REMARK Name = BDB003418 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.129 -1.045 0.259 0.00 0.00 +0.113 C ENDROOT BRANCH 1 5 ATOM 2 N LIG 1 3.809 -0.567 0.541 0.00 0.00 -0.255 N ATOM 3 C LIG 1 2.518 -1.036 0.842 0.00 0.00 +0.309 C ATOM 4 O LIG 1 2.263 -1.857 1.724 0.00 0.00 -0.252 OA ATOM 5 N LIG 1 1.477 -0.505 0.079 0.00 0.00 -0.285 N ATOM 6 C LIG 1 1.726 0.352 -1.059 0.00 0.00 +0.111 C ATOM 7 C LIG 1 2.755 1.375 -0.671 0.00 0.00 +0.038 C ATOM 8 C LIG 1 4.016 0.643 -0.267 0.00 0.00 +0.117 C BRANCH 2 11 ATOM 9 C LIG 1 7.449 -1.346 1.336 0.00 0.00 -0.013 A ATOM 10 C LIG 1 6.275 -0.676 0.929 0.00 0.00 +0.032 A ATOM 11 C LIG 1 5.000 -1.273 0.988 0.00 0.00 +0.038 A ATOM 12 C LIG 1 4.949 -2.596 1.452 0.00 0.00 +0.023 A ATOM 13 C LIG 1 6.100 -3.280 1.861 0.00 0.00 +0.002 A ATOM 14 C LIG 1 7.341 -2.658 1.807 0.00 0.00 +0.009 A BRANCH 9 20 ATOM 15 C LIG 1 11.680 0.774 -0.799 0.00 0.00 -0.020 A ATOM 16 C LIG 1 10.684 0.290 0.126 0.00 0.00 +0.041 A ATOM 17 C LIG 1 11.173 0.566 1.402 0.00 0.00 +0.140 A ATOM 18 N LIG 1 10.599 0.297 2.587 0.00 0.00 -0.237 NA ATOM 19 C LIG 1 9.400 -0.320 2.472 0.00 0.00 +0.123 A ATOM 20 C LIG 1 8.755 -0.675 1.288 0.00 0.00 +0.019 A ATOM 21 N LIG 1 12.386 1.179 1.282 0.00 0.00 -0.346 N ATOM 22 H LIG 1 12.943 1.475 2.070 0.00 0.00 +0.167 HD ATOM 23 C LIG 1 9.427 -0.354 0.098 0.00 0.00 +0.061 A ATOM 24 CL LIG 1 8.793 -0.729 -1.452 0.00 0.00 -0.082 Cl ATOM 25 C LIG 1 12.707 1.313 -0.039 0.00 0.00 +0.088 A BRANCH 15 27 ATOM 26 C LIG 1 12.204 -0.584 -2.844 0.00 0.00 +0.009 C ATOM 27 C LIG 1 11.674 0.733 -2.296 0.00 0.00 +0.034 C ENDBRANCH 15 27 ENDBRANCH 9 20 ENDBRANCH 2 11 ENDBRANCH 1 5 BRANCH 1 28 ATOM 28 C LIG 1 -0.602 -0.428 1.470 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -0.934 1.061 1.283 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -2.034 1.291 0.247 0.00 0.00 +0.105 C ATOM 31 N LIG 1 -3.228 0.510 0.599 0.00 0.00 -0.330 N ATOM 32 C LIG 1 -2.995 -0.941 0.746 0.00 0.00 +0.105 C ATOM 33 C LIG 1 -1.899 -1.191 1.782 0.00 0.00 +0.024 C BRANCH 31 34 ATOM 34 C LIG 1 -4.438 0.829 -0.041 0.00 0.00 +0.030 A ATOM 35 C LIG 1 -5.650 0.425 0.551 0.00 0.00 +0.037 A ATOM 36 C LIG 1 -6.838 0.760 -0.071 0.00 0.00 +0.051 A ATOM 37 C LIG 1 -8.219 0.472 0.309 0.00 0.00 +0.255 C ATOM 38 N LIG 1 -9.017 1.072 -0.628 0.00 0.00 -0.222 N ATOM 39 C LIG 1 -8.271 1.653 -1.619 0.00 0.00 +0.254 C ATOM 40 O LIG 1 -8.648 2.219 -2.627 0.00 0.00 -0.270 OA ATOM 41 O LIG 1 -8.537 -0.197 1.274 0.00 0.00 -0.270 OA ATOM 42 C LIG 1 -6.870 1.478 -1.247 0.00 0.00 +0.050 A ATOM 43 C LIG 1 -5.716 1.901 -1.867 0.00 0.00 +0.015 A ATOM 44 C LIG 1 -4.500 1.574 -1.249 0.00 0.00 +0.024 A BRANCH 38 45 ATOM 45 C LIG 1 -10.461 0.913 -0.722 0.00 0.00 +0.171 C ATOM 46 C LIG 1 -10.789 -0.480 -1.274 0.00 0.00 +0.243 C ATOM 47 O LIG 1 -9.954 -1.150 -1.885 0.00 0.00 -0.273 OA ATOM 48 N LIG 1 -12.111 -0.907 -1.088 0.00 0.00 -0.244 N ATOM 49 C LIG 1 -12.464 -2.197 -1.653 0.00 0.00 +0.141 C ATOM 50 C LIG 1 -13.057 -0.294 -0.266 0.00 0.00 +0.222 C ATOM 51 O LIG 1 -14.170 -0.771 -0.043 0.00 0.00 -0.275 OA ATOM 52 C LIG 1 -12.683 1.048 0.320 0.00 0.00 +0.099 C ATOM 53 C LIG 1 -11.195 1.146 0.588 0.00 0.00 +0.041 C ENDBRANCH 38 45 ENDBRANCH 31 34 ENDBRANCH 1 28 TORSDOF 7