REMARK Name = BDB034103 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.387 -1.632 2.684 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -1.230 -1.301 1.511 0.00 0.00 +0.247 C ATOM 3 N LIG 1 0.021 -1.189 0.903 0.00 0.00 -0.297 N ATOM 4 C LIG 1 0.254 -0.474 -0.354 0.00 0.00 +0.111 C ATOM 5 C LIG 1 1.640 0.150 -0.399 0.00 0.00 +0.063 C ATOM 6 C LIG 1 2.736 -0.909 -0.226 0.00 0.00 +0.176 C ATOM 7 C LIG 1 2.354 -1.986 0.799 0.00 0.00 +0.063 C ATOM 8 C LIG 1 1.196 -1.554 1.691 0.00 0.00 +0.111 C ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -2.440 -1.012 0.709 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -3.356 -0.069 1.184 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -4.526 0.222 0.460 0.00 0.00 -0.002 A ATOM 12 C LIG 1 -4.752 -0.449 -0.765 0.00 0.00 +0.124 A ATOM 13 C LIG 1 -3.844 -1.417 -1.212 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -2.694 -1.705 -0.474 0.00 0.00 +0.016 A BRANCH 11 15 ATOM 15 C LIG 1 -5.518 1.269 0.961 0.00 0.00 +0.023 C ATOM 16 C LIG 1 -5.213 2.645 0.332 0.00 0.00 +0.008 C ATOM 17 C LIG 1 -5.780 3.823 1.130 0.00 0.00 +0.001 C ATOM 18 C LIG 1 -7.041 3.442 1.892 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -6.785 2.314 2.894 0.00 0.00 +0.001 C ATOM 20 C LIG 1 -5.630 1.391 2.490 0.00 0.00 +0.008 C ENDBRANCH 11 15 BRANCH 12 21 ATOM 21 O LIG 1 -5.894 -0.093 -1.433 0.00 0.00 -0.487 OA BRANCH 21 22 ATOM 22 C LIG 1 -6.152 -0.642 -2.727 0.00 0.00 +0.188 C ATOM 23 C LIG 1 -6.834 -2.017 -2.628 0.00 0.00 +0.125 C ATOM 24 N LIG 1 -8.157 -1.899 -3.266 0.00 0.00 -0.312 NA ATOM 25 H LIG 1 -8.060 -2.102 -4.262 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -8.509 -0.484 -3.112 0.00 0.00 +0.084 C ATOM 27 C LIG 1 -7.206 0.240 -3.393 0.00 0.00 +0.061 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 2 9 BRANCH 6 28 ATOM 28 O LIG 1 3.914 -0.206 0.196 0.00 0.00 -0.489 OA BRANCH 28 29 ATOM 29 C LIG 1 5.139 -0.701 -0.155 0.00 0.00 +0.125 A ATOM 30 C LIG 1 6.210 0.177 0.069 0.00 0.00 +0.069 A ATOM 31 C LIG 1 7.545 -0.161 -0.222 0.00 0.00 +0.036 A ATOM 32 C LIG 1 7.768 -1.430 -0.763 0.00 0.00 +0.061 A ATOM 33 C LIG 1 6.708 -2.309 -0.976 0.00 0.00 +0.129 A ATOM 34 F LIG 1 6.960 -3.526 -1.477 0.00 0.00 -0.205 F ATOM 35 C LIG 1 5.397 -1.962 -0.674 0.00 0.00 +0.084 A BRANCH 31 36 ATOM 36 N LIG 1 8.558 0.773 0.025 0.00 0.00 -0.327 N ATOM 37 C LIG 1 8.690 1.180 1.443 0.00 0.00 +0.120 C ATOM 38 C LIG 1 9.537 0.151 2.238 0.00 0.00 +0.100 C ATOM 39 N LIG 1 10.567 -0.579 1.459 0.00 0.00 -0.313 NA ATOM 40 H LIG 1 10.098 -1.396 1.063 0.00 0.00 +0.122 HD ATOM 41 C LIG 1 11.006 0.251 0.322 0.00 0.00 +0.100 C ATOM 42 C LIG 1 9.870 0.661 -0.653 0.00 0.00 +0.120 C ENDBRANCH 31 36 ENDBRANCH 28 29 ENDBRANCH 6 28 TORSDOF 7