REMARK Name = BDB018003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.918 -1.761 1.381 0.00 0.00 -0.275 OA ATOM 2 C LIG 1 2.047 -0.701 0.766 0.00 0.00 +0.225 C ATOM 3 N LIG 1 3.100 0.206 0.958 0.00 0.00 -0.271 N ATOM 4 C LIG 1 3.095 1.460 0.211 0.00 0.00 +0.115 C ATOM 5 C LIG 1 1.685 2.015 0.113 0.00 0.00 +0.039 C ATOM 6 C LIG 1 0.846 1.079 -0.740 0.00 0.00 +0.072 C ATOM 7 N LIG 1 -0.609 1.315 -0.617 0.00 0.00 -0.281 NA ATOM 8 C LIG 1 -1.249 -0.008 -0.869 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -2.693 -0.080 -0.427 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -3.494 -0.440 -1.514 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -4.860 -0.594 -1.411 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -5.431 -0.369 -0.158 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -4.644 0.001 0.947 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -7.133 -0.541 0.038 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -2.721 -0.591 -2.656 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -3.068 -0.830 -3.574 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -3.260 0.152 0.816 0.00 0.00 +0.009 A ATOM 18 C LIG 1 -0.314 -0.981 -0.125 0.00 0.00 +0.069 C ATOM 19 C LIG 1 -1.376 -0.340 -2.400 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -0.485 -0.362 -3.236 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 1.092 -0.401 -0.396 0.00 0.00 +0.103 C ENDROOT BRANCH 18 22 ATOM 22 C LIG 1 -0.527 -2.460 -0.419 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -1.336 -3.218 0.446 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -1.896 -2.619 1.510 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -1.577 -4.573 0.217 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -2.582 -5.478 1.283 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -1.010 -5.204 -0.886 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -0.206 -4.472 -1.759 0.00 0.00 +0.002 A ATOM 29 C LIG 1 0.033 -3.113 -1.529 0.00 0.00 +0.007 A ENDBRANCH 18 22 BRANCH 3 30 ATOM 30 C LIG 1 4.207 -0.060 1.844 0.00 0.00 +0.039 A ATOM 31 C LIG 1 5.444 0.569 1.653 0.00 0.00 +0.043 A ATOM 32 C LIG 1 6.491 0.296 2.522 0.00 0.00 +0.112 A ATOM 33 N LIG 1 6.400 -0.549 3.566 0.00 0.00 -0.263 NA ATOM 34 C LIG 1 5.207 -1.151 3.740 0.00 0.00 +0.112 A ATOM 35 C LIG 1 4.105 -0.942 2.922 0.00 0.00 +0.043 A ENDBRANCH 3 30 BRANCH 7 36 ATOM 36 C LIG 1 -1.130 2.394 -1.467 0.00 0.00 +0.089 C BRANCH 36 37 ATOM 37 C LIG 1 -0.861 3.742 -0.863 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -1.328 4.081 0.533 0.00 0.00 +0.005 C ATOM 39 C LIG 1 -1.991 4.723 -0.651 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 7 36 TORSDOF 4