REMARK Name = BDB031991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.107 0.030 -1.161 0.00 0.00 +0.152 A ATOM 2 C LIG 1 0.250 0.721 -2.260 0.00 0.00 +0.057 A ATOM 3 C LIG 1 1.329 0.351 -3.233 0.00 0.00 +0.053 C ATOM 4 C LIG 1 -0.491 1.978 -2.579 0.00 0.00 +0.259 A ATOM 5 O LIG 1 -0.140 2.650 -3.549 0.00 0.00 -0.267 OA ATOM 6 N LIG 1 -1.548 2.324 -1.744 0.00 0.00 -0.299 N ATOM 7 C LIG 1 -2.201 3.608 -1.989 0.00 0.00 +0.154 C ATOM 8 C LIG 1 -1.989 1.529 -0.677 0.00 0.00 +0.122 A ATOM 9 C LIG 1 -1.282 0.406 -0.386 0.00 0.00 +0.118 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -1.738 -0.406 0.792 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -1.798 -1.765 0.573 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -1.489 -2.133 -0.318 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -2.076 0.134 1.843 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -2.149 -2.687 1.604 0.00 0.00 +0.073 C ATOM 15 C LIG 1 -1.080 -3.332 2.441 0.00 0.00 +0.024 C ATOM 16 C LIG 1 -1.856 -4.154 1.455 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 8 17 ATOM 17 N LIG 1 -3.105 1.926 0.068 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -3.001 1.653 1.060 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -4.444 1.592 -0.300 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -5.467 1.755 0.650 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -5.154 2.154 1.893 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -6.803 1.505 0.350 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -7.142 1.098 -0.936 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -9.127 0.718 -1.412 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -6.154 0.951 -1.910 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -4.813 1.206 -1.595 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 8 17 BRANCH 1 27 ATOM 27 O LIG 1 0.528 -1.126 -0.724 0.00 0.00 -0.453 OA BRANCH 27 31 ATOM 28 C LIG 1 3.918 -0.303 0.620 0.00 0.00 +0.106 A ATOM 29 C LIG 1 2.530 -0.189 0.401 0.00 0.00 +0.108 A ATOM 30 CL LIG 1 1.671 1.069 1.230 0.00 0.00 -0.078 Cl ATOM 31 C LIG 1 1.878 -1.107 -0.441 0.00 0.00 +0.149 A ATOM 32 C LIG 1 2.600 -2.167 -1.007 0.00 0.00 +0.051 A ATOM 33 C LIG 1 3.972 -2.280 -0.794 0.00 0.00 +0.044 A ATOM 34 C LIG 1 4.620 -1.348 0.008 0.00 0.00 +0.147 A ATOM 35 F LIG 1 5.942 -1.481 0.190 0.00 0.00 -0.203 F BRANCH 28 36 ATOM 36 N LIG 1 4.593 0.624 1.510 0.00 0.00 -0.202 N ATOM 37 H LIG 1 3.993 1.418 1.756 0.00 0.00 +0.175 HD BRANCH 36 38 ATOM 38 S LIG 1 5.132 -0.025 2.971 0.00 0.00 +0.109 S ATOM 39 O LIG 1 5.186 1.070 3.906 0.00 0.00 -0.138 OA ATOM 40 O LIG 1 4.402 -1.240 3.241 0.00 0.00 -0.138 OA BRANCH 38 42 ATOM 41 C LIG 1 7.617 0.631 2.213 0.00 0.00 +0.129 C ATOM 42 N LIG 1 6.690 -0.448 2.550 0.00 0.00 -0.180 NA ATOM 43 H LIG 1 6.690 -1.229 1.894 0.00 0.00 +0.149 HD ENDBRANCH 38 42 ENDBRANCH 36 38 ENDBRANCH 28 36 ENDBRANCH 27 31 ENDBRANCH 1 27 TORSDOF 9