REMARK Name = BDB011898 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.832 2.035 0.017 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.681 2.206 0.766 0.00 0.00 -0.280 N ATOM 3 C LIG 1 0.688 1.737 0.453 0.00 0.00 +0.193 C ATOM 4 C LIG 1 1.548 2.547 1.395 0.00 0.00 -0.014 A ATOM 5 C LIG 1 0.738 3.337 2.220 0.00 0.00 -0.025 A ATOM 6 C LIG 1 1.284 4.171 3.182 0.00 0.00 +0.005 A ATOM 7 C LIG 1 2.673 4.216 3.307 0.00 0.00 +0.000 A ATOM 8 C LIG 1 3.489 3.436 2.476 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.930 2.596 1.509 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -0.704 3.138 1.889 0.00 0.00 +0.144 C ATOM 11 O LIG 1 -2.863 2.646 0.310 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 12 ATOM 12 C LIG 1 0.861 0.212 0.683 0.00 0.00 +0.242 C ATOM 13 N LIG 1 2.015 -0.291 0.116 0.00 0.00 -0.282 N ATOM 14 H LIG 1 2.627 0.336 -0.405 0.00 0.00 +0.155 HD ATOM 15 O LIG 1 0.004 -0.465 1.251 0.00 0.00 -0.273 OA BRANCH 13 16 ATOM 16 C LIG 1 2.497 -1.622 0.115 0.00 0.00 +0.060 A ATOM 17 C LIG 1 3.689 -1.828 -0.599 0.00 0.00 +0.092 A ATOM 18 C LIG 1 4.229 -3.132 -0.645 0.00 0.00 +0.002 A ATOM 19 C LIG 1 5.416 -3.332 -1.362 0.00 0.00 +0.011 A ATOM 20 C LIG 1 6.026 -2.261 -2.004 0.00 0.00 +0.020 A ATOM 21 C LIG 1 5.429 -1.019 -1.906 0.00 0.00 +0.111 A ATOM 22 C LIG 1 3.583 -4.189 0.014 0.00 0.00 +0.010 A ATOM 23 C LIG 1 2.405 -3.961 0.720 0.00 0.00 +0.003 A ATOM 24 N LIG 1 4.286 -0.782 -1.224 0.00 0.00 -0.253 NA ATOM 25 C LIG 1 1.861 -2.679 0.772 0.00 0.00 +0.025 A ENDBRANCH 13 16 ENDBRANCH 3 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.813 0.967 -1.107 0.00 0.00 +0.162 C BRANCH 26 28 ATOM 27 C LIG 1 -3.415 -0.742 -0.166 0.00 0.00 +0.230 C ATOM 28 N LIG 1 -2.136 -0.313 -0.465 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -1.429 -0.648 0.191 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 -4.439 -0.239 -0.619 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C LIG 1 -3.442 -1.975 0.772 0.00 0.00 +0.137 C ATOM 32 C LIG 1 -3.011 -3.213 -0.011 0.00 0.00 +0.034 C BRANCH 31 34 ATOM 33 C LIG 1 -5.118 -1.262 2.378 0.00 0.00 +0.101 C ATOM 34 N LIG 1 -4.805 -2.203 1.305 0.00 0.00 -0.309 NA ATOM 35 H LIG 1 -5.456 -2.019 0.534 0.00 0.00 +0.122 HD ENDBRANCH 31 34 ENDBRANCH 27 31 ENDBRANCH 26 28 BRANCH 26 36 ATOM 36 C LIG 1 -2.669 1.363 -2.332 0.00 0.00 +0.012 C ATOM 37 C LIG 1 -2.677 0.259 -3.396 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -2.131 2.653 -2.971 0.00 0.00 +0.009 C ENDBRANCH 26 36 ENDBRANCH 1 26 TORSDOF 7