REMARK Name = BDB038020 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.772 -2.377 3.344 0.00 0.00 -0.299 N ATOM 2 C LIG 1 0.393 -2.554 3.800 0.00 0.00 +0.110 C ATOM 3 C LIG 1 -0.501 -1.473 3.199 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -0.380 -1.460 1.673 0.00 0.00 +0.122 C ATOM 5 C LIG 1 1.086 -1.293 1.252 0.00 0.00 +0.050 C ATOM 6 C LIG 1 1.950 -2.377 1.893 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.504 -0.204 4.212 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.171 0.192 5.499 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.144 1.246 6.450 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.992 -0.308 5.995 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.183 -1.137 5.305 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.561 -1.488 4.067 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.700 -1.037 3.515 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.726 0.242 3.643 0.00 0.00 -0.298 N ATOM 15 H LIG 1 5.871 1.225 3.851 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 9.666 0.803 -1.018 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.406 -0.545 -1.653 0.00 0.00 +0.293 A ATOM 18 O LIG 1 9.988 -0.837 -2.697 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.510 -1.404 -1.022 0.00 0.00 -0.308 N ATOM 20 C LIG 1 8.290 -2.718 -1.602 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.793 -1.020 0.147 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.000 0.253 0.689 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.295 0.658 1.836 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.366 -0.185 2.461 0.00 0.00 +0.033 A ATOM 25 C LIG 1 6.197 -1.465 1.929 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.885 -1.875 0.782 0.00 0.00 +0.028 A ATOM 27 C LIG 1 8.973 1.156 0.076 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 10.619 1.576 -1.661 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 10.916 2.875 -1.172 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 8.216 4.593 -3.217 0.00 0.00 +0.128 C ATOM 31 N LIG 1 9.330 3.795 -2.779 0.00 0.00 -0.316 N ATOM 32 H LIG 1 9.530 2.932 -3.278 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 9.833 3.904 -1.499 0.00 0.00 +0.250 C ATOM 34 O LIG 1 9.478 4.754 -0.685 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 O LIG 1 -1.167 -0.368 1.186 0.00 0.00 -0.373 OA BRANCH 35 36 ATOM 36 C LIG 1 -1.650 -0.521 -0.163 0.00 0.00 +0.120 C ATOM 37 C LIG 1 -2.963 -1.313 -0.113 0.00 0.00 +0.050 C ATOM 38 C LIG 1 -3.408 -1.837 -1.472 0.00 0.00 +0.107 C ATOM 39 N LIG 1 -3.720 -0.747 -2.399 0.00 0.00 -0.330 N ATOM 40 C LIG 1 -2.544 -0.104 -2.994 0.00 0.00 +0.105 C ATOM 41 C LIG 1 -2.088 1.110 -2.192 0.00 0.00 +0.021 C ATOM 42 C LIG 1 -1.828 0.909 -0.693 0.00 0.00 +0.033 C BRANCH 39 43 ATOM 43 C LIG 1 -4.991 -0.181 -2.476 0.00 0.00 +0.030 A ATOM 44 C LIG 1 -6.051 -0.617 -1.657 0.00 0.00 +0.037 A ATOM 45 C LIG 1 -7.305 -0.045 -1.801 0.00 0.00 +0.051 A ATOM 46 C LIG 1 -8.550 -0.314 -1.085 0.00 0.00 +0.255 C ATOM 47 N LIG 1 -9.502 0.498 -1.639 0.00 0.00 -0.222 N ATOM 48 C LIG 1 -8.965 1.316 -2.597 0.00 0.00 +0.254 C ATOM 49 O LIG 1 -9.506 2.187 -3.253 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 -8.658 -1.115 -0.176 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 -7.558 0.950 -2.716 0.00 0.00 +0.050 A ATOM 52 C LIG 1 -6.569 1.428 -3.540 0.00 0.00 +0.015 A ATOM 53 C LIG 1 -5.294 0.853 -3.410 0.00 0.00 +0.024 A BRANCH 47 54 ATOM 54 C LIG 1 -10.862 0.654 -1.146 0.00 0.00 +0.171 C ATOM 55 C LIG 1 -10.842 1.467 0.153 0.00 0.00 +0.240 C ATOM 56 O LIG 1 -9.947 2.254 0.455 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -11.950 1.322 0.959 0.00 0.00 -0.255 N ATOM 58 H LIG 1 -11.967 1.899 1.790 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 -13.045 0.518 0.755 0.00 0.00 +0.219 C ATOM 60 O LIG 1 -14.008 0.557 1.517 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -13.030 -0.350 -0.484 0.00 0.00 +0.098 C ATOM 62 C LIG 1 -11.607 -0.662 -0.925 0.00 0.00 +0.041 C ENDBRANCH 47 54 ENDBRANCH 39 43 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 10