REMARK Name = BDB038074 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.977 1.934 0.299 0.00 0.00 -0.313 N ATOM 2 C LIG 1 -1.612 1.093 -0.863 0.00 0.00 +0.122 C ATOM 3 C LIG 1 -0.245 0.396 -0.649 0.00 0.00 +0.104 C ATOM 4 N LIG 1 0.899 1.307 -0.401 0.00 0.00 -0.294 NA ATOM 5 C LIG 1 0.433 2.609 0.133 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -0.814 2.479 1.032 0.00 0.00 +0.122 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.204 3.551 -0.513 0.00 0.00 +0.055 A ATOM 8 C LIG 1 -4.749 4.837 -0.813 0.00 0.00 +0.080 A ATOM 9 CL LIG 1 -5.835 6.101 -1.257 0.00 0.00 -0.080 Cl ATOM 10 C LIG 1 -3.387 5.086 -0.766 0.00 0.00 +0.134 A ATOM 11 N LIG 1 -2.458 4.164 -0.418 0.00 0.00 -0.239 NA ATOM 12 C LIG 1 -2.894 2.927 -0.099 0.00 0.00 +0.123 A ATOM 13 C LIG 1 -4.249 2.594 -0.145 0.00 0.00 +0.068 A BRANCH 7 14 ATOM 14 N LIG 1 -6.593 3.264 -0.446 0.00 0.00 -0.313 N ATOM 15 H LIG 1 -7.142 4.020 -0.860 0.00 0.00 +0.152 HD BRANCH 14 20 ATOM 16 N LIG 1 -9.409 -1.569 -1.369 0.00 0.00 -0.305 N ATOM 17 C LIG 1 -8.660 -0.370 -1.161 0.00 0.00 +0.052 A ATOM 18 C LIG 1 -9.034 0.486 -0.118 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -8.333 1.682 0.105 0.00 0.00 +0.033 A ATOM 20 C LIG 1 -7.223 2.023 -0.671 0.00 0.00 +0.032 A ATOM 21 C LIG 1 -6.861 1.179 -1.720 0.00 0.00 +0.025 A ATOM 22 C LIG 1 -10.151 0.140 0.755 0.00 0.00 +0.061 A ATOM 23 C LIG 1 -10.837 -1.003 0.597 0.00 0.00 +0.186 A ATOM 24 C LIG 1 -7.566 -0.008 -1.960 0.00 0.00 +0.028 A ATOM 25 C LIG 1 -10.451 -1.943 -0.520 0.00 0.00 +0.294 A ATOM 26 O LIG 1 -11.062 -3.008 -0.641 0.00 0.00 -0.264 OA BRANCH 16 28 ATOM 27 C LIG 1 -7.991 -3.485 -2.051 0.00 0.00 +0.027 C ATOM 28 C LIG 1 -9.071 -2.490 -2.453 0.00 0.00 +0.122 C ENDBRANCH 16 28 BRANCH 23 29 ATOM 29 O LIG 1 -11.891 -1.428 1.385 0.00 0.00 -0.477 OA BRANCH 29 30 ATOM 30 C LIG 1 -12.155 -0.769 2.612 0.00 0.00 +0.324 C BRANCH 30 31 ATOM 31 C LIG 1 -11.086 -0.954 3.693 0.00 0.00 +0.250 C ATOM 32 N LIG 1 -10.781 -2.219 4.113 0.00 0.00 -0.316 N ATOM 33 H LIG 1 -10.014 -2.253 4.775 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 -11.220 -3.454 3.507 0.00 0.00 +0.128 C ATOM 35 O LIG 1 -10.513 0.008 4.211 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 1.969 1.354 -1.438 0.00 0.00 +0.019 C ATOM 37 C LIG 1 1.361 1.708 -2.826 0.00 0.00 +0.028 C ATOM 38 C LIG 1 2.983 2.484 -1.133 0.00 0.00 +0.028 C BRANCH 36 39 ATOM 39 C LIG 1 2.679 -0.072 -1.547 0.00 0.00 +0.012 C ATOM 40 C LIG 1 4.011 -0.115 -2.333 0.00 0.00 +0.024 C ATOM 41 C LIG 1 5.274 0.201 -1.518 0.00 0.00 +0.105 C ATOM 42 N LIG 1 5.307 -0.554 -0.252 0.00 0.00 -0.330 N ATOM 43 C LIG 1 4.096 -0.417 0.569 0.00 0.00 +0.105 C ATOM 44 C LIG 1 2.878 -0.851 -0.229 0.00 0.00 +0.024 C BRANCH 42 45 ATOM 45 C LIG 1 6.546 -0.472 0.417 0.00 0.00 +0.030 A ATOM 46 C LIG 1 7.705 -0.961 -0.216 0.00 0.00 +0.037 A ATOM 47 C LIG 1 8.911 -0.893 0.459 0.00 0.00 +0.051 A ATOM 48 C LIG 1 10.249 -1.320 0.058 0.00 0.00 +0.255 C ATOM 49 N LIG 1 11.086 -1.030 1.100 0.00 0.00 -0.222 N ATOM 50 C LIG 1 10.406 -0.459 2.141 0.00 0.00 +0.254 C ATOM 51 O LIG 1 10.822 -0.110 3.229 0.00 0.00 -0.270 OA ATOM 52 O LIG 1 10.520 -1.814 -1.019 0.00 0.00 -0.270 OA ATOM 53 C LIG 1 9.009 -0.366 1.728 0.00 0.00 +0.050 A ATOM 54 C LIG 1 7.909 0.119 2.397 0.00 0.00 +0.015 A ATOM 55 C LIG 1 6.678 0.057 1.730 0.00 0.00 +0.024 A BRANCH 49 56 ATOM 56 C LIG 1 12.520 -1.279 1.127 0.00 0.00 +0.171 C ATOM 57 C LIG 1 13.189 -0.514 -0.014 0.00 0.00 +0.240 C ATOM 58 O LIG 1 13.025 0.692 -0.193 0.00 0.00 -0.273 OA ATOM 59 N LIG 1 13.962 -1.248 -0.879 0.00 0.00 -0.255 N ATOM 60 H LIG 1 14.370 -0.719 -1.638 0.00 0.00 +0.158 HD ATOM 61 C LIG 1 13.845 -2.590 -1.136 0.00 0.00 +0.219 C ATOM 62 O LIG 1 14.334 -3.076 -2.154 0.00 0.00 -0.275 OA ATOM 63 C LIG 1 13.040 -3.414 -0.162 0.00 0.00 +0.098 C ATOM 64 C LIG 1 12.921 -2.750 1.198 0.00 0.00 +0.041 C ENDBRANCH 49 56 ENDBRANCH 42 45 ENDBRANCH 36 39 ENDBRANCH 4 36 TORSDOF 11