REMARK Name = BDB031743 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.644 1.659 -1.849 0.00 0.00 -0.041 A ATOM 2 C LIG 1 3.242 2.015 -0.548 0.00 0.00 +0.031 A ATOM 3 C LIG 1 1.976 1.618 -0.104 0.00 0.00 +0.068 A ATOM 4 C LIG 1 1.080 0.905 -0.890 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -0.075 0.716 -0.066 0.00 0.00 +0.153 A ATOM 6 N LIG 1 0.110 1.256 1.141 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 1.467 0.564 -2.200 0.00 0.00 +0.014 A ATOM 8 N LIG 1 1.335 1.792 1.089 0.00 0.00 -0.275 N ATOM 9 H LIG 1 1.683 2.267 1.913 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 2.738 0.950 -2.656 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 6.045 -1.178 0.981 0.00 0.00 +0.120 A ATOM 12 C LIG 1 5.677 -0.498 -0.190 0.00 0.00 +0.052 A ATOM 13 C LIG 1 6.400 0.617 -0.587 0.00 0.00 -0.007 A ATOM 14 C LIG 1 6.291 1.559 -1.752 0.00 0.00 +0.081 C ATOM 15 C LIG 1 5.004 2.068 -2.368 0.00 0.00 +0.040 C ATOM 16 C LIG 1 7.452 2.508 -1.564 0.00 0.00 +0.228 C ATOM 17 N LIG 1 8.100 2.132 -0.400 0.00 0.00 -0.284 N ATOM 18 H LIG 1 8.917 2.609 -0.055 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 7.741 3.426 -2.311 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 5.881 1.083 -3.115 0.00 0.00 +0.031 C ATOM 21 C LIG 1 7.498 1.019 0.187 0.00 0.00 +0.038 A ATOM 22 C LIG 1 7.891 0.373 1.340 0.00 0.00 +0.027 A ATOM 23 C LIG 1 7.146 -0.741 1.738 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 5.540 -2.961 2.473 0.00 0.00 +0.277 C ATOM 25 O LIG 1 5.254 -2.256 1.274 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -1.165 0.051 -0.518 0.00 0.00 -0.281 N ATOM 27 H LIG 1 -1.170 -0.253 -1.484 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -2.448 -0.105 0.068 0.00 0.00 +0.148 A ATOM 29 C LIG 1 -3.373 -0.946 -0.548 0.00 0.00 +0.121 A ATOM 30 CL LIG 1 -2.970 -1.774 -2.021 0.00 0.00 -0.076 Cl ATOM 31 C LIG 1 -4.612 -1.102 0.075 0.00 0.00 +0.145 A ATOM 32 N LIG 1 -4.893 -0.475 1.232 0.00 0.00 -0.215 NA ATOM 33 C LIG 1 -3.955 0.323 1.776 0.00 0.00 +0.136 A ATOM 34 N LIG 1 -2.751 0.520 1.219 0.00 0.00 -0.215 NA BRANCH 31 35 ATOM 35 N LIG 1 -5.622 -1.917 -0.490 0.00 0.00 -0.311 N ATOM 36 C LIG 1 -6.496 -2.542 0.522 0.00 0.00 +0.129 C ATOM 37 C LIG 1 -7.564 -3.374 -0.151 0.00 0.00 +0.185 C ATOM 38 S LIG 1 -8.680 -2.285 -1.005 0.00 0.00 -0.028 S ATOM 39 O LIG 1 -9.031 -2.910 -2.267 0.00 0.00 -0.174 OA ATOM 40 O LIG 1 -9.713 -1.878 -0.072 0.00 0.00 -0.174 OA ATOM 41 C LIG 1 -7.690 -0.855 -1.367 0.00 0.00 +0.185 C ATOM 42 C LIG 1 -6.271 -1.291 -1.659 0.00 0.00 +0.129 C ENDBRANCH 31 35 BRANCH 33 43 ATOM 43 C LIG 1 -4.284 1.022 3.072 0.00 0.00 +0.057 C ATOM 44 C LIG 1 -3.841 2.444 3.319 0.00 0.00 +0.012 C ATOM 45 C LIG 1 -5.291 2.150 3.079 0.00 0.00 +0.012 C ENDBRANCH 33 43 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 6