REMARK Name = BDB055077 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.147 -3.436 -2.600 0.00 0.00 -0.251 OA ATOM 2 C LIG 1 1.319 -2.742 -2.019 0.00 0.00 +0.307 C ATOM 3 O LIG 1 0.746 -1.686 -2.650 0.00 0.00 -0.462 OA ATOM 4 C LIG 1 -0.547 -1.154 -2.290 0.00 0.00 +0.263 C ATOM 5 C LIG 1 -0.417 0.187 -1.548 0.00 0.00 +0.197 C ATOM 6 C LIG 1 0.005 1.290 -2.526 0.00 0.00 +0.237 C ATOM 7 O LIG 1 -0.788 1.696 -3.382 0.00 0.00 -0.274 OA ATOM 8 N LIG 1 1.232 1.886 -2.470 0.00 0.00 -0.308 N ATOM 9 H LIG 1 1.294 2.639 -3.150 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 2.297 1.890 -1.433 0.00 0.00 +0.113 C ATOM 11 C LIG 1 2.997 0.510 -1.336 0.00 0.00 +0.243 C ATOM 12 C LIG 1 4.258 0.538 -0.465 0.00 0.00 +0.338 C ATOM 13 O LIG 1 4.822 1.584 -0.153 0.00 0.00 -0.248 OA ATOM 14 O LIG 1 4.744 -0.655 -0.025 0.00 0.00 -0.458 OA ATOM 15 C LIG 1 4.162 -1.951 -0.346 0.00 0.00 +0.190 C ATOM 16 C LIG 1 3.078 -2.300 0.693 0.00 0.00 +0.046 C ATOM 17 C LIG 1 2.129 -3.441 0.289 0.00 0.00 +0.015 C ATOM 18 C LIG 1 0.944 -2.981 -0.575 0.00 0.00 +0.121 C ENDROOT BRANCH 5 19 ATOM 19 N LIG 1 -1.697 0.615 -0.983 0.00 0.00 -0.300 N ATOM 20 H LIG 1 -2.285 1.211 -1.562 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -2.223 0.004 0.130 0.00 0.00 +0.231 C ATOM 22 O LIG 1 -1.613 -0.874 0.739 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 -3.615 0.508 0.557 0.00 0.00 +0.145 C BRANCH 23 24 ATOM 24 N LIG 1 -4.390 -0.618 1.126 0.00 0.00 -0.301 NA ATOM 25 H LIG 1 -3.737 -1.284 1.550 0.00 0.00 +0.123 HD BRANCH 24 26 ATOM 26 C LIG 1 -5.271 -1.292 0.164 0.00 0.00 +0.071 C ATOM 27 C LIG 1 -4.566 -2.050 -0.990 0.00 0.00 +0.010 C ATOM 28 C LIG 1 -3.889 -3.320 -0.445 0.00 0.00 +0.020 C ATOM 29 C LIG 1 -4.951 -4.244 0.173 0.00 0.00 +0.085 C ATOM 30 N LIG 1 -6.288 -3.611 0.186 0.00 0.00 -0.301 NA ATOM 31 C LIG 1 -6.709 -3.349 -1.205 0.00 0.00 +0.085 C ATOM 32 C LIG 1 -5.668 -2.514 -1.965 0.00 0.00 +0.020 C ATOM 33 C LIG 1 -6.181 -2.319 0.911 0.00 0.00 +0.103 C ENDBRANCH 24 26 ENDBRANCH 23 24 BRANCH 23 34 ATOM 34 C LIG 1 -3.401 1.617 1.606 0.00 0.00 +0.063 C BRANCH 34 35 ATOM 35 C LIG 1 -4.530 2.620 1.639 0.00 0.00 -0.045 A ATOM 36 C LIG 1 -4.372 3.888 1.063 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -5.420 4.809 1.086 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.634 4.472 1.681 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.802 3.214 2.257 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.755 2.292 2.236 0.00 0.00 +0.004 A ENDBRANCH 34 35 ENDBRANCH 23 34 ENDBRANCH 21 23 ENDBRANCH 5 19 BRANCH 11 41 ATOM 41 O LIG 1 3.328 0.053 -2.650 0.00 0.00 -0.379 OA ATOM 42 H LIG 1 2.684 0.441 -3.271 0.00 0.00 +0.211 HD ENDBRANCH 11 41 BRANCH 10 43 ATOM 43 C LIG 1 1.789 2.436 -0.078 0.00 0.00 +0.029 C BRANCH 43 44 ATOM 44 C LIG 1 1.102 3.821 -0.145 0.00 0.00 -0.009 C ATOM 45 C LIG 1 0.392 4.103 1.196 0.00 0.00 +0.003 C ATOM 46 C LIG 1 0.067 5.582 1.356 0.00 0.00 +0.000 C ATOM 47 C LIG 1 1.333 6.438 1.381 0.00 0.00 +0.000 C ATOM 48 C LIG 1 2.516 5.793 0.659 0.00 0.00 +0.000 C ATOM 49 C LIG 1 2.066 4.961 -0.538 0.00 0.00 +0.003 C ENDBRANCH 43 44 ENDBRANCH 10 43 BRANCH 15 50 ATOM 50 C LIG 1 5.303 -3.000 -0.454 0.00 0.00 +0.129 C BRANCH 50 51 ATOM 51 N LIG 1 5.858 -3.516 0.816 0.00 0.00 -0.295 NA ATOM 52 C LIG 1 6.599 -2.501 1.600 0.00 0.00 +0.112 C ATOM 53 C LIG 1 7.958 -2.110 0.996 0.00 0.00 +0.175 C ATOM 54 O LIG 1 8.794 -3.262 0.818 0.00 0.00 -0.377 OA ATOM 55 C LIG 1 8.146 -4.238 -0.008 0.00 0.00 +0.175 C ATOM 56 C LIG 1 6.780 -4.651 0.571 0.00 0.00 +0.112 C ENDBRANCH 50 51 ENDBRANCH 15 50 TORSDOF 11