REMARK Name = BDB038185 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.473 -1.185 -2.289 0.00 0.00 -0.300 N ATOM 2 C LIG 1 0.154 -1.760 -2.540 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.765 -1.618 -1.323 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.575 -0.255 -0.649 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.883 -0.092 -0.174 0.00 0.00 +0.024 C ATOM 6 C LIG 1 1.885 -0.991 -0.907 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.709 -1.748 -3.751 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.382 -2.149 -5.038 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.554 -2.522 -6.239 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.042 -2.221 -5.324 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.074 -1.925 -4.436 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.454 -1.537 -3.207 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.747 -1.454 -2.851 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.079 -1.678 -3.378 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.617 -1.271 -4.137 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 10.611 -0.042 0.386 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.952 -0.436 1.687 0.00 0.00 +0.294 A ATOM 18 O LIG 1 10.620 -0.387 2.721 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.604 -0.823 1.662 0.00 0.00 -0.303 N ATOM 20 C LIG 1 7.928 -1.054 0.417 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.579 -0.734 -0.781 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.947 -0.937 -2.024 0.00 0.00 +0.033 A ATOM 23 C LIG 1 6.649 -1.452 -2.111 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.026 -1.814 -0.919 0.00 0.00 +0.025 A ATOM 25 C LIG 1 6.648 -1.615 0.323 0.00 0.00 +0.028 A ATOM 26 C LIG 1 9.932 -0.189 -0.762 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 7.930 -1.100 2.952 0.00 0.00 +0.085 C ATOM 28 C LIG 1 8.046 0.050 3.965 0.00 0.00 +0.030 C ATOM 29 C LIG 1 8.392 -2.426 3.559 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 11.900 0.451 0.497 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 12.563 0.896 -0.673 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 15.929 2.490 -1.420 0.00 0.00 +0.128 C ATOM 33 N LIG 1 14.573 2.004 -1.491 0.00 0.00 -0.316 N ATOM 34 H LIG 1 14.166 1.860 -2.405 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 13.968 1.435 -0.381 0.00 0.00 +0.250 C ATOM 36 O LIG 1 14.517 1.376 0.714 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 C LIG 1 -1.588 -0.071 0.500 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 -1.460 1.188 1.250 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 -1.647 2.400 0.450 0.00 0.00 +0.085 C ATOM 40 C LIG 1 -3.092 2.636 -0.000 0.00 0.00 +0.025 C ATOM 41 C LIG 1 -4.087 2.333 1.129 0.00 0.00 +0.004 C ATOM 42 C LIG 1 -5.074 1.169 0.843 0.00 0.00 +0.113 C ATOM 43 N LIG 1 -6.114 2.018 1.349 0.00 0.00 -0.329 N ATOM 44 C LIG 1 -5.361 3.214 1.097 0.00 0.00 +0.113 C ATOM 45 C LIG 1 -3.396 2.263 2.495 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -2.300 1.190 2.463 0.00 0.00 +0.085 C BRANCH 43 47 ATOM 47 C LIG 1 -7.507 1.840 1.196 0.00 0.00 +0.030 A ATOM 48 C LIG 1 -8.044 0.552 1.014 0.00 0.00 +0.029 A ATOM 49 C LIG 1 -9.415 0.407 0.876 0.00 0.00 -0.016 A ATOM 50 C LIG 1 -10.225 -0.824 0.653 0.00 0.00 +0.144 C ATOM 51 N LIG 1 -11.591 -0.320 0.685 0.00 0.00 -0.282 N ATOM 52 C LIG 1 -11.630 1.065 0.741 0.00 0.00 +0.248 C ATOM 53 O LIG 1 -12.593 1.800 0.646 0.00 0.00 -0.270 OA ATOM 54 C LIG 1 -10.246 1.520 0.920 0.00 0.00 +0.042 A ATOM 55 C LIG 1 -9.766 2.800 1.104 0.00 0.00 +0.015 A ATOM 56 C LIG 1 -8.383 2.950 1.250 0.00 0.00 +0.024 A BRANCH 51 57 ATOM 57 C LIG 1 -12.718 -1.161 0.297 0.00 0.00 +0.163 C ATOM 58 C LIG 1 -12.966 -1.095 -1.218 0.00 0.00 +0.240 C ATOM 59 O LIG 1 -12.072 -0.923 -2.046 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 -14.251 -1.365 -1.631 0.00 0.00 -0.255 N ATOM 61 H LIG 1 -14.404 -1.354 -2.630 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 -15.317 -1.762 -0.864 0.00 0.00 +0.219 C ATOM 63 O LIG 1 -16.372 -2.114 -1.383 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 -15.091 -1.831 0.628 0.00 0.00 +0.098 C ATOM 65 C LIG 1 -14.005 -0.861 1.066 0.00 0.00 +0.041 C ENDBRANCH 51 57 ENDBRANCH 43 47 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11