REMARK Name = BDB036074 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.629 -0.180 1.390 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -2.102 -0.216 0.059 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -1.192 -0.169 -1.002 0.00 0.00 +0.028 A ATOM 4 C LIG 1 0.184 -0.104 -0.751 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.644 -0.067 0.567 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -0.257 -0.109 1.638 0.00 0.00 +0.060 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 2.086 -0.086 0.887 0.00 0.00 +0.247 C ATOM 8 N LIG 1 2.928 0.920 0.408 0.00 0.00 -0.294 N ATOM 9 C LIG 1 4.361 0.827 0.764 0.00 0.00 +0.077 C ATOM 10 C LIG 1 5.218 1.597 -0.251 0.00 0.00 +0.022 C ATOM 11 C LIG 1 4.826 3.069 -0.376 0.00 0.00 +0.003 C ATOM 12 C LIG 1 3.342 3.318 -0.102 0.00 0.00 +0.019 C ATOM 13 C LIG 1 2.484 2.086 -0.365 0.00 0.00 +0.108 C ATOM 14 O LIG 1 2.481 -0.995 1.619 0.00 0.00 -0.270 OA BRANCH 9 15 ATOM 15 C LIG 1 4.584 1.271 2.231 0.00 0.00 +0.035 C BRANCH 15 16 ATOM 16 C LIG 1 5.662 0.464 2.957 0.00 0.00 +0.091 C BRANCH 16 17 ATOM 17 C LIG 1 7.021 0.902 2.620 0.00 0.00 -0.097 C ATOM 18 C LIG 1 8.140 1.264 2.377 0.00 0.00 -0.066 C BRANCH 18 19 ATOM 19 C LIG 1 9.476 1.685 2.098 0.00 0.00 +0.030 A ATOM 20 C LIG 1 10.270 0.999 1.197 0.00 0.00 -0.003 A ATOM 21 C LIG 1 9.966 -0.208 0.378 0.00 0.00 +0.146 C ATOM 22 N LIG 1 11.203 -0.408 -0.360 0.00 0.00 -0.282 N ATOM 23 C LIG 1 12.175 0.516 -0.027 0.00 0.00 +0.248 C ATOM 24 O LIG 1 13.310 0.599 -0.450 0.00 0.00 -0.270 OA ATOM 25 C LIG 1 11.574 1.425 0.954 0.00 0.00 +0.043 A ATOM 26 C LIG 1 12.133 2.527 1.575 0.00 0.00 +0.013 A ATOM 27 C LIG 1 11.337 3.220 2.486 0.00 0.00 +0.002 A ATOM 28 C LIG 1 10.019 2.802 2.747 0.00 0.00 +0.017 A BRANCH 22 29 ATOM 29 C LIG 1 11.389 -1.555 -1.241 0.00 0.00 +0.163 C ATOM 30 C LIG 1 11.873 -1.108 -2.624 0.00 0.00 +0.240 C ATOM 31 O LIG 1 11.193 -0.395 -3.364 0.00 0.00 -0.273 OA ATOM 32 N LIG 1 13.139 -1.499 -2.992 0.00 0.00 -0.255 N ATOM 33 H LIG 1 13.457 -1.151 -3.886 0.00 0.00 +0.158 HD ATOM 34 C LIG 1 14.114 -2.046 -2.201 0.00 0.00 +0.219 C ATOM 35 O LIG 1 15.265 -2.168 -2.618 0.00 0.00 -0.275 OA ATOM 36 C LIG 1 13.726 -2.452 -0.799 0.00 0.00 +0.098 C ATOM 37 C LIG 1 12.232 -2.681 -0.654 0.00 0.00 +0.041 C ENDBRANCH 22 29 ENDBRANCH 18 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 5 7 BRANCH 2 38 ATOM 38 N LIG 1 -3.499 -0.349 -0.104 0.00 0.00 -0.281 N ATOM 39 H LIG 1 -3.985 -0.431 0.783 0.00 0.00 +0.155 HD ATOM 40 C LIG 1 -4.228 -0.435 -1.275 0.00 0.00 +0.235 C ATOM 41 O LIG 1 -3.760 -0.315 -2.405 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C LIG 1 -5.704 -0.855 -1.051 0.00 0.00 +0.149 C ATOM 43 C LIG 1 -6.489 -0.077 0.036 0.00 0.00 +0.061 C ATOM 44 C LIG 1 -7.915 0.119 -0.573 0.00 0.00 +0.037 C ATOM 45 C LIG 1 -8.221 1.574 -0.936 0.00 0.00 -0.017 A ATOM 46 C LIG 1 -9.558 1.851 -0.632 0.00 0.00 +0.032 A ATOM 47 C LIG 1 -10.134 3.065 -0.955 0.00 0.00 +0.043 A ATOM 48 C LIG 1 -9.326 4.037 -1.547 0.00 0.00 +0.043 A ATOM 49 C LIG 1 -7.980 3.777 -1.841 0.00 0.00 +0.020 A ATOM 50 CL LIG 1 -9.998 5.571 -1.947 0.00 0.00 -0.083 Cl ATOM 51 N LIG 1 -10.247 0.729 -0.106 0.00 0.00 -0.343 N ATOM 52 H LIG 1 -10.920 1.006 0.608 0.00 0.00 +0.146 HD ATOM 53 C LIG 1 -7.420 2.531 -1.547 0.00 0.00 +0.007 A ATOM 54 C LIG 1 -9.127 -0.094 0.383 0.00 0.00 +0.115 C ATOM 55 C LIG 1 -7.913 -0.718 -1.887 0.00 0.00 +0.068 C ATOM 56 N LIG 1 -6.493 -0.630 -2.278 0.00 0.00 -0.301 NA ATOM 57 H LIG 1 -6.229 -1.280 -3.018 0.00 0.00 +0.123 HD BRANCH 43 58 ATOM 58 C LIG 1 -6.454 -0.726 1.415 0.00 0.00 -0.005 A ATOM 59 C LIG 1 -6.249 0.083 2.548 0.00 0.00 +0.145 A ATOM 60 F LIG 1 -6.067 1.403 2.381 0.00 0.00 -0.204 F ATOM 61 C LIG 1 -6.241 -0.454 3.835 0.00 0.00 +0.076 A ATOM 62 CL LIG 1 -6.000 0.554 5.207 0.00 0.00 -0.081 Cl ATOM 63 C LIG 1 -6.431 -1.821 4.017 0.00 0.00 +0.023 A ATOM 64 C LIG 1 -6.640 -2.642 2.909 0.00 0.00 +0.002 A ATOM 65 C LIG 1 -6.656 -2.100 1.620 0.00 0.00 +0.007 A ENDBRANCH 43 58 BRANCH 55 66 ATOM 66 C LIG 1 -8.342 -2.205 -1.795 0.00 0.00 +0.025 C BRANCH 66 67 ATOM 67 C LIG 1 -9.515 -2.632 -2.724 0.00 0.00 -0.036 C ATOM 68 C LIG 1 -9.803 -4.127 -2.477 0.00 0.00 +0.010 C ATOM 69 C LIG 1 -9.141 -2.451 -4.208 0.00 0.00 +0.010 C ATOM 70 C LIG 1 -10.793 -1.839 -2.413 0.00 0.00 +0.010 C ENDBRANCH 66 67 ENDBRANCH 55 66 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 1 72 ATOM 71 C LIG 1 -2.167 -0.060 3.709 0.00 0.00 +0.277 C ATOM 72 O LIG 1 -2.599 -0.255 2.367 0.00 0.00 -0.493 OA ENDBRANCH 1 72 TORSDOF 12