REMARK Name = BDB031133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.345 -1.179 -0.920 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -2.027 -0.928 -2.235 0.00 0.00 -0.287 N ATOM 3 C LIG 1 -0.736 -1.104 -2.895 0.00 0.00 +0.144 C ATOM 4 C LIG 1 -1.123 -1.108 -4.370 0.00 0.00 +0.063 C ATOM 5 C LIG 1 -2.277 -0.105 -4.460 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -2.892 -0.092 -3.055 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -3.298 -0.619 -0.367 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.151 0.062 -2.544 0.00 0.00 +0.128 A ATOM 9 N LIG 1 1.016 0.055 -1.475 0.00 0.00 -0.340 N ATOM 10 H LIG 1 1.140 -0.694 -0.798 0.00 0.00 +0.167 HD ATOM 11 C LIG 1 1.585 1.303 -1.367 0.00 0.00 +0.066 A ATOM 12 C LIG 1 1.054 2.008 -2.427 0.00 0.00 +0.139 A ATOM 13 N LIG 1 0.185 1.235 -3.152 0.00 0.00 -0.238 NA BRANCH 11 14 ATOM 14 C LIG 1 2.485 1.690 -0.293 0.00 0.00 +0.000 A ATOM 15 C LIG 1 2.240 2.859 0.444 0.00 0.00 +0.019 A ATOM 16 C LIG 1 3.095 3.244 1.489 0.00 0.00 -0.009 A ATOM 17 C LIG 1 4.212 2.446 1.775 0.00 0.00 +0.009 A ATOM 18 C LIG 1 4.460 1.280 1.050 0.00 0.00 +0.001 A ATOM 19 C LIG 1 3.598 0.901 0.024 0.00 0.00 +0.010 A BRANCH 16 20 ATOM 20 C LIG 1 2.822 4.443 2.289 0.00 0.00 +0.042 A ATOM 21 C LIG 1 2.776 4.614 3.669 0.00 0.00 +0.053 A ATOM 22 C LIG 1 2.962 3.569 4.712 0.00 0.00 +0.067 C ATOM 23 N LIG 1 2.522 5.911 4.095 0.00 0.00 -0.252 NA ATOM 24 C LIG 1 2.366 6.696 3.053 0.00 0.00 +0.156 A ATOM 25 S LIG 1 2.518 5.956 1.519 0.00 0.00 -0.075 S ENDBRANCH 16 20 ENDBRANCH 11 14 ENDBRANCH 3 8 BRANCH 5 26 ATOM 26 O LIG 1 -3.203 -0.554 -5.442 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -3.855 0.159 -5.566 0.00 0.00 +0.210 HD ENDBRANCH 5 26 BRANCH 1 28 ATOM 28 C LIG 1 -1.518 -2.238 -0.146 0.00 0.00 +0.164 C BRANCH 28 31 ATOM 29 C LIG 1 -0.047 -0.457 2.873 0.00 0.00 +0.109 C ATOM 30 C LIG 1 -0.063 -1.202 1.566 0.00 0.00 +0.211 C ATOM 31 N LIG 1 -1.296 -1.674 1.189 0.00 0.00 -0.304 N ATOM 32 H LIG 1 -2.117 -1.264 1.625 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 0.954 -1.383 0.898 0.00 0.00 -0.276 OA ENDBRANCH 28 31 BRANCH 28 34 ATOM 34 C LIG 1 -2.204 -3.639 -0.095 0.00 0.00 -0.011 C ATOM 35 C LIG 1 -3.574 -3.606 0.609 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -1.290 -4.622 0.670 0.00 0.00 +0.013 C ATOM 37 C LIG 1 -2.400 -4.192 -1.520 0.00 0.00 +0.013 C ENDBRANCH 28 34 ENDBRANCH 1 28 TORSDOF 7