REMARK Name = BDB051391 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.682 -3.130 -0.359 0.00 0.00 +0.129 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.817 -2.890 -1.283 0.00 0.00 -0.293 N ATOM 3 C LIG 1 -3.134 -2.682 -0.834 0.00 0.00 +0.247 C ATOM 4 O LIG 1 -4.076 -2.393 -1.571 0.00 0.00 -0.270 OA BRANCH 3 5 ATOM 5 C LIG 1 -3.441 -2.837 0.600 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -3.403 -1.725 1.440 0.00 0.00 +0.059 A ATOM 7 C LIG 1 -3.688 -1.862 2.802 0.00 0.00 +0.135 A ATOM 8 C LIG 1 -4.001 -3.132 3.307 0.00 0.00 +0.060 A ATOM 9 BR LIG 1 -4.386 -3.399 5.149 0.00 0.00 -0.047 Br ATOM 10 C LIG 1 -4.053 -4.245 2.460 0.00 0.00 +0.019 A ATOM 11 C LIG 1 -3.777 -4.099 1.100 0.00 0.00 +0.014 A BRANCH 7 12 ATOM 12 O LIG 1 -3.618 -0.818 3.690 0.00 0.00 -0.491 OA BRANCH 12 13 ATOM 13 C LIG 1 -3.970 0.478 3.190 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 -2.718 1.327 2.980 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 -3.066 2.671 2.353 0.00 0.00 +0.163 C BRANCH 15 16 ATOM 16 O LIG 1 -1.931 3.534 2.276 0.00 0.00 -0.383 OA ATOM 17 C LIG 1 -0.997 3.155 1.266 0.00 0.00 +0.193 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 7 12 ENDBRANCH 3 5 BRANCH 2 18 ATOM 18 C LIG 1 -1.601 -2.829 -2.750 0.00 0.00 +0.070 C ATOM 19 C LIG 1 -1.513 -1.394 -3.272 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -0.427 -3.660 -3.266 0.00 0.00 +0.028 C ENDBRANCH 2 18 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 C LIG 1 0.072 -1.877 0.198 0.00 0.00 +0.097 C BRANCH 21 22 ATOM 22 N LIG 1 -0.674 -0.614 0.018 0.00 0.00 -0.324 NA ATOM 23 H LIG 1 -1.318 -0.747 -0.768 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 -0.038 0.104 -0.357 0.00 0.00 +0.119 HD ENDBRANCH 21 22 BRANCH 21 25 ATOM 25 C LIG 1 1.537 -1.808 -0.335 0.00 0.00 +0.133 C BRANCH 25 26 ATOM 26 O LIG 1 1.556 -1.176 -1.615 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 2.470 -0.935 -1.841 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 2.540 -1.144 0.634 0.00 0.00 +0.045 C BRANCH 28 29 ATOM 29 C LIG 1 2.302 0.330 1.007 0.00 0.00 +0.074 C ATOM 30 C LIG 1 3.329 0.800 2.041 0.00 0.00 +0.017 C BRANCH 29 33 ATOM 31 N LIG 1 3.491 1.250 -0.934 0.00 0.00 -0.315 N ATOM 32 H LIG 1 4.330 0.887 -0.501 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 2.316 1.248 -0.209 0.00 0.00 +0.216 C ATOM 34 O LIG 1 1.327 1.904 -0.524 0.00 0.00 -0.276 OA BRANCH 31 35 ATOM 35 C LIG 1 3.657 2.124 -2.079 0.00 0.00 +0.104 C BRANCH 35 36 ATOM 36 C LIG 1 4.128 3.514 -1.655 0.00 0.00 +0.018 C BRANCH 36 38 ATOM 37 C LIG 1 4.762 5.822 -2.442 0.00 0.00 +0.004 C ATOM 38 C LIG 1 4.287 4.440 -2.860 0.00 0.00 -0.002 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 1 21 TORSDOF 18