REMARK Name = BDB030330 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.360 -0.608 -0.957 0.00 0.00 +0.061 A ATOM 2 C LIG 1 -3.193 0.069 -0.034 0.00 0.00 +0.082 A ATOM 3 C LIG 1 -3.303 1.462 -0.178 0.00 0.00 +0.180 A ATOM 4 F LIG 1 -4.105 2.173 0.630 0.00 0.00 -0.200 F ATOM 5 C LIG 1 -2.618 2.153 -1.179 0.00 0.00 +0.164 A ATOM 6 F LIG 1 -2.731 3.488 -1.250 0.00 0.00 -0.202 F ATOM 7 C LIG 1 -1.811 1.485 -2.097 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -1.706 0.091 -1.989 0.00 0.00 +0.021 A ENDROOT BRANCH 1 12 ATOM 9 N LIG 1 -0.966 -2.594 -1.262 0.00 0.00 -0.325 N ATOM 10 H LIG 1 -0.129 -2.027 -1.401 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 -0.806 -3.577 -1.081 0.00 0.00 +0.145 HD ATOM 12 C LIG 1 -2.167 -2.083 -0.856 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -3.044 -2.807 -0.400 0.00 0.00 -0.270 OA ENDBRANCH 1 12 BRANCH 2 14 ATOM 14 N LIG 1 -3.825 -0.647 1.008 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -3.962 -1.643 0.787 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -4.170 -0.335 2.336 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -5.109 -1.143 3.001 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -5.625 -2.209 2.367 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -5.528 -0.883 4.303 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -5.005 0.217 4.972 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -5.610 0.632 6.915 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -4.073 1.042 4.343 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -3.662 0.765 3.032 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 2 14 BRANCH 7 24 ATOM 24 C LIG 1 -1.020 2.244 -3.137 0.00 0.00 +0.076 C BRANCH 24 25 ATOM 25 C LIG 1 0.452 2.244 -2.811 0.00 0.00 -0.003 A ATOM 26 C LIG 1 1.278 1.231 -3.288 0.00 0.00 +0.168 A ATOM 27 F LIG 1 0.808 0.315 -4.148 0.00 0.00 -0.202 F ATOM 28 C LIG 1 2.581 1.135 -2.808 0.00 0.00 +0.175 A ATOM 29 N LIG 1 3.124 2.005 -1.936 0.00 0.00 -0.236 NA ATOM 30 C LIG 1 2.326 3.018 -1.528 0.00 0.00 +0.113 A ATOM 31 C LIG 1 1.001 3.170 -1.918 0.00 0.00 +0.026 A BRANCH 28 32 ATOM 32 N LIG 1 3.396 0.014 -3.129 0.00 0.00 -0.187 N ATOM 33 H LIG 1 3.291 -0.225 -4.116 0.00 0.00 +0.176 HD BRANCH 32 34 ATOM 34 S LIG 1 3.008 -1.385 -2.287 0.00 0.00 +0.110 S ATOM 35 O LIG 1 1.662 -1.328 -1.762 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 3.435 -2.472 -3.134 0.00 0.00 -0.138 OA BRANCH 34 37 ATOM 37 N LIG 1 4.091 -1.332 -1.025 0.00 0.00 -0.177 NA ATOM 38 H LIG 1 5.038 -1.522 -1.350 0.00 0.00 +0.149 HD BRANCH 37 39 ATOM 39 C LIG 1 3.957 -0.311 0.018 0.00 0.00 +0.115 C BRANCH 39 40 ATOM 40 C LIG 1 4.399 -0.795 1.389 0.00 0.00 +0.056 C ATOM 41 C LIG 1 5.777 -1.444 1.562 0.00 0.00 +0.167 C ATOM 42 O LIG 1 5.202 -2.501 2.373 0.00 0.00 -0.379 OA ATOM 43 C LIG 1 3.872 -2.137 1.914 0.00 0.00 +0.167 C ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 24 25 ENDBRANCH 7 24 TORSDOF 10