REMARK Name = BDB038155 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.139 0.998 0.101 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -1.987 -0.098 1.057 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.620 0.003 1.732 0.00 0.00 +0.028 C ATOM 4 C LIG 1 0.507 -0.097 0.692 0.00 0.00 -0.001 C ATOM 5 C LIG 1 1.828 0.584 1.169 0.00 0.00 +0.092 C ATOM 6 N LIG 1 2.569 -0.550 0.573 0.00 0.00 -0.301 NA ATOM 7 C LIG 1 1.362 -1.401 0.737 0.00 0.00 +0.092 C ATOM 8 C LIG 1 0.053 0.271 -0.734 0.00 0.00 +0.028 C ATOM 9 C LIG 1 -0.970 1.402 -0.681 0.00 0.00 +0.108 C ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 -4.863 2.794 1.598 0.00 0.00 +0.147 A ATOM 11 C LIG 1 -4.850 3.994 0.905 0.00 0.00 +0.099 A ATOM 12 CL LIG 1 -5.947 5.280 1.214 0.00 0.00 -0.078 Cl ATOM 13 C LIG 1 -3.894 4.103 -0.070 0.00 0.00 +0.137 A ATOM 14 N LIG 1 -2.999 3.133 -0.345 0.00 0.00 -0.221 NA ATOM 15 C LIG 1 -3.057 2.000 0.374 0.00 0.00 +0.220 A ATOM 16 N LIG 1 -3.983 1.808 1.327 0.00 0.00 -0.198 NA BRANCH 10 17 ATOM 17 N LIG 1 -5.845 2.543 2.587 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -5.946 3.354 3.192 0.00 0.00 +0.154 HD BRANCH 17 26 ATOM 19 C LIG 1 -10.060 -0.604 -0.570 0.00 0.00 +0.186 A ATOM 20 C LIG 1 -11.196 -0.474 0.415 0.00 0.00 +0.294 A ATOM 21 O LIG 1 -12.315 -0.881 0.094 0.00 0.00 -0.264 OA ATOM 22 N LIG 1 -10.921 0.102 1.664 0.00 0.00 -0.303 N ATOM 23 C LIG 1 -9.643 0.710 1.932 0.00 0.00 +0.053 A ATOM 24 C LIG 1 -8.612 0.576 0.989 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -7.351 1.160 1.203 0.00 0.00 +0.033 A ATOM 26 C LIG 1 -7.096 1.937 2.335 0.00 0.00 +0.033 A ATOM 27 C LIG 1 -8.108 2.043 3.290 0.00 0.00 +0.025 A ATOM 28 C LIG 1 -9.367 1.456 3.086 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -8.843 -0.150 -0.251 0.00 0.00 +0.061 A BRANCH 22 30 ATOM 30 C LIG 1 -12.006 0.141 2.672 0.00 0.00 +0.085 C ATOM 31 C LIG 1 -13.083 1.163 2.305 0.00 0.00 +0.030 C ATOM 32 C LIG 1 -12.611 -1.240 2.967 0.00 0.00 +0.030 C ENDBRANCH 22 30 BRANCH 19 33 ATOM 33 O LIG 1 -10.219 -1.231 -1.799 0.00 0.00 -0.477 OA BRANCH 33 34 ATOM 34 C LIG 1 -11.406 -0.871 -2.496 0.00 0.00 +0.324 C BRANCH 34 38 ATOM 35 C LIG 1 -12.389 -0.750 -6.157 0.00 0.00 +0.128 C ATOM 36 N LIG 1 -12.372 -0.664 -4.720 0.00 0.00 -0.316 N ATOM 37 H LIG 1 -13.255 -0.698 -4.226 0.00 0.00 +0.148 HD ATOM 38 C LIG 1 -11.208 -0.919 -4.012 0.00 0.00 +0.250 C ATOM 39 O LIG 1 -10.131 -1.139 -4.560 0.00 0.00 -0.272 OA ENDBRANCH 34 38 ENDBRANCH 33 34 ENDBRANCH 19 33 ENDBRANCH 17 26 ENDBRANCH 10 17 ENDBRANCH 1 15 BRANCH 6 40 ATOM 40 C LIG 1 3.661 -0.982 1.452 0.00 0.00 +0.088 C BRANCH 40 41 ATOM 41 C LIG 1 4.439 -2.165 0.834 0.00 0.00 +0.006 C ATOM 42 C LIG 1 5.575 -2.634 1.765 0.00 0.00 +0.024 C ATOM 43 C LIG 1 6.906 -1.956 1.442 0.00 0.00 +0.105 C ATOM 44 N LIG 1 7.314 -2.230 0.049 0.00 0.00 -0.330 N ATOM 45 C LIG 1 6.242 -2.586 -0.894 0.00 0.00 +0.105 C ATOM 46 C LIG 1 4.970 -1.812 -0.572 0.00 0.00 +0.024 C BRANCH 44 47 ATOM 47 C LIG 1 8.370 -1.417 -0.387 0.00 0.00 +0.030 A ATOM 48 C LIG 1 9.636 -1.568 0.211 0.00 0.00 +0.037 A ATOM 49 C LIG 1 10.674 -0.770 -0.231 0.00 0.00 +0.051 A ATOM 50 C LIG 1 12.078 -0.732 0.171 0.00 0.00 +0.255 C ATOM 51 N LIG 1 12.677 0.246 -0.581 0.00 0.00 -0.222 N ATOM 52 C LIG 1 11.790 0.821 -1.449 0.00 0.00 +0.254 C ATOM 53 O LIG 1 11.989 1.680 -2.284 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 12.569 -1.443 1.026 0.00 0.00 -0.270 OA ATOM 55 C LIG 1 10.501 0.174 -1.222 0.00 0.00 +0.050 A ATOM 56 C LIG 1 9.281 0.363 -1.835 0.00 0.00 +0.015 A ATOM 57 C LIG 1 8.218 -0.443 -1.407 0.00 0.00 +0.024 A BRANCH 51 58 ATOM 58 C LIG 1 14.112 0.500 -0.561 0.00 0.00 +0.171 C ATOM 59 C LIG 1 14.716 -0.014 -1.871 0.00 0.00 +0.240 C ATOM 60 O LIG 1 14.349 -1.053 -2.421 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 15.713 0.750 -2.416 0.00 0.00 -0.255 N ATOM 62 H LIG 1 16.128 0.361 -3.254 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 15.693 2.119 -2.430 0.00 0.00 +0.219 C ATOM 64 O LIG 1 16.314 2.748 -3.284 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 14.800 2.804 -1.425 0.00 0.00 +0.098 C ATOM 66 C LIG 1 14.513 1.934 -0.214 0.00 0.00 +0.041 C ENDBRANCH 51 58 ENDBRANCH 44 47 ENDBRANCH 40 41 ENDBRANCH 6 40 TORSDOF 11