REMARK Name = BDB011993 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.122 1.643 -0.100 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -1.354 1.575 0.283 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -2.118 2.360 -0.307 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.867 0.603 1.152 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -1.149 -0.283 2.078 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.213 -0.685 2.011 0.00 0.00 +0.058 A ATOM 7 C LIG 1 0.692 -1.702 2.877 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -0.107 -2.288 3.849 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -1.399 -1.839 4.002 0.00 0.00 +0.002 A ATOM 10 N LIG 1 1.205 -0.044 1.210 0.00 0.00 -0.267 N ATOM 11 C LIG 1 2.213 -0.777 0.554 0.00 0.00 +0.224 C ATOM 12 O LIG 1 2.224 -2.009 0.507 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -1.892 -0.853 3.142 0.00 0.00 +0.025 A ATOM 14 C LIG 1 1.035 1.395 1.069 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 0.476 4.108 -0.140 0.00 0.00 +0.230 C ATOM 16 N LIG 1 0.396 2.899 -0.811 0.00 0.00 -0.301 N ATOM 17 H LIG 1 -0.093 3.022 -1.699 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 0.684 4.192 1.066 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 0.326 5.326 -1.087 0.00 0.00 +0.137 C ATOM 20 C LIG 1 -0.122 6.552 -0.295 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 -0.653 5.923 -3.251 0.00 0.00 +0.101 C ATOM 22 N LIG 1 -0.623 4.951 -2.169 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 -1.560 4.863 -1.764 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 4 24 ATOM 24 C LIG 1 -3.363 0.518 1.122 0.00 0.00 +0.153 C BRANCH 24 25 ATOM 25 C LIG 1 -3.962 -0.860 0.808 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -3.598 -1.598 -0.366 0.00 0.00 -0.010 A ATOM 27 C LIG 1 -4.111 -2.910 -0.537 0.00 0.00 -0.016 A ATOM 28 C LIG 1 -3.746 -3.686 -1.650 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -2.897 -3.172 -2.624 0.00 0.00 +0.018 A ATOM 30 C LIG 1 -2.415 -1.878 -2.512 0.00 0.00 +0.016 A ATOM 31 BR LIG 1 -2.424 -4.226 -4.119 0.00 0.00 -0.050 Br ATOM 32 C LIG 1 -5.005 -3.438 0.399 0.00 0.00 +0.012 A ATOM 33 C LIG 1 -5.429 -2.683 1.489 0.00 0.00 +0.046 A ATOM 34 C LIG 1 -2.771 -1.105 -1.402 0.00 0.00 +0.010 A ATOM 35 C LIG 1 -4.931 -1.398 1.694 0.00 0.00 +0.125 A BRANCH 35 36 ATOM 36 O LIG 1 -5.324 -0.588 2.730 0.00 0.00 -0.495 OA ATOM 37 C LIG 1 -6.300 -1.089 3.635 0.00 0.00 +0.277 C ENDBRANCH 35 36 ENDBRANCH 24 25 ENDBRANCH 4 24 BRANCH 11 38 ATOM 38 C LIG 1 3.302 0.043 -0.144 0.00 0.00 +0.131 C BRANCH 38 39 ATOM 39 C LIG 1 4.376 -0.782 -0.822 0.00 0.00 -0.039 A ATOM 40 C LIG 1 5.657 -0.877 -0.265 0.00 0.00 +0.005 A ATOM 41 C LIG 1 6.646 -1.640 -0.893 0.00 0.00 +0.011 A ATOM 42 C LIG 1 6.368 -2.325 -2.082 0.00 0.00 +0.017 A ATOM 43 C LIG 1 5.089 -2.234 -2.640 0.00 0.00 +0.011 A ATOM 44 C LIG 1 4.101 -1.467 -2.014 0.00 0.00 +0.005 A BRANCH 42 45 ATOM 45 C LIG 1 7.457 -3.131 -2.710 0.00 0.00 +0.160 C ATOM 46 O LIG 1 8.592 -3.103 -2.238 0.00 0.00 -0.292 OA ATOM 47 C LIG 1 7.139 -3.963 -3.924 0.00 0.00 +0.091 C ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 11 38 TORSDOF 9