REMARK Name = BDB022992 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.911 1.801 -2.009 0.00 0.00 +0.220 C ATOM 2 N LIG 1 -0.774 0.988 -2.125 0.00 0.00 -0.290 N ATOM 3 C LIG 1 -0.374 0.451 -3.462 0.00 0.00 +0.036 C ATOM 4 C LIG 1 -1.590 -0.066 -4.273 0.00 0.00 +0.032 C ATOM 5 C LIG 1 0.358 1.513 -4.307 0.00 0.00 +0.032 C ATOM 6 C LIG 1 0.537 -0.800 -3.258 0.00 0.00 +0.064 C ATOM 7 C LIG 1 1.560 -0.661 -2.178 0.00 0.00 -0.004 A ATOM 8 C LIG 1 1.461 0.299 -1.196 0.00 0.00 +0.067 A ATOM 9 N LIG 1 2.353 0.398 -0.185 0.00 0.00 -0.218 NA ATOM 10 C LIG 1 3.326 -0.516 -0.121 0.00 0.00 +0.216 A ATOM 11 N LIG 1 3.490 -1.496 -1.019 0.00 0.00 -0.223 NA ATOM 12 C LIG 1 2.606 -1.544 -2.033 0.00 0.00 +0.120 A ATOM 13 C LIG 1 0.345 1.310 -1.220 0.00 0.00 +0.164 C ATOM 14 O LIG 1 -2.424 2.358 -2.979 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 19 ATOM 15 C LIG 1 -6.081 0.095 -1.228 0.00 0.00 +0.104 C ATOM 16 N LIG 1 -5.449 1.091 -0.367 0.00 0.00 -0.305 NA ATOM 17 C LIG 1 -4.410 0.510 0.491 0.00 0.00 +0.093 C ATOM 18 C LIG 1 -3.005 0.481 -0.147 0.00 0.00 +0.045 C ATOM 19 C LIG 1 -2.547 1.897 -0.606 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -3.726 2.893 -0.603 0.00 0.00 +0.029 C ATOM 21 C LIG 1 -5.005 2.256 -1.145 0.00 0.00 +0.085 C BRANCH 18 22 ATOM 22 C LIG 1 -2.009 -0.179 0.801 0.00 0.00 -0.042 A ATOM 23 C LIG 1 -1.662 0.409 2.028 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -0.705 -0.182 2.855 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -0.089 -1.372 2.472 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -0.439 -1.979 1.268 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -1.396 -1.390 0.439 0.00 0.00 +0.004 A ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 10 28 ATOM 28 N LIG 1 4.178 -0.411 0.967 0.00 0.00 -0.308 N ATOM 29 H LIG 1 3.698 0.180 1.641 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 4.517 -1.705 1.545 0.00 0.00 +0.161 C BRANCH 30 31 ATOM 31 C LIG 1 5.088 -1.628 2.936 0.00 0.00 +0.080 A ATOM 32 N LIG 1 4.327 -1.218 3.965 0.00 0.00 -0.175 NA ATOM 33 N LIG 1 5.164 -1.244 5.018 0.00 0.00 -0.274 N ATOM 34 C LIG 1 4.676 -0.855 6.318 0.00 0.00 +0.172 C ATOM 35 C LIG 1 6.423 -1.658 4.702 0.00 0.00 +0.108 A ATOM 36 C LIG 1 6.409 -1.916 3.352 0.00 0.00 +0.046 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 10 28 TORSDOF 5