REMARK Name = BDB038088 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.471 -2.538 0.679 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -1.070 -2.962 0.622 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.275 -2.022 -0.288 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.415 -0.544 0.137 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -1.908 -0.178 0.279 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -2.679 -1.172 1.156 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.259 -2.720 -1.587 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.907 -3.782 -2.406 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -5.874 -4.329 -3.718 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -3.710 -4.388 -2.122 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.897 -3.998 -1.121 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -3.288 -2.960 -0.365 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -4.455 -2.326 -0.577 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.499 -2.065 -1.805 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.660 -1.941 -2.800 0.00 0.00 +0.154 HD BRANCH 14 20 ATOM 16 N LIG 1 -9.495 1.616 1.313 0.00 0.00 -0.305 N ATOM 17 C LIG 1 -8.700 0.697 0.563 0.00 0.00 +0.052 A ATOM 18 C LIG 1 -8.865 0.634 -0.826 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -8.117 -0.276 -1.592 0.00 0.00 +0.033 A ATOM 20 C LIG 1 -7.175 -1.129 -1.002 0.00 0.00 +0.033 A ATOM 21 C LIG 1 -7.029 -1.067 0.384 0.00 0.00 +0.025 A ATOM 22 C LIG 1 -9.823 1.512 -1.492 0.00 0.00 +0.061 A ATOM 23 C LIG 1 -10.599 2.360 -0.796 0.00 0.00 +0.186 A ATOM 24 C LIG 1 -7.773 -0.166 1.157 0.00 0.00 +0.028 A ATOM 25 C LIG 1 -10.476 2.403 0.708 0.00 0.00 +0.294 A ATOM 26 O LIG 1 -11.244 3.125 1.348 0.00 0.00 -0.264 OA BRANCH 16 28 ATOM 27 C LIG 1 -10.257 0.676 3.477 0.00 0.00 +0.027 C ATOM 28 C LIG 1 -9.380 1.698 2.769 0.00 0.00 +0.122 C ENDBRANCH 16 28 BRANCH 23 29 ATOM 29 O LIG 1 -11.544 3.218 -1.332 0.00 0.00 -0.477 OA BRANCH 29 30 ATOM 30 C LIG 1 -11.772 3.223 -2.733 0.00 0.00 +0.324 C BRANCH 30 31 ATOM 31 C LIG 1 -12.538 2.001 -3.240 0.00 0.00 +0.250 C ATOM 32 N LIG 1 -13.538 1.577 -2.389 0.00 0.00 -0.316 N ATOM 33 H LIG 1 -13.521 1.946 -1.443 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 -14.285 0.374 -2.650 0.00 0.00 +0.128 C ATOM 35 O LIG 1 -12.288 1.475 -4.322 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 0.358 -0.206 1.435 0.00 0.00 +0.088 C BRANCH 36 37 ATOM 37 N LIG 1 1.780 -0.542 1.327 0.00 0.00 -0.301 NA ATOM 38 C LIG 1 2.517 -0.124 2.544 0.00 0.00 +0.089 C ATOM 39 C LIG 1 3.632 0.416 1.624 0.00 0.00 +0.023 C ATOM 40 C LIG 1 2.527 0.477 0.548 0.00 0.00 +0.089 C BRANCH 39 41 ATOM 41 C LIG 1 4.679 -0.675 1.299 0.00 0.00 +0.029 C ATOM 42 C LIG 1 5.762 -0.757 2.383 0.00 0.00 +0.110 C ATOM 43 N LIG 1 6.720 -0.742 1.312 0.00 0.00 -0.329 N ATOM 44 C LIG 1 5.796 -0.135 0.395 0.00 0.00 +0.110 C BRANCH 43 45 ATOM 45 C LIG 1 8.110 -0.534 1.402 0.00 0.00 +0.030 A ATOM 46 C LIG 1 8.835 -0.069 0.293 0.00 0.00 +0.037 A ATOM 47 C LIG 1 10.199 0.101 0.435 0.00 0.00 +0.051 A ATOM 48 C LIG 1 11.200 0.555 -0.528 0.00 0.00 +0.255 C ATOM 49 N LIG 1 12.400 0.567 0.129 0.00 0.00 -0.222 N ATOM 50 C LIG 1 12.275 0.094 1.408 0.00 0.00 +0.254 C ATOM 51 O LIG 1 13.139 -0.076 2.247 0.00 0.00 -0.270 OA ATOM 52 O LIG 1 10.956 0.836 -1.686 0.00 0.00 -0.270 OA ATOM 53 C LIG 1 10.856 -0.181 1.616 0.00 0.00 +0.050 A ATOM 54 C LIG 1 10.187 -0.651 2.725 0.00 0.00 +0.015 A ATOM 55 C LIG 1 8.802 -0.827 2.606 0.00 0.00 +0.024 A BRANCH 49 56 ATOM 56 C LIG 1 13.690 0.820 -0.494 0.00 0.00 +0.171 C ATOM 57 C LIG 1 14.082 -0.382 -1.360 0.00 0.00 +0.240 C ATOM 58 O LIG 1 13.639 -1.517 -1.199 0.00 0.00 -0.273 OA ATOM 59 N LIG 1 15.039 -0.136 -2.321 0.00 0.00 -0.255 N ATOM 60 H LIG 1 15.311 -0.930 -2.884 0.00 0.00 +0.158 HD ATOM 61 C LIG 1 15.569 1.074 -2.692 0.00 0.00 +0.219 C ATOM 62 O LIG 1 16.382 1.154 -3.608 0.00 0.00 -0.275 OA ATOM 63 C LIG 1 15.150 2.276 -1.879 0.00 0.00 +0.098 C ATOM 64 C LIG 1 13.746 2.103 -1.317 0.00 0.00 +0.041 C ENDBRANCH 49 56 ENDBRANCH 43 45 ENDBRANCH 39 41 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 12