REMARK Name = BDB020422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.396 0.503 0.411 0.00 0.00 +0.150 A ATOM 2 C LIG 1 1.050 0.146 0.265 0.00 0.00 +0.034 A ATOM 3 C LIG 1 0.177 -0.969 -0.095 0.00 0.00 +0.150 C ATOM 4 N LIG 1 -1.174 -0.351 0.065 0.00 0.00 -0.270 N ATOM 5 C LIG 1 -1.142 1.104 0.495 0.00 0.00 +0.075 C ATOM 6 C LIG 1 -1.790 1.332 1.862 0.00 0.00 +0.038 C ATOM 7 C LIG 1 -1.691 2.050 -0.579 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -2.246 -1.194 -0.098 0.00 0.00 +0.304 C ATOM 9 N LIG 1 -3.477 -0.650 0.105 0.00 0.00 -0.291 N ATOM 10 H LIG 1 -3.593 0.303 -0.186 0.00 0.00 +0.151 HD ATOM 11 O LIG 1 -2.101 -2.381 -0.384 0.00 0.00 -0.253 OA ATOM 12 C LIG 1 0.327 1.251 0.585 0.00 0.00 +0.066 A ATOM 13 N LIG 1 1.204 2.220 0.908 0.00 0.00 -0.277 N ATOM 14 H LIG 1 1.040 3.177 1.202 0.00 0.00 +0.189 HD ATOM 15 N LIG 1 2.479 1.788 0.802 0.00 0.00 -0.158 NA ENDROOT BRANCH 1 16 ATOM 16 N LIG 1 3.399 -0.376 0.173 0.00 0.00 -0.298 N ATOM 17 H LIG 1 3.131 -1.313 -0.099 0.00 0.00 +0.154 HD BRANCH 16 21 ATOM 18 C LIG 1 7.641 -0.093 0.363 0.00 0.00 +0.034 A ATOM 19 C LIG 1 7.001 -1.284 0.010 0.00 0.00 +0.025 A ATOM 20 C LIG 1 5.603 -1.355 -0.046 0.00 0.00 +0.025 A ATOM 21 C LIG 1 4.803 -0.240 0.247 0.00 0.00 +0.033 A ATOM 22 C LIG 1 5.456 0.944 0.597 0.00 0.00 +0.025 A ATOM 23 C LIG 1 6.857 1.020 0.654 0.00 0.00 +0.025 A BRANCH 18 25 ATOM 24 C LIG 1 9.884 0.934 0.756 0.00 0.00 +0.241 C ATOM 25 N LIG 1 9.051 -0.099 0.393 0.00 0.00 -0.282 N ATOM 26 H LIG 1 9.490 -0.979 0.163 0.00 0.00 +0.155 HD ATOM 27 O LIG 1 9.571 2.037 1.186 0.00 0.00 -0.271 OA BRANCH 24 29 ATOM 28 C LIG 1 11.888 -0.186 -0.270 0.00 0.00 +0.013 C ATOM 29 C LIG 1 11.335 0.603 0.661 0.00 0.00 +0.060 C ENDBRANCH 24 29 ENDBRANCH 18 25 ENDBRANCH 16 21 ENDBRANCH 1 16 BRANCH 9 30 ATOM 30 C LIG 1 -4.685 -1.440 -0.081 0.00 0.00 +0.119 C BRANCH 30 31 ATOM 31 C LIG 1 -5.811 -0.845 0.756 0.00 0.00 -0.026 A ATOM 32 C LIG 1 -6.386 0.401 0.459 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -7.407 0.926 1.254 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -7.864 0.218 2.362 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.297 -1.013 2.680 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.276 -1.540 1.886 0.00 0.00 +0.005 A ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 C LIG 1 -5.060 -1.640 -1.587 0.00 0.00 +0.111 C BRANCH 37 38 ATOM 38 N LIG 1 -5.052 -0.398 -2.410 0.00 0.00 -0.306 NA ATOM 39 C LIG 1 -3.830 -0.306 -3.216 0.00 0.00 +0.104 C ATOM 40 C LIG 1 -6.216 -0.378 -3.302 0.00 0.00 +0.104 C ENDBRANCH 37 38 ENDBRANCH 30 37 ENDBRANCH 9 30 TORSDOF 8