REMARK Name = BDB021824 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.581 1.016 0.303 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -1.198 -0.240 0.211 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -2.576 -0.188 0.214 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -2.961 0.685 -0.117 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -0.552 -1.279 0.109 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 9 ATOM 6 N LIG 1 3.636 0.617 -0.154 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 3.147 0.690 1.228 0.00 0.00 +0.086 C ATOM 8 C LIG 1 1.631 0.498 1.362 0.00 0.00 +0.038 C ATOM 9 C LIG 1 0.889 1.111 0.169 0.00 0.00 +0.080 C ATOM 10 C LIG 1 1.417 0.574 -1.176 0.00 0.00 +0.038 C ATOM 11 C LIG 1 2.754 -0.156 -1.028 0.00 0.00 +0.086 C BRANCH 6 12 ATOM 12 C LIG 1 5.068 0.281 -0.303 0.00 0.00 +0.054 C ATOM 13 C LIG 1 5.934 1.317 0.429 0.00 0.00 +0.024 C BRANCH 12 14 ATOM 14 C LIG 1 5.428 -1.169 0.101 0.00 0.00 +0.018 C BRANCH 14 16 ATOM 15 C LIG 1 7.148 -3.015 0.066 0.00 0.00 +0.004 C ATOM 16 C LIG 1 6.879 -1.546 -0.221 0.00 0.00 -0.002 C ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 3 17 ATOM 17 C LIG 1 -3.472 -1.272 0.284 0.00 0.00 +0.035 A ATOM 18 C LIG 1 -4.818 -1.011 -0.017 0.00 0.00 +0.038 A ATOM 19 C LIG 1 -5.797 -2.024 0.042 0.00 0.00 +0.087 A ATOM 20 C LIG 1 -5.379 -3.313 0.399 0.00 0.00 +0.138 A ATOM 21 C LIG 1 -4.044 -3.587 0.721 0.00 0.00 +0.035 A ATOM 22 C LIG 1 -3.097 -2.561 0.666 0.00 0.00 +0.025 A BRANCH 19 23 ATOM 23 C LIG 1 -7.232 -1.694 -0.270 0.00 0.00 +0.420 C ATOM 24 F LIG 1 -8.112 -2.287 0.580 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -7.595 -2.043 -1.530 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -7.490 -0.357 -0.173 0.00 0.00 -0.166 F ENDBRANCH 19 23 BRANCH 20 27 ATOM 27 N LIG 1 -6.321 -4.424 0.440 0.00 0.00 +0.057 N ATOM 28 O LIG 1 -6.336 -5.112 1.468 0.00 0.00 -0.126 OA ATOM 29 O LIG 1 -7.018 -4.606 -0.564 0.00 0.00 -0.126 OA ENDBRANCH 20 27 ENDBRANCH 3 17 BRANCH 1 30 ATOM 30 C LIG 1 -1.252 2.167 0.922 0.00 0.00 +0.144 C BRANCH 30 31 ATOM 31 C LIG 1 -2.122 2.953 -0.035 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -3.344 3.480 0.412 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -4.162 4.210 -0.452 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -3.764 4.432 -1.768 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -2.545 3.931 -2.219 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -1.726 3.201 -1.357 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 9