REMARK Name = BDB004829 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.872 -1.435 1.483 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.539 -1.906 1.127 0.00 0.00 -0.025 A ATOM 3 C LIG 1 1.339 -1.236 0.181 0.00 0.00 +0.028 A ATOM 4 C LIG 1 2.641 -1.666 -0.115 0.00 0.00 +0.034 A ATOM 5 C LIG 1 3.142 -2.791 0.537 0.00 0.00 +0.023 A ATOM 6 C LIG 1 2.364 -3.467 1.480 0.00 0.00 +0.002 A ATOM 7 C LIG 1 1.075 -3.027 1.777 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 3.363 -0.920 -1.071 0.00 0.00 -0.281 N ATOM 9 H LIG 1 2.882 -0.117 -1.453 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 4.681 -1.101 -1.452 0.00 0.00 +0.248 C ATOM 11 O LIG 1 5.479 -1.907 -0.991 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 5.160 -0.166 -2.510 0.00 0.00 +0.037 A ATOM 13 C LIG 1 4.333 0.244 -3.565 0.00 0.00 +0.014 A ATOM 14 C LIG 1 4.824 1.122 -4.536 0.00 0.00 +0.016 A ATOM 15 C LIG 1 6.139 1.579 -4.457 0.00 0.00 +0.018 A ATOM 16 BR LIG 1 6.798 2.766 -5.773 0.00 0.00 -0.050 Br ATOM 17 C LIG 1 6.974 1.163 -3.422 0.00 0.00 +0.016 A ATOM 18 C LIG 1 6.486 0.285 -2.451 0.00 0.00 +0.014 A ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 N LIG 1 -1.545 -0.958 0.264 0.00 0.00 -0.322 N ATOM 20 H LIG 1 -1.331 -1.584 -0.511 0.00 0.00 +0.148 HD BRANCH 19 24 ATOM 21 C LIG 1 -5.750 0.186 -1.857 0.00 0.00 +0.063 A ATOM 22 C LIG 1 -5.046 -0.294 -0.732 0.00 0.00 +0.088 A ATOM 23 C LIG 1 -3.641 -0.355 -0.821 0.00 0.00 +0.041 A ATOM 24 C LIG 1 -2.955 -0.852 0.308 0.00 0.00 +0.130 A ATOM 25 N LIG 1 -3.596 -1.233 1.420 0.00 0.00 -0.220 NA ATOM 26 C LIG 1 -4.923 -1.125 1.415 0.00 0.00 +0.223 A ATOM 27 C LIG 1 -2.981 0.078 -1.999 0.00 0.00 +0.013 A ATOM 28 C LIG 1 -3.692 0.548 -3.094 0.00 0.00 +0.002 A ATOM 29 N LIG 1 -5.674 -0.686 0.399 0.00 0.00 -0.235 NA ATOM 30 C LIG 1 -5.075 0.597 -3.023 0.00 0.00 +0.015 A BRANCH 21 34 ATOM 31 N LIG 1 -7.956 -0.033 -0.793 0.00 0.00 -0.325 N ATOM 32 H LIG 1 -7.490 -0.353 0.050 0.00 0.00 +0.145 HD ATOM 33 H LIG 1 -8.963 0.040 -0.816 0.00 0.00 +0.145 HD ATOM 34 C LIG 1 -7.242 0.297 -1.905 0.00 0.00 +0.244 C ATOM 35 O LIG 1 -7.824 0.680 -2.915 0.00 0.00 -0.270 OA ENDBRANCH 21 34 ENDBRANCH 19 24 ENDBRANCH 1 19 BRANCH 1 36 ATOM 36 C LIG 1 -0.843 -0.385 2.616 0.00 0.00 +0.042 C BRANCH 36 37 ATOM 37 C LIG 1 -0.276 0.984 2.218 0.00 0.00 +0.086 C BRANCH 37 38 ATOM 38 N LIG 1 -0.335 1.914 3.364 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 0.167 3.253 2.974 0.00 0.00 +0.085 C ATOM 40 C LIG 1 1.556 2.879 3.506 0.00 0.00 +0.031 C ATOM 41 C LIG 1 0.840 1.747 4.254 0.00 0.00 +0.085 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 9