REMARK Name = BDB038241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.656 -0.822 -4.197 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -0.143 0.472 -3.610 0.00 0.00 +0.294 A ATOM 3 O LIG 1 0.610 1.172 -4.292 0.00 0.00 -0.264 OA ATOM 4 N LIG 1 -0.565 0.829 -2.328 0.00 0.00 -0.302 N ATOM 5 C LIG 1 -1.477 0.022 -1.583 0.00 0.00 +0.052 A ATOM 6 C LIG 1 -1.966 -1.157 -2.158 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -2.878 -1.967 -1.459 0.00 0.00 +0.033 A ATOM 8 C LIG 1 -3.339 -1.620 -0.182 0.00 0.00 +0.033 A ATOM 9 C LIG 1 -2.819 -0.461 0.395 0.00 0.00 +0.025 A ATOM 10 C LIG 1 -1.911 0.355 -0.295 0.00 0.00 +0.028 A ATOM 11 C LIG 1 -1.522 -1.563 -3.489 0.00 0.00 +0.061 A ENDROOT BRANCH 8 12 ATOM 12 N LIG 1 -4.218 -2.491 0.489 0.00 0.00 -0.298 N ATOM 13 H LIG 1 -4.579 -3.233 -0.103 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 -5.122 -2.233 1.553 0.00 0.00 +0.147 A ATOM 15 C LIG 1 -5.765 -3.301 2.163 0.00 0.00 +0.099 A ATOM 16 CL LIG 1 -5.571 -4.934 1.659 0.00 0.00 -0.078 Cl ATOM 17 C LIG 1 -6.598 -2.987 3.206 0.00 0.00 +0.137 A ATOM 18 N LIG 1 -6.806 -1.729 3.641 0.00 0.00 -0.221 NA ATOM 19 C LIG 1 -6.157 -0.739 3.009 0.00 0.00 +0.220 A ATOM 20 N LIG 1 -5.320 -0.969 1.984 0.00 0.00 -0.198 NA BRANCH 19 21 ATOM 21 N LIG 1 -6.331 0.555 3.450 0.00 0.00 -0.295 N ATOM 22 C LIG 1 -7.399 0.799 4.422 0.00 0.00 +0.136 C ATOM 23 C LIG 1 -7.431 2.292 4.784 0.00 0.00 +0.179 C ATOM 24 O LIG 1 -7.667 3.155 3.659 0.00 0.00 -0.377 OA ATOM 25 C LIG 1 -7.215 2.606 2.412 0.00 0.00 +0.179 C ATOM 26 C LIG 1 -6.006 1.664 2.547 0.00 0.00 +0.136 C ENDBRANCH 19 21 ENDBRANCH 12 14 ENDBRANCH 8 12 BRANCH 1 27 ATOM 27 O LIG 1 -0.176 -1.122 -5.460 0.00 0.00 -0.477 OA BRANCH 27 28 ATOM 28 C LIG 1 -0.662 -2.270 -6.140 0.00 0.00 +0.324 C BRANCH 28 32 ATOM 29 C LIG 1 -3.626 -0.479 -7.696 0.00 0.00 +0.128 C ATOM 30 N LIG 1 -2.315 -0.858 -7.241 0.00 0.00 -0.316 N ATOM 31 H LIG 1 -1.644 -0.126 -7.024 0.00 0.00 +0.148 HD ATOM 32 C LIG 1 -2.082 -2.097 -6.679 0.00 0.00 +0.250 C ATOM 33 O LIG 1 -2.917 -2.996 -6.628 0.00 0.00 -0.272 OA ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 1 27 BRANCH 4 34 ATOM 34 C LIG 1 0.010 2.048 -1.745 0.00 0.00 +0.166 C BRANCH 34 35 ATOM 35 C LIG 1 1.210 1.765 -0.830 0.00 0.00 +0.250 C BRANCH 35 36 ATOM 36 O LIG 1 2.301 1.283 -1.616 0.00 0.00 -0.490 OA BRANCH 36 37 ATOM 37 C LIG 1 3.474 1.004 -0.974 0.00 0.00 +0.121 A ATOM 38 C LIG 1 3.699 1.117 0.399 0.00 0.00 +0.059 A ATOM 39 C LIG 1 4.962 0.788 0.859 0.00 0.00 +0.053 A ATOM 40 C LIG 1 5.501 0.801 2.216 0.00 0.00 +0.255 C ATOM 41 N LIG 1 6.804 0.389 2.128 0.00 0.00 -0.222 N ATOM 42 C LIG 1 7.154 0.113 0.836 0.00 0.00 +0.255 C ATOM 43 O LIG 1 8.228 -0.247 0.398 0.00 0.00 -0.270 OA ATOM 44 O LIG 1 4.856 1.105 3.201 0.00 0.00 -0.270 OA ATOM 45 C LIG 1 5.971 0.363 0.016 0.00 0.00 +0.050 A ATOM 46 C LIG 1 5.779 0.241 -1.343 0.00 0.00 +0.017 A ATOM 47 C LIG 1 4.510 0.568 -1.833 0.00 0.00 +0.046 A BRANCH 41 48 ATOM 48 C LIG 1 7.694 0.305 3.278 0.00 0.00 +0.171 C ATOM 49 C LIG 1 8.857 1.277 3.083 0.00 0.00 +0.240 C ATOM 50 O LIG 1 8.690 2.469 2.829 0.00 0.00 -0.273 OA ATOM 51 N LIG 1 10.123 0.752 3.158 0.00 0.00 -0.255 N ATOM 52 H LIG 1 10.873 1.415 3.017 0.00 0.00 +0.158 HD ATOM 53 C LIG 1 10.485 -0.557 2.976 0.00 0.00 +0.219 C ATOM 54 O LIG 1 11.662 -0.861 2.798 0.00 0.00 -0.275 OA ATOM 55 C LIG 1 9.379 -1.582 2.945 0.00 0.00 +0.098 C ATOM 56 C LIG 1 8.129 -1.107 3.663 0.00 0.00 +0.041 C ENDBRANCH 41 48 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 11