REMARK Name = BDB044622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.664 0.480 -0.418 0.00 0.00 -0.299 N ATOM 2 H LIG 1 0.198 -0.194 -1.015 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.042 0.555 0.815 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -1.424 0.837 0.788 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -2.065 0.843 2.032 0.00 0.00 +0.079 A ATOM 6 C LIG 1 -3.429 1.104 2.078 0.00 0.00 +0.074 A ATOM 7 C LIG 1 -4.183 1.373 0.930 0.00 0.00 +0.123 A ATOM 8 C LIG 1 -3.550 1.380 -0.305 0.00 0.00 +0.046 A ATOM 9 N LIG 1 -1.419 0.609 3.178 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -0.106 0.373 3.090 0.00 0.00 +0.223 A ATOM 11 C LIG 1 -2.180 1.117 -0.379 0.00 0.00 +0.017 A ATOM 12 N LIG 1 0.615 0.333 1.967 0.00 0.00 -0.220 NA BRANCH 7 13 ATOM 13 O LIG 1 -5.509 1.601 1.165 0.00 0.00 -0.492 OA BRANCH 13 14 ATOM 14 C LIG 1 -6.356 1.967 0.077 0.00 0.00 +0.230 C BRANCH 14 15 ATOM 15 C LIG 1 -6.907 0.748 -0.665 0.00 0.00 +0.056 C BRANCH 15 16 ATOM 16 C LIG 1 -7.656 -0.205 0.277 0.00 0.00 +0.088 C BRANCH 16 17 ATOM 17 N LIG 1 -8.187 -1.388 -0.423 0.00 0.00 -0.298 NA ATOM 18 C LIG 1 -8.709 -2.394 0.531 0.00 0.00 +0.112 C ATOM 19 C LIG 1 -10.235 -2.341 0.703 0.00 0.00 +0.175 C ATOM 20 O LIG 1 -10.950 -2.560 -0.521 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 -10.195 -2.195 -1.684 0.00 0.00 +0.175 C ATOM 22 C LIG 1 -9.226 -1.033 -1.416 0.00 0.00 +0.112 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 1 3 BRANCH 1 26 ATOM 23 C LIG 1 4.837 0.580 -1.210 0.00 0.00 +0.035 A ATOM 24 C LIG 1 4.330 1.176 -0.058 0.00 0.00 +0.025 A ATOM 25 C LIG 1 2.956 1.136 0.220 0.00 0.00 +0.025 A ATOM 26 C LIG 1 2.061 0.479 -0.628 0.00 0.00 +0.032 A ATOM 27 C LIG 1 2.575 -0.089 -1.801 0.00 0.00 +0.025 A ATOM 28 C LIG 1 3.946 -0.053 -2.082 0.00 0.00 +0.025 A BRANCH 23 31 ATOM 29 O LIG 1 7.146 2.022 -0.005 0.00 0.00 -0.252 OA ATOM 30 C LIG 1 7.237 1.225 -0.928 0.00 0.00 +0.304 C ATOM 31 N LIG 1 6.202 0.565 -1.556 0.00 0.00 -0.269 N ATOM 32 H LIG 1 6.442 0.120 -2.428 0.00 0.00 +0.156 HD ATOM 33 N LIG 1 8.446 0.886 -1.506 0.00 0.00 -0.295 N ATOM 34 H LIG 1 8.496 -0.043 -1.892 0.00 0.00 +0.151 HD BRANCH 33 35 ATOM 35 C LIG 1 9.689 1.394 -0.964 0.00 0.00 +0.141 C BRANCH 35 36 ATOM 36 C LIG 1 10.336 0.378 -0.057 0.00 0.00 -0.030 A ATOM 37 C LIG 1 9.888 0.221 1.262 0.00 0.00 +0.005 A ATOM 38 C LIG 1 10.467 -0.734 2.099 0.00 0.00 +0.000 A ATOM 39 C LIG 1 11.497 -1.544 1.625 0.00 0.00 +0.000 A ATOM 40 C LIG 1 11.947 -1.403 0.313 0.00 0.00 +0.000 A ATOM 41 C LIG 1 11.368 -0.449 -0.526 0.00 0.00 +0.005 A ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 23 31 ENDBRANCH 1 26 TORSDOF 10