REMARK Name = BDB021060 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.036 -4.374 2.503 0.00 0.00 +0.129 C ATOM 2 N LIG 1 4.850 -2.950 2.658 0.00 0.00 -0.302 N ATOM 3 H LIG 1 5.462 -2.517 3.332 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 3.571 -2.446 2.691 0.00 0.00 +0.302 C ATOM 5 N LIG 1 3.501 -1.072 2.845 0.00 0.00 -0.278 N ATOM 6 C LIG 1 2.175 -0.451 2.865 0.00 0.00 +0.164 C ATOM 7 C LIG 1 2.014 0.420 1.664 0.00 0.00 +0.064 A ATOM 8 N LIG 1 3.078 0.806 0.881 0.00 0.00 -0.328 N ATOM 9 C LIG 1 2.604 1.576 -0.143 0.00 0.00 +0.114 A ATOM 10 N LIG 1 1.302 1.732 -0.042 0.00 0.00 -0.232 NA ATOM 11 C LIG 1 4.447 0.388 1.119 0.00 0.00 +0.142 C ATOM 12 C LIG 1 0.919 1.022 1.074 0.00 0.00 +0.097 A ATOM 13 C LIG 1 4.598 -0.146 2.543 0.00 0.00 +0.131 C ATOM 14 O LIG 1 2.585 -3.169 2.591 0.00 0.00 -0.253 OA ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 -0.462 0.928 1.508 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -1.490 0.498 0.621 0.00 0.00 +0.012 A ATOM 17 C LIG 1 -2.822 0.430 1.087 0.00 0.00 -0.014 A ATOM 18 C LIG 1 -3.839 0.000 0.224 0.00 0.00 +0.032 A ATOM 19 C LIG 1 -3.533 -0.360 -1.086 0.00 0.00 +0.045 A ATOM 20 N LIG 1 -2.271 -0.309 -1.561 0.00 0.00 -0.259 NA ATOM 21 C LIG 1 -3.118 0.790 2.411 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -2.111 1.216 3.273 0.00 0.00 +0.039 A ATOM 23 C LIG 1 -1.296 0.113 -0.716 0.00 0.00 +0.120 A ATOM 24 C LIG 1 -0.800 1.284 2.819 0.00 0.00 +0.133 A ATOM 25 F LIG 1 0.139 1.711 3.678 0.00 0.00 -0.205 F BRANCH 19 26 ATOM 26 C LIG 1 -4.592 -0.832 -2.059 0.00 0.00 +0.042 C ATOM 27 C LIG 1 -5.644 0.247 -2.347 0.00 0.00 +0.038 C ATOM 28 C LIG 1 -6.707 -0.297 -3.291 0.00 0.00 +0.160 C ATOM 29 O LIG 1 -7.300 -1.478 -2.749 0.00 0.00 -0.380 OA ATOM 30 C LIG 1 -6.352 -2.534 -2.593 0.00 0.00 +0.160 C ATOM 31 C LIG 1 -5.265 -2.134 -1.605 0.00 0.00 +0.038 C ENDBRANCH 19 26 ENDBRANCH 12 15 BRANCH 9 32 ATOM 32 C LIG 1 3.447 2.205 -1.288 0.00 0.00 +0.066 C ATOM 33 C LIG 1 2.725 2.330 -2.649 0.00 0.00 +0.086 C ATOM 34 C LIG 1 3.424 3.699 -2.804 0.00 0.00 +0.250 C ATOM 35 F LIG 1 4.621 3.663 -3.437 0.00 0.00 -0.206 F ATOM 36 F LIG 1 2.701 4.676 -3.391 0.00 0.00 -0.206 F ATOM 37 C LIG 1 3.506 3.747 -1.262 0.00 0.00 +0.086 C ENDBRANCH 9 32 TORSDOF 3