REMARK Name = BDB038243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.164 -3.523 -0.845 0.00 0.00 -0.299 N ATOM 2 C LIG 1 1.766 -2.231 -1.174 0.00 0.00 +0.110 C ATOM 3 C LIG 1 0.703 -1.175 -1.461 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -0.425 -1.265 -0.442 0.00 0.00 +0.122 C ATOM 5 C LIG 1 -1.076 -2.654 -0.439 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -0.244 -3.721 -1.153 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.185 -5.452 -0.808 0.00 0.00 +0.147 A ATOM 8 C LIG 1 3.726 -6.740 -1.031 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 4.759 -8.112 -1.104 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.370 -6.870 -1.211 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.505 -5.836 -1.169 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.012 -4.615 -0.948 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.328 -4.410 -0.778 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.567 -5.229 -0.560 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.131 -5.803 -1.179 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 5.943 0.361 1.940 0.00 0.00 +0.186 A ATOM 17 C LIG 1 7.351 0.677 1.496 0.00 0.00 +0.294 A ATOM 18 O LIG 1 7.761 1.829 1.659 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.120 -0.344 0.919 0.00 0.00 -0.303 N ATOM 20 C LIG 1 7.519 -1.597 0.552 0.00 0.00 +0.053 A ATOM 21 C LIG 1 6.190 -1.839 0.918 0.00 0.00 +0.004 A ATOM 22 C LIG 1 5.553 -3.043 0.572 0.00 0.00 +0.033 A ATOM 23 C LIG 1 6.195 -4.023 -0.187 0.00 0.00 +0.033 A ATOM 24 C LIG 1 7.527 -3.794 -0.529 0.00 0.00 +0.025 A ATOM 25 C LIG 1 8.178 -2.599 -0.175 0.00 0.00 +0.028 A ATOM 26 C LIG 1 5.426 -0.842 1.657 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 9.528 -0.051 0.571 0.00 0.00 +0.085 C ATOM 28 C LIG 1 9.631 0.867 -0.649 0.00 0.00 +0.030 C ATOM 29 C LIG 1 10.348 0.493 1.750 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 5.283 1.385 2.599 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 3.890 1.264 2.857 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 2.867 2.567 -0.565 0.00 0.00 +0.128 C ATOM 33 N LIG 1 3.480 2.373 0.724 0.00 0.00 -0.316 N ATOM 34 H LIG 1 4.434 2.697 0.861 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 3.018 1.420 1.608 0.00 0.00 +0.250 C ATOM 36 O LIG 1 1.988 0.773 1.437 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 O LIG 1 -1.423 -0.298 -0.789 0.00 0.00 -0.372 OA BRANCH 37 38 ATOM 38 C LIG 1 -1.782 0.597 0.272 0.00 0.00 +0.136 C ATOM 39 C LIG 1 -2.397 -0.125 1.499 0.00 0.00 +0.116 C ATOM 40 N LIG 1 -3.379 0.672 2.252 0.00 0.00 -0.299 NA ATOM 41 C LIG 1 -3.516 0.202 3.625 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -3.100 2.110 2.179 0.00 0.00 +0.128 C ATOM 43 C LIG 1 -3.208 2.645 0.726 0.00 0.00 +0.190 C ATOM 44 C LIG 1 -2.794 1.583 -0.307 0.00 0.00 +0.078 C BRANCH 43 45 ATOM 45 O LIG 1 -4.567 3.066 0.514 0.00 0.00 -0.487 OA BRANCH 45 46 ATOM 46 C LIG 1 -4.882 3.713 -0.639 0.00 0.00 +0.134 A ATOM 47 C LIG 1 -6.160 3.544 -1.145 0.00 0.00 +0.091 A ATOM 48 C LIG 1 -7.288 2.724 -0.686 0.00 0.00 +0.258 C ATOM 49 N LIG 1 -8.318 2.938 -1.562 0.00 0.00 -0.222 N ATOM 50 C LIG 1 -7.945 3.776 -2.576 0.00 0.00 +0.255 C ATOM 51 O LIG 1 -8.592 4.160 -3.532 0.00 0.00 -0.270 OA ATOM 52 O LIG 1 -7.283 1.978 0.273 0.00 0.00 -0.269 OA ATOM 53 C LIG 1 -6.568 4.177 -2.306 0.00 0.00 +0.053 A ATOM 54 C LIG 1 -5.739 5.015 -3.024 0.00 0.00 +0.014 A ATOM 55 C LIG 1 -4.451 5.214 -2.525 0.00 0.00 +0.004 A ATOM 56 C LIG 1 -4.028 4.573 -1.341 0.00 0.00 +0.046 A BRANCH 49 57 ATOM 57 C LIG 1 -9.585 2.218 -1.553 0.00 0.00 +0.171 C ATOM 58 C LIG 1 -9.333 0.785 -2.032 0.00 0.00 +0.240 C ATOM 59 O LIG 1 -8.558 0.500 -2.944 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 -10.056 -0.199 -1.409 0.00 0.00 -0.255 N ATOM 61 H LIG 1 -9.916 -1.128 -1.786 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 -10.350 -0.208 -0.073 0.00 0.00 +0.219 C ATOM 63 O LIG 1 -10.626 -1.260 0.499 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 -10.229 1.101 0.664 0.00 0.00 +0.098 C ATOM 65 C LIG 1 -10.383 2.306 -0.251 0.00 0.00 +0.041 C ENDBRANCH 49 57 ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 12