REMARK Name = BDB038186 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.828 -0.734 2.414 0.00 0.00 -0.300 N ATOM 2 C LIG 1 0.413 -0.585 2.736 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.418 -1.617 1.979 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.225 -1.499 0.456 0.00 0.00 +0.006 C ATOM 5 C LIG 1 1.268 -1.263 0.102 0.00 0.00 +0.024 C ATOM 6 C LIG 1 2.210 -1.550 1.270 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.785 1.240 2.930 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.365 2.131 3.909 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.384 3.339 4.590 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.068 1.997 4.332 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.223 1.069 3.849 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.684 0.234 2.902 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.943 0.305 2.436 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.109 1.363 2.429 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.741 1.627 3.178 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 11.044 -0.180 -0.817 0.00 0.00 +0.186 A ATOM 17 C LIG 1 10.345 -0.924 -1.929 0.00 0.00 +0.294 A ATOM 18 O LIG 1 11.040 -1.509 -2.763 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.943 -0.911 -1.969 0.00 0.00 -0.303 N ATOM 20 C LIG 1 8.181 -0.367 -0.878 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.859 0.245 0.184 0.00 0.00 +0.004 A ATOM 22 C LIG 1 8.152 0.795 1.271 0.00 0.00 +0.033 A ATOM 23 C LIG 1 6.756 0.736 1.350 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.087 0.141 0.283 0.00 0.00 +0.025 A ATOM 25 C LIG 1 6.783 -0.413 -0.804 0.00 0.00 +0.028 A ATOM 26 C LIG 1 10.314 0.350 0.173 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 8.273 -1.546 -3.125 0.00 0.00 +0.085 C ATOM 28 C LIG 1 8.731 -0.975 -4.477 0.00 0.00 +0.030 C ATOM 29 C LIG 1 8.399 -3.070 -3.095 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 12.421 -0.118 -0.928 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 13.194 0.528 0.064 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 14.310 4.056 0.947 0.00 0.00 +0.128 C ATOM 33 N LIG 1 14.144 2.624 0.894 0.00 0.00 -0.316 N ATOM 34 H LIG 1 14.930 2.047 1.167 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 13.171 2.066 0.078 0.00 0.00 +0.250 C ATOM 36 O LIG 1 12.358 2.746 -0.541 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 -1.076 -0.395 -0.226 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 -2.536 -0.445 -0.126 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 -3.142 -1.761 -0.255 0.00 0.00 +0.085 C ATOM 40 C LIG 1 -4.644 -1.675 -0.567 0.00 0.00 +0.025 C ATOM 41 C LIG 1 -5.274 -0.398 0.019 0.00 0.00 +0.004 C ATOM 42 C LIG 1 -6.815 -0.435 0.127 0.00 0.00 +0.113 C ATOM 43 N LIG 1 -6.867 0.254 -1.127 0.00 0.00 -0.328 N ATOM 44 C LIG 1 -5.513 0.730 -1.011 0.00 0.00 +0.113 C ATOM 45 C LIG 1 -4.548 0.040 1.287 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -3.092 0.380 0.951 0.00 0.00 +0.085 C BRANCH 43 47 ATOM 47 C LIG 1 -7.939 0.903 -1.768 0.00 0.00 +0.043 A ATOM 48 C LIG 1 -9.293 0.743 -1.476 0.00 0.00 +0.070 A ATOM 49 C LIG 1 -10.037 -0.062 -0.486 0.00 0.00 +0.256 C ATOM 50 N LIG 1 -11.370 0.220 -0.644 0.00 0.00 -0.222 N ATOM 51 C LIG 1 -11.582 1.071 -1.683 0.00 0.00 +0.255 C ATOM 52 O LIG 1 -12.633 1.473 -2.145 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 -9.572 -0.828 0.338 0.00 0.00 -0.269 OA ATOM 54 C LIG 1 -10.267 1.431 -2.200 0.00 0.00 +0.051 A ATOM 55 C LIG 1 -9.981 2.295 -3.242 0.00 0.00 +0.014 A ATOM 56 C LIG 1 -8.643 2.470 -3.562 0.00 0.00 +0.003 A ATOM 57 C LIG 1 -7.647 1.784 -2.840 0.00 0.00 +0.024 A BRANCH 50 58 ATOM 58 C LIG 1 -12.415 -0.497 0.073 0.00 0.00 +0.171 C ATOM 59 C LIG 1 -12.975 -1.613 -0.817 0.00 0.00 +0.240 C ATOM 60 O LIG 1 -12.373 -2.098 -1.773 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 -14.202 -2.111 -0.438 0.00 0.00 -0.255 N ATOM 62 H LIG 1 -14.567 -2.861 -1.008 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 -15.053 -1.617 0.520 0.00 0.00 +0.219 C ATOM 64 O LIG 1 -16.152 -2.127 0.714 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 -14.538 -0.469 1.359 0.00 0.00 +0.098 C ATOM 66 C LIG 1 -13.553 0.388 0.577 0.00 0.00 +0.041 C ENDBRANCH 50 58 ENDBRANCH 43 47 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11