REMARK Name = BDB061659 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.262 -0.042 2.123 0.00 0.00 -0.300 N ATOM 2 H LIG 1 -0.315 0.695 1.418 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 0.570 0.158 3.200 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.564 -0.569 4.191 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 -3.598 0.930 0.581 0.00 0.00 +0.169 C ATOM 6 N LIG 1 -3.332 0.526 1.977 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -4.133 0.704 2.575 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -2.621 -0.457 2.588 0.00 0.00 +0.237 C ATOM 9 O LIG 1 -3.110 -0.828 3.666 0.00 0.00 -0.274 OA ATOM 10 C LIG 1 -1.293 -1.069 2.102 0.00 0.00 +0.197 C ATOM 11 C LIG 1 -1.347 -1.812 0.772 0.00 0.00 +0.264 C ATOM 12 O LIG 1 -2.451 -2.734 0.767 0.00 0.00 -0.459 OA ATOM 13 C LIG 1 -2.736 -3.264 -0.442 0.00 0.00 +0.340 C ATOM 14 O LIG 1 -2.038 -3.169 -1.440 0.00 0.00 -0.245 OA ATOM 15 C LIG 1 -4.051 -3.958 -0.439 0.00 0.00 +0.063 A ATOM 16 C LIG 1 -5.196 -3.542 0.277 0.00 0.00 -0.024 A ATOM 17 C LIG 1 -6.385 -4.287 0.109 0.00 0.00 +0.005 A ATOM 18 C LIG 1 -6.440 -5.401 -0.729 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -5.313 -5.792 -1.439 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -5.269 -2.341 1.194 0.00 0.00 +0.105 C ATOM 21 S LIG 1 -5.840 -0.811 0.376 0.00 0.00 -0.154 S ATOM 22 C LIG 1 -4.129 -5.072 -1.299 0.00 0.00 +0.015 A ATOM 23 C LIG 1 -4.275 -0.139 -0.299 0.00 0.00 +0.101 C BRANCH 5 26 ATOM 24 C LIG 1 -1.578 2.910 -2.039 0.00 0.00 +0.131 C ATOM 25 N LIG 1 -2.713 2.370 -1.307 0.00 0.00 -0.306 N ATOM 26 C LIG 1 -2.422 1.600 -0.175 0.00 0.00 +0.236 C ATOM 27 O LIG 1 -1.253 1.426 0.181 0.00 0.00 -0.274 OA ATOM 28 C LIG 1 -3.963 3.101 -1.474 0.00 0.00 +0.131 C ENDBRANCH 5 26 ENDBRANCH 1 10 BRANCH 3 29 ATOM 29 C LIG 1 1.450 1.425 3.138 0.00 0.00 +0.162 C ATOM 30 N LIG 1 1.475 2.078 1.823 0.00 0.00 -0.289 N ATOM 31 C LIG 1 2.290 1.599 0.817 0.00 0.00 +0.234 C ATOM 32 O LIG 1 2.930 0.554 0.957 0.00 0.00 -0.274 OA ATOM 33 C LIG 1 0.817 3.373 1.859 0.00 0.00 +0.108 C ATOM 34 C LIG 1 0.020 3.355 3.153 0.00 0.00 +0.021 C ATOM 35 C LIG 1 0.890 2.502 4.072 0.00 0.00 +0.033 C BRANCH 31 36 ATOM 36 C LIG 1 2.303 2.388 -0.497 0.00 0.00 +0.213 C BRANCH 36 37 ATOM 37 N LIG 1 3.488 2.032 -1.244 0.00 0.00 -0.215 N ATOM 38 C LIG 1 3.588 0.966 -2.093 0.00 0.00 +0.251 C ATOM 39 O LIG 1 2.653 0.272 -2.475 0.00 0.00 -0.272 OA ATOM 40 C LIG 1 5.075 0.786 -2.483 0.00 0.00 +0.135 C ATOM 41 C LIG 1 5.188 0.844 -4.008 0.00 0.00 +0.047 C ATOM 42 N LIG 1 5.616 1.989 -1.875 0.00 0.00 -0.281 N ATOM 43 H LIG 1 6.599 2.141 -1.695 0.00 0.00 +0.152 HD ATOM 44 C LIG 1 4.700 2.611 -1.062 0.00 0.00 +0.310 C ATOM 45 O LIG 1 4.965 3.537 -0.312 0.00 0.00 -0.252 OA BRANCH 40 46 ATOM 46 C LIG 1 5.760 -0.442 -1.886 0.00 0.00 -0.016 A ATOM 47 C LIG 1 5.086 -1.354 -1.057 0.00 0.00 +0.006 A ATOM 48 C LIG 1 5.752 -2.448 -0.497 0.00 0.00 +0.000 A ATOM 49 C LIG 1 7.103 -2.655 -0.754 0.00 0.00 +0.000 A ATOM 50 C LIG 1 7.794 -1.765 -1.569 0.00 0.00 +0.000 A ATOM 51 C LIG 1 7.130 -0.668 -2.127 0.00 0.00 +0.006 A ENDBRANCH 40 46 ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 3 29 TORSDOF 6