0.00 0.00 -0.226 OA BRANCH 24 26 ATOM 26 O LIG 1 -3.989 -0.574 -0.599 0.00 0.00 -0.447 OA BRANCH 26 27 ATOM 27 C LIG 1 -4.041 -0.197 -1.991 0.00 0.00 +0.178 C ATOM 28 C LIG 1 -5.086 -1.045 -2.717 0.00 0.00 +0.045 C ATOM 29 C LIG 1 -6.484 -0.896 -2.107 0.00 0.00 +0.004 C ATOM 30 C LIG 1 -6.743 0.482 -1.494 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -5.907 1.566 -2.160 0.00 0.00 +0.004 C ATOM 32 C LIG 1 -4.403 1.296 -2.048 0.00 0.00 +0.045 C ENDBRANCH 26 27 ENDBRANCH 24 26 BRANCH 23 33 ATOM 33 C LIG 1 -3.841 -0.978 2.027 0.00 0.00 +0.231 C BRANCH 33 34 ATOM 34 C LIG 1 -2.987 0.245 2.338 0.00 0.00 +0.322 C ATOM 35 O LIG 1 -2.247 0.854 1.582 0.00 0.00 -0.249 OA BRANCH 34 36 ATOM 36 O LIG 1 -3.152 0.675 3.610 0.00 0.00 -0.480 OA ATOM 37 H LIG 1 -2.545 1.444 3.665 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 11