REMARK Name = BDB038075 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.151 -1.889 -1.155 0.00 0.00 -0.297 N ATOM 2 C LIG 1 1.978 -2.660 -0.741 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.698 -1.802 -0.662 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.819 -0.517 0.069 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 2.214 -0.277 0.510 0.00 0.00 +0.103 C ATOM 6 C LIG 1 3.244 -0.520 -0.620 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.059 -1.487 -4.154 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.179 -1.925 -5.135 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 4.578 -1.970 -6.807 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.961 -2.381 -4.695 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.597 -2.404 -3.398 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.477 -1.919 -2.506 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.687 -1.451 -2.857 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.360 -1.052 -4.536 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.665 -1.581 -5.349 0.00 0.00 +0.154 HD BRANCH 14 20 ATOM 16 N LIG 1 10.695 0.075 -1.038 0.00 0.00 -0.305 N ATOM 17 C LIG 1 9.629 -0.189 -1.951 0.00 0.00 +0.052 A ATOM 18 C LIG 1 8.358 0.335 -1.685 0.00 0.00 +0.004 A ATOM 19 C LIG 1 7.276 0.057 -2.536 0.00 0.00 +0.033 A ATOM 20 C LIG 1 7.434 -0.735 -3.675 0.00 0.00 +0.033 A ATOM 21 C LIG 1 8.714 -1.217 -3.964 0.00 0.00 +0.025 A ATOM 22 C LIG 1 8.155 1.185 -0.519 0.00 0.00 +0.061 A ATOM 23 C LIG 1 9.151 1.479 0.326 0.00 0.00 +0.186 A ATOM 24 C LIG 1 9.795 -0.957 -3.111 0.00 0.00 +0.028 A ATOM 25 C LIG 1 10.526 0.897 0.082 0.00 0.00 +0.294 A ATOM 26 O LIG 1 11.454 1.147 0.854 0.00 0.00 -0.264 OA BRANCH 16 28 ATOM 27 C LIG 1 12.874 0.411 -2.166 0.00 0.00 +0.027 C ATOM 28 C LIG 1 12.030 -0.480 -1.265 0.00 0.00 +0.122 C ENDBRANCH 16 28 BRANCH 23 29 ATOM 29 O LIG 1 8.851 2.348 1.368 0.00 0.00 -0.477 OA BRANCH 29 30 ATOM 30 C LIG 1 9.709 2.343 2.497 0.00 0.00 +0.324 C BRANCH 30 31 ATOM 31 C LIG 1 9.079 3.089 3.678 0.00 0.00 +0.250 C ATOM 32 N LIG 1 9.912 3.160 4.782 0.00 0.00 -0.316 N ATOM 33 H LIG 1 10.746 2.587 4.803 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 9.456 3.755 6.013 0.00 0.00 +0.128 C ATOM 35 O LIG 1 7.959 3.594 3.658 0.00 0.00 -0.272 OA ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 14 20 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 36 ATOM 36 C LIG 1 -0.115 -0.377 1.196 0.00 0.00 +0.090 C BRANCH 36 37 ATOM 37 C LIG 1 -1.574 -0.400 0.756 0.00 0.00 +0.031 C ATOM 38 C LIG 1 -2.600 0.104 1.795 0.00 0.00 +0.090 C ATOM 39 N LIG 1 -3.360 0.764 0.701 0.00 0.00 -0.296 NA ATOM 40 C LIG 1 -2.116 0.751 -0.120 0.00 0.00 +0.090 C BRANCH 39 41 ATOM 41 C LIG 1 -4.380 -0.144 0.137 0.00 0.00 +0.091 C ATOM 42 C LIG 1 -5.650 -0.141 1.014 0.00 0.00 +0.125 C ATOM 43 N LIG 1 -6.383 -0.024 -0.222 0.00 0.00 -0.327 N ATOM 44 C LIG 1 -5.266 0.610 -0.876 0.00 0.00 +0.125 C BRANCH 43 45 ATOM 45 C LIG 1 -7.756 0.250 -0.384 0.00 0.00 +0.031 A ATOM 46 C LIG 1 -8.677 -0.106 0.614 0.00 0.00 +0.037 A ATOM 47 C LIG 1 -10.018 0.135 0.376 0.00 0.00 +0.051 A ATOM 48 C LIG 1 -11.191 -0.143 1.202 0.00 0.00 +0.255 C ATOM 49 N LIG 1 -12.284 0.233 0.473 0.00 0.00 -0.222 N ATOM 50 C LIG 1 -11.918 0.795 -0.723 0.00 0.00 +0.254 C ATOM 51 O LIG 1 -12.620 1.275 -1.591 0.00 0.00 -0.270 OA ATOM 52 O LIG 1 -11.146 -0.616 2.321 0.00 0.00 -0.270 OA ATOM 53 C LIG 1 -10.462 0.711 -0.797 0.00 0.00 +0.050 A ATOM 54 C LIG 1 -9.593 1.082 -1.800 0.00 0.00 +0.015 A ATOM 55 C LIG 1 -8.232 0.839 -1.584 0.00 0.00 +0.024 A BRANCH 49 56 ATOM 56 C LIG 1 -13.661 0.218 0.945 0.00 0.00 +0.171 C ATOM 57 C LIG 1 -13.870 1.378 1.925 0.00 0.00 +0.240 C ATOM 58 O LIG 1 -13.296 2.461 1.833 0.00 0.00 -0.273 OA ATOM 59 N LIG 1 -14.797 1.160 2.910 0.00 0.00 -0.255 N ATOM 60 H LIG 1 -15.019 1.967 3.480 0.00 0.00 +0.158 HD ATOM 61 C LIG 1 -14.900 -0.019 3.596 0.00 0.00 +0.219 C ATOM 62 O LIG 1 -15.460 -0.063 4.689 0.00 0.00 -0.275 OA ATOM 63 C LIG 1 -14.205 -1.214 2.993 0.00 0.00 +0.098 C ATOM 64 C LIG 1 -14.149 -1.134 1.474 0.00 0.00 +0.041 C ENDBRANCH 49 56 ENDBRANCH 43 45 ENDBRANCH 39 41 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 12