REMARK Name = BDB051681 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.358 -1.240 0.112 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -1.872 -2.533 0.357 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -0.633 -2.706 1.010 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.120 -3.854 1.409 0.00 0.00 -0.022 A ATOM 5 C LIG 1 1.281 -3.398 2.018 0.00 0.00 +0.020 A ATOM 6 N LIG 1 1.255 -2.017 1.992 0.00 0.00 -0.339 N ATOM 7 C LIG 1 2.403 -4.181 2.611 0.00 0.00 +0.064 C ATOM 8 C LIG 1 -0.266 -5.279 1.207 0.00 0.00 +0.046 C ATOM 9 C LIG 1 0.089 -1.573 1.389 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -0.377 -0.272 1.132 0.00 0.00 +0.027 A ATOM 11 C LIG 1 -1.608 -0.123 0.485 0.00 0.00 +0.015 A ENDROOT BRANCH 1 14 ATOM 12 N LIG 1 -4.423 -0.005 -0.227 0.00 0.00 -0.305 N ATOM 13 H LIG 1 -4.118 0.594 0.526 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 -3.672 -1.105 -0.574 0.00 0.00 +0.245 C ATOM 15 O LIG 1 -4.042 -1.957 -1.373 0.00 0.00 -0.270 OA BRANCH 12 16 ATOM 16 C LIG 1 -5.733 0.262 -0.800 0.00 0.00 +0.103 C BRANCH 16 17 ATOM 17 C LIG 1 -5.839 1.757 -1.066 0.00 0.00 -0.027 A ATOM 18 C LIG 1 -5.532 2.247 -2.347 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -5.589 3.614 -2.624 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -5.943 4.514 -1.622 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.235 4.048 -0.342 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.178 2.680 -0.063 0.00 0.00 +0.005 A ENDBRANCH 16 17 BRANCH 16 24 ATOM 23 C LIG 1 -6.948 -1.792 0.134 0.00 0.00 +0.006 C ATOM 24 C LIG 1 -6.868 -0.271 0.100 0.00 0.00 +0.024 C ENDBRANCH 16 24 ENDBRANCH 12 16 ENDBRANCH 1 14 BRANCH 6 25 ATOM 25 C LIG 1 2.273 -1.132 2.562 0.00 0.00 +0.157 C BRANCH 25 26 ATOM 26 C LIG 1 3.098 -0.411 1.521 0.00 0.00 -0.028 A ATOM 27 C LIG 1 3.419 0.941 1.708 0.00 0.00 +0.006 A ATOM 28 C LIG 1 4.212 1.623 0.779 0.00 0.00 +0.009 A ATOM 29 C LIG 1 4.718 0.968 -0.352 0.00 0.00 -0.017 A ATOM 30 C LIG 1 4.404 -0.387 -0.532 0.00 0.00 +0.009 A ATOM 31 C LIG 1 3.612 -1.070 0.396 0.00 0.00 +0.006 A BRANCH 29 32 ATOM 32 C LIG 1 5.534 1.688 -1.340 0.00 0.00 -0.004 A ATOM 33 C LIG 1 6.867 2.088 -1.110 0.00 0.00 +0.067 A ATOM 34 C LIG 1 7.567 2.812 -2.093 0.00 0.00 +0.015 A ATOM 35 C LIG 1 6.957 3.139 -3.304 0.00 0.00 +0.001 A ATOM 36 C LIG 1 5.646 2.744 -3.545 0.00 0.00 +0.001 A ATOM 37 C LIG 1 4.943 2.028 -2.574 0.00 0.00 +0.009 A BRANCH 33 38 ATOM 38 C LIG 1 7.580 1.727 0.142 0.00 0.00 +0.337 C ATOM 39 O LIG 1 7.447 0.722 0.813 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 8.451 2.688 0.508 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 8.838 2.338 1.338 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 33 38 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 6 25 TORSDOF 9