REMARK Name = BDB038429 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.308 0.197 -0.940 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -2.975 0.620 -1.003 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -1.963 -0.295 -1.258 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.254 -1.585 -1.505 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -3.534 -2.029 -1.500 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -4.573 -1.149 -1.208 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.612 0.109 -1.232 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.476 -0.728 -1.485 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.538 -1.901 -1.806 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.684 0.090 -1.299 0.00 0.00 +0.042 A ATOM 11 C LIG 1 1.295 1.375 -0.938 0.00 0.00 -0.018 A ATOM 12 C LIG 1 2.241 2.354 -0.697 0.00 0.00 +0.006 A ATOM 13 C LIG 1 3.593 2.013 -0.834 0.00 0.00 +0.005 A ATOM 14 C LIG 1 3.989 0.708 -1.211 0.00 0.00 -0.033 A ATOM 15 C LIG 1 3.011 -0.274 -1.436 0.00 0.00 +0.018 A ATOM 16 C LIG 1 -0.192 1.451 -0.868 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 5.454 0.359 -1.334 0.00 0.00 +0.116 C BRANCH 17 18 ATOM 18 N LIG 1 5.938 -0.262 -0.106 0.00 0.00 -0.309 NA ATOM 19 H LIG 1 5.744 0.345 0.685 0.00 0.00 +0.122 HD BRANCH 18 20 ATOM 20 C LIG 1 7.375 -0.555 -0.187 0.00 0.00 +0.116 C BRANCH 20 21 ATOM 21 C LIG 1 7.901 -1.230 1.102 0.00 0.00 +0.078 C ATOM 22 C LIG 1 7.990 -0.306 2.356 0.00 0.00 +0.036 C ATOM 23 C LIG 1 9.457 -0.020 1.992 0.00 0.00 +0.006 C ATOM 24 C LIG 1 9.456 -1.317 1.165 0.00 0.00 +0.036 C BRANCH 21 25 ATOM 25 O LIG 1 7.229 -2.496 1.312 0.00 0.00 -0.387 OA ATOM 26 H LIG 1 7.527 -2.814 2.180 0.00 0.00 +0.210 HD ENDBRANCH 21 25 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 1 28 ATOM 27 C LIG 1 -5.360 1.932 0.596 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -5.394 1.133 -0.576 0.00 0.00 -0.007 A ATOM 29 C LIG 1 -6.508 1.259 -1.429 0.00 0.00 +0.010 A ATOM 30 C LIG 1 -7.549 2.147 -1.143 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -7.499 2.939 0.004 0.00 0.00 +0.052 A ATOM 32 C LIG 1 -6.405 2.833 0.867 0.00 0.00 +0.031 A BRANCH 27 35 ATOM 33 C LIG 1 -4.579 -0.405 2.552 0.00 0.00 +0.152 C ATOM 34 N LIG 1 -3.899 0.849 2.363 0.00 0.00 -0.317 N ATOM 35 C LIG 1 -4.243 1.893 1.539 0.00 0.00 +0.164 A ATOM 36 N LIG 1 -3.362 2.861 1.715 0.00 0.00 -0.129 NA ATOM 37 N LIG 1 -2.421 2.436 2.622 0.00 0.00 -0.138 NA ATOM 38 C LIG 1 -2.758 1.227 3.003 0.00 0.00 +0.225 A ENDBRANCH 27 35 BRANCH 31 39 ATOM 39 C LIG 1 -8.562 3.856 0.295 0.00 0.00 +0.099 C ATOM 40 N LIG 1 -9.430 4.589 0.531 0.00 0.00 -0.191 NA ENDBRANCH 31 39 ENDBRANCH 1 28 BRANCH 5 41 ATOM 41 C LIG 1 -3.739 -3.500 -1.802 0.00 0.00 +0.038 C ATOM 42 C LIG 1 -4.948 -4.003 -2.553 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -4.788 -4.323 -1.093 0.00 0.00 +0.010 C ENDBRANCH 5 41 TORSDOF 10