REMARK Name = BDB037936 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.674 -1.806 1.809 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -1.435 -0.623 0.977 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.310 -0.886 -0.028 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.958 -1.411 0.660 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.603 -2.658 1.483 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -0.502 -2.356 2.491 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.971 -0.901 2.955 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.977 -1.391 4.255 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -6.321 -1.239 5.318 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -3.828 -2.014 4.671 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.739 -2.157 3.893 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.787 -1.654 2.647 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.882 -1.034 2.168 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.155 -0.303 2.456 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.624 0.232 3.181 0.00 0.00 +0.154 HD BRANCH 14 21 ATOM 16 C LIG 1 -7.897 0.735 -3.885 0.00 0.00 +0.154 C ATOM 17 N LIG 1 -8.222 1.058 -2.528 0.00 0.00 -0.295 N ATOM 18 C LIG 1 -7.532 0.602 -1.399 0.00 0.00 +0.070 A ATOM 19 C LIG 1 -8.169 1.112 -0.270 0.00 0.00 +0.072 A ATOM 20 C LIG 1 -7.701 0.850 1.003 0.00 0.00 +0.051 A ATOM 21 C LIG 1 -6.560 0.035 1.150 0.00 0.00 +0.034 A ATOM 22 C LIG 1 -5.944 -0.490 -0.011 0.00 0.00 +0.025 A ATOM 23 N LIG 1 -9.279 1.862 -0.698 0.00 0.00 -0.292 N ATOM 24 C LIG 1 -6.419 -0.202 -1.300 0.00 0.00 +0.030 A ATOM 25 C LIG 1 -9.303 1.867 -2.114 0.00 0.00 +0.330 A ATOM 26 O LIG 1 -10.097 2.447 -2.836 0.00 0.00 -0.246 OA BRANCH 23 27 ATOM 27 C LIG 1 -10.172 2.616 0.153 0.00 0.00 +0.130 C BRANCH 27 28 ATOM 28 C LIG 1 -11.053 1.757 1.074 0.00 0.00 +0.056 C BRANCH 28 29 ATOM 29 C LIG 1 -12.414 1.325 0.496 0.00 0.00 +0.062 C ATOM 30 C LIG 1 -13.178 0.514 1.551 0.00 0.00 +0.041 C ATOM 31 C LIG 1 -12.294 0.509 -0.790 0.00 0.00 +0.041 C BRANCH 29 32 ATOM 32 O LIG 1 -13.175 2.506 0.232 0.00 0.00 -0.389 OA ATOM 33 H LIG 1 -13.979 2.245 -0.250 0.00 0.00 +0.210 HD ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 14 21 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 34 ATOM 34 C LIG 1 2.072 -1.753 -0.353 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 2.566 -0.596 -1.120 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 3.496 -1.025 -2.191 0.00 0.00 +0.103 C ATOM 37 C LIG 1 4.991 -1.040 -1.795 0.00 0.00 +0.120 C ATOM 38 N LIG 1 5.435 0.294 -1.352 0.00 0.00 -0.327 N ATOM 39 C LIG 1 4.375 1.204 -0.881 0.00 0.00 +0.120 C ATOM 40 C LIG 1 3.214 0.405 -0.237 0.00 0.00 +0.103 C BRANCH 38 41 ATOM 41 C LIG 1 6.778 0.618 -1.252 0.00 0.00 +0.031 A ATOM 42 C LIG 1 7.772 -0.379 -1.214 0.00 0.00 +0.037 A ATOM 43 C LIG 1 9.097 0.001 -1.090 0.00 0.00 +0.051 A ATOM 44 C LIG 1 10.306 -0.813 -0.999 0.00 0.00 +0.255 C ATOM 45 N LIG 1 11.361 0.056 -0.896 0.00 0.00 -0.222 N ATOM 46 C LIG 1 10.934 1.353 -0.868 0.00 0.00 +0.254 C ATOM 47 O LIG 1 11.585 2.370 -0.727 0.00 0.00 -0.270 OA ATOM 48 O LIG 1 10.315 -2.030 -1.027 0.00 0.00 -0.270 OA ATOM 49 C LIG 1 9.480 1.321 -1.013 0.00 0.00 +0.050 A ATOM 50 C LIG 1 8.557 2.340 -1.062 0.00 0.00 +0.015 A ATOM 51 C LIG 1 7.208 1.972 -1.185 0.00 0.00 +0.024 A BRANCH 45 52 ATOM 52 C LIG 1 12.730 -0.385 -0.662 0.00 0.00 +0.171 C ATOM 53 C LIG 1 13.065 -0.193 0.822 0.00 0.00 +0.240 C ATOM 54 O LIG 1 12.244 -0.331 1.727 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 14.370 0.116 1.098 0.00 0.00 -0.255 N ATOM 56 H LIG 1 14.598 0.149 2.083 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 15.085 1.030 0.374 0.00 0.00 +0.219 C ATOM 58 O LIG 1 16.045 1.612 0.875 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 14.568 1.359 -1.005 0.00 0.00 +0.098 C ATOM 60 C LIG 1 13.772 0.213 -1.609 0.00 0.00 +0.041 C ENDBRANCH 45 52 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 11