REMARK Name = BDB011262 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.179 0.827 0.125 0.00 0.00 +0.054 A ATOM 2 N LIG 1 -1.205 -0.009 -0.428 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.001 0.402 0.067 0.00 0.00 +0.057 A ATOM 4 C LIG 1 1.416 -0.024 -0.048 0.00 0.00 +0.154 C ATOM 5 N LIG 1 2.040 1.007 0.835 0.00 0.00 -0.282 N ATOM 6 C LIG 1 1.104 1.931 1.352 0.00 0.00 +0.249 C ATOM 7 O LIG 1 1.322 2.928 2.020 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.172 1.489 0.871 0.00 0.00 +0.060 A ATOM 9 C LIG 1 -1.532 1.778 0.919 0.00 0.00 +0.041 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 1.650 -1.443 0.434 0.00 0.00 -0.021 A ATOM 11 C LIG 1 2.110 -2.422 -0.464 0.00 0.00 +0.007 A ATOM 12 C LIG 1 2.314 -3.738 -0.041 0.00 0.00 +0.020 A ATOM 13 C LIG 1 2.058 -4.088 1.283 0.00 0.00 +0.041 A ATOM 14 CL LIG 1 2.308 -5.710 1.800 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 1.600 -3.135 2.188 0.00 0.00 +0.020 A ATOM 16 C LIG 1 1.396 -1.820 1.765 0.00 0.00 +0.007 A ENDBRANCH 4 10 BRANCH 1 18 ATOM 17 C LIG 1 -4.434 -0.131 0.684 0.00 0.00 +0.129 A ATOM 18 C LIG 1 -3.625 0.724 -0.093 0.00 0.00 +0.041 A ATOM 19 C LIG 1 -4.213 1.559 -1.057 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -5.591 1.518 -1.282 0.00 0.00 +0.060 A ATOM 21 C LIG 1 -6.387 0.650 -0.528 0.00 0.00 +0.018 A ATOM 22 C LIG 1 -5.813 -0.168 0.450 0.00 0.00 +0.047 A BRANCH 17 24 ATOM 23 C LIG 1 -4.591 -1.643 2.528 0.00 0.00 +0.277 C ATOM 24 O LIG 1 -3.790 -0.887 1.631 0.00 0.00 -0.494 OA ENDBRANCH 17 24 BRANCH 20 25 ATOM 25 C LIG 1 -6.249 2.370 -2.301 0.00 0.00 +0.337 C ATOM 26 O LIG 1 -7.442 2.399 -2.540 0.00 0.00 -0.245 OA BRANCH 25 27 ATOM 27 O LIG 1 -5.381 3.142 -2.978 0.00 0.00 -0.477 OA ATOM 28 H LIG 1 -5.947 3.648 -3.598 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 20 25 ENDBRANCH 1 18 BRANCH 5 29 ATOM 29 C LIG 1 3.457 1.372 0.789 0.00 0.00 +0.078 C ATOM 30 C LIG 1 3.760 2.271 -0.423 0.00 0.00 +0.025 C ATOM 31 C LIG 1 5.221 2.712 -0.443 0.00 0.00 +0.033 C ATOM 32 C LIG 1 6.176 1.522 -0.376 0.00 0.00 +0.115 C ATOM 33 C LIG 1 5.873 0.631 0.827 0.00 0.00 +0.033 C ATOM 34 C LIG 1 4.416 0.176 0.830 0.00 0.00 +0.025 C BRANCH 32 35 ATOM 35 O LIG 1 7.507 2.015 -0.285 0.00 0.00 -0.392 OA ATOM 36 H LIG 1 8.105 1.250 -0.223 0.00 0.00 +0.210 HD ENDBRANCH 32 35 ENDBRANCH 5 29 BRANCH 2 37 ATOM 37 C LIG 1 -1.368 -1.113 -1.373 0.00 0.00 +0.081 C ATOM 38 C LIG 1 -2.120 -0.739 -2.650 0.00 0.00 +0.030 C ATOM 39 C LIG 1 -1.939 -2.373 -0.726 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 8