REMARK Name = BDB022802 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.542 0.155 2.277 0.00 0.00 +0.005 C ATOM 2 C LIG 1 0.646 1.660 2.422 0.00 0.00 +0.151 C ATOM 3 C LIG 1 2.166 1.992 2.458 0.00 0.00 +0.166 C ATOM 4 C LIG 1 2.869 0.795 1.768 0.00 0.00 +0.123 C ATOM 5 C LIG 1 1.898 -0.365 1.898 0.00 0.00 +0.024 C ATOM 6 C LIG 1 1.306 -0.744 3.233 0.00 0.00 +0.016 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 3.222 1.026 0.368 0.00 0.00 -0.326 N ATOM 8 C LIG 1 4.364 0.533 -0.224 0.00 0.00 +0.146 A ATOM 9 C LIG 1 4.365 0.925 -1.556 0.00 0.00 +0.058 A ATOM 10 C LIG 1 5.459 0.521 -2.333 0.00 0.00 +0.129 A ATOM 11 N LIG 1 6.428 -0.219 -1.761 0.00 0.00 -0.220 NA ATOM 12 C LIG 1 6.303 -0.530 -0.456 0.00 0.00 +0.225 A ATOM 13 C LIG 1 3.176 1.674 -1.765 0.00 0.00 +0.032 A ATOM 14 N LIG 1 5.307 -0.206 0.384 0.00 0.00 -0.218 NA ATOM 15 C LIG 1 2.487 1.710 -0.571 0.00 0.00 +0.089 A BRANCH 10 16 ATOM 16 N LIG 1 5.599 0.822 -3.680 0.00 0.00 -0.343 N ATOM 17 H LIG 1 4.732 0.948 -4.182 0.00 0.00 +0.144 HD ATOM 18 H LIG 1 6.290 0.218 -4.111 0.00 0.00 +0.144 HD ENDBRANCH 10 16 ENDBRANCH 4 7 BRANCH 2 19 ATOM 19 O LIG 1 0.035 2.087 3.637 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 -0.872 1.732 3.639 0.00 0.00 +0.210 HD ENDBRANCH 2 19 BRANCH 3 21 ATOM 21 O LIG 1 2.611 2.111 3.823 0.00 0.00 -0.387 OA ATOM 22 H LIG 1 1.798 2.334 4.327 0.00 0.00 +0.210 HD ENDBRANCH 3 21 BRANCH 1 23 ATOM 23 C LIG 1 -0.706 -0.403 1.630 0.00 0.00 +0.014 C BRANCH 23 24 ATOM 24 C LIG 1 -0.764 -0.154 0.119 0.00 0.00 +0.036 C BRANCH 24 31 ATOM 25 C LIG 1 -6.615 -0.116 -1.595 0.00 0.00 +0.117 A ATOM 26 N LIG 1 -5.471 0.362 -1.080 0.00 0.00 -0.232 NA ATOM 27 C LIG 1 -4.384 -0.429 -1.064 0.00 0.00 +0.073 A ATOM 28 C LIG 1 -4.399 -1.744 -1.565 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -3.237 -2.534 -1.522 0.00 0.00 +0.010 A ATOM 30 C LIG 1 -2.058 -2.022 -0.983 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -2.025 -0.717 -0.487 0.00 0.00 -0.045 A ATOM 32 C LIG 1 -5.600 -2.224 -2.097 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -3.196 0.057 -0.533 0.00 0.00 +0.032 A ATOM 34 C LIG 1 -6.720 -1.399 -2.112 0.00 0.00 +0.044 A BRANCH 25 35 ATOM 35 N LIG 1 -7.728 0.733 -1.599 0.00 0.00 -0.343 N ATOM 36 H LIG 1 -8.482 0.308 -1.069 0.00 0.00 +0.144 HD ATOM 37 H LIG 1 -8.046 0.871 -2.552 0.00 0.00 +0.144 HD ENDBRANCH 25 35 ENDBRANCH 24 31 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 8