REMARK Name = BDB011076 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.610 -0.972 -0.007 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -0.608 -0.147 -0.504 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.838 1.128 -0.021 0.00 0.00 +0.114 A ATOM 4 C LIG 1 -1.860 0.957 0.900 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -2.352 1.931 1.679 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 -1.763 3.112 1.476 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -0.777 3.391 0.594 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 -0.306 2.401 -0.198 0.00 0.00 +0.102 A ATOM 9 N LIG 1 -2.306 -0.326 0.914 0.00 0.00 -0.210 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.239 4.234 2.312 0.00 0.00 +0.287 A ATOM 11 O LIG 1 -1.623 5.427 2.099 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 -2.230 6.271 2.975 0.00 0.00 +0.436 A ATOM 13 O LIG 1 -1.978 7.453 3.118 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 -3.158 5.526 3.647 0.00 0.00 -0.208 N ATOM 15 H LIG 1 -3.778 5.870 4.368 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 -3.164 4.234 3.227 0.00 0.00 -0.127 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 0.715 2.780 -1.159 0.00 0.00 +0.022 A ATOM 18 C LIG 1 1.966 3.258 -0.743 0.00 0.00 +0.033 A ATOM 19 C LIG 1 2.928 3.600 -1.688 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 4.477 4.150 -1.194 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 2.612 3.470 -3.030 0.00 0.00 +0.130 A ATOM 22 N LIG 1 1.412 3.033 -3.478 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.490 2.720 -2.535 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -1.833 -2.414 -0.425 0.00 0.00 +0.216 C BRANCH 24 25 ATOM 25 C LIG 1 -3.111 -3.003 0.141 0.00 0.00 +0.024 A ATOM 26 C LIG 1 -4.367 -2.614 -0.338 0.00 0.00 +0.129 A ATOM 27 F LIG 1 -4.467 -1.719 -1.332 0.00 0.00 -0.205 F ATOM 28 C LIG 1 -5.541 -3.147 0.189 0.00 0.00 +0.039 A ATOM 29 C LIG 1 -5.475 -4.084 1.218 0.00 0.00 +0.003 A ATOM 30 C LIG 1 -4.235 -4.480 1.717 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -3.059 -3.942 1.185 0.00 0.00 +0.009 A ENDBRANCH 24 25 BRANCH 24 33 ATOM 32 C LIG 1 -1.634 -3.745 -2.394 0.00 0.00 +0.195 C ATOM 33 O LIG 1 -1.833 -2.441 -1.861 0.00 0.00 -0.367 OA ENDBRANCH 24 33 ENDBRANCH 1 24 BRANCH 2 34 ATOM 34 C LIG 1 0.515 -0.566 -1.329 0.00 0.00 +0.127 C BRANCH 34 35 ATOM 35 C LIG 1 1.871 -0.520 -0.599 0.00 0.00 +0.009 C ATOM 36 C LIG 1 3.026 -0.671 -1.592 0.00 0.00 +0.005 C ATOM 37 C LIG 1 4.385 -0.463 -0.915 0.00 0.00 +0.003 C ATOM 38 C LIG 1 4.478 -1.042 0.509 0.00 0.00 -0.014 C ATOM 39 C LIG 1 4.454 0.063 1.570 0.00 0.00 +0.007 C ATOM 40 C LIG 1 3.390 -2.089 0.764 0.00 0.00 +0.003 C ATOM 41 C LIG 1 1.967 -1.579 0.516 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 7