REMARK Name = BDB037995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.563 -2.662 2.095 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -0.361 -3.472 2.264 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.806 -2.903 1.449 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.352 -2.664 0.002 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.872 -1.724 -0.064 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.480 -1.439 1.310 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.109 -3.205 2.143 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -5.205 -4.462 2.721 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -6.699 -5.275 2.980 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -4.018 -5.049 3.081 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.814 -4.476 2.889 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.785 -3.264 2.312 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.907 -2.622 1.948 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.299 -2.517 1.790 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.949 -3.150 1.336 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -9.454 2.175 -0.565 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -8.508 3.276 -0.141 0.00 0.00 +0.293 A ATOM 18 O LIG 1 -8.809 4.450 -0.376 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -7.336 2.914 0.518 0.00 0.00 -0.308 N ATOM 20 C LIG 1 -6.413 3.969 0.907 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -7.034 1.558 0.833 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -7.926 0.553 0.448 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.655 -0.791 0.758 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.491 -1.165 1.446 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -5.625 -0.147 1.849 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -5.881 1.193 1.537 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -9.148 0.900 -0.275 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 -10.583 2.606 -1.234 0.00 0.00 -0.476 OA BRANCH 28 29 ATOM 29 C LIG 1 -11.627 1.706 -1.581 0.00 0.00 +0.236 C ATOM 30 C LIG 1 -12.872 2.570 -1.766 0.00 0.00 +0.060 C BRANCH 29 32 ATOM 31 C LIG 1 -12.466 0.044 -3.401 0.00 0.00 +0.090 C ATOM 32 C LIG 1 -11.340 0.889 -2.857 0.00 0.00 +0.170 C ATOM 33 O LIG 1 -10.235 0.860 -3.402 0.00 0.00 -0.294 OA ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 34 ATOM 34 C LIG 1 1.472 -2.263 -0.983 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 2.001 -0.893 -0.865 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 2.667 -0.476 -2.123 0.00 0.00 +0.103 C ATOM 37 C LIG 1 4.151 -0.889 -2.249 0.00 0.00 +0.120 C ATOM 38 N LIG 1 4.949 -0.373 -1.122 0.00 0.00 -0.327 N ATOM 39 C LIG 1 4.185 0.141 0.026 0.00 0.00 +0.120 C ATOM 40 C LIG 1 2.934 -0.742 0.280 0.00 0.00 +0.103 C BRANCH 38 41 ATOM 41 C LIG 1 6.309 -0.153 -1.269 0.00 0.00 +0.031 A ATOM 42 C LIG 1 6.984 0.838 -0.535 0.00 0.00 +0.037 A ATOM 43 C LIG 1 8.349 0.989 -0.713 0.00 0.00 +0.051 A ATOM 44 C LIG 1 9.288 1.918 -0.088 0.00 0.00 +0.255 C ATOM 45 N LIG 1 10.522 1.645 -0.617 0.00 0.00 -0.222 N ATOM 46 C LIG 1 10.469 0.594 -1.492 0.00 0.00 +0.254 C ATOM 47 O LIG 1 11.376 0.065 -2.106 0.00 0.00 -0.270 OA ATOM 48 O LIG 1 8.978 2.753 0.741 0.00 0.00 -0.270 OA ATOM 49 C LIG 1 9.069 0.188 -1.575 0.00 0.00 +0.050 A ATOM 50 C LIG 1 8.464 -0.798 -2.318 0.00 0.00 +0.015 A ATOM 51 C LIG 1 7.080 -0.955 -2.158 0.00 0.00 +0.024 A BRANCH 45 52 ATOM 52 C LIG 1 11.778 2.216 -0.158 0.00 0.00 +0.171 C ATOM 53 C LIG 1 12.160 1.587 1.186 0.00 0.00 +0.240 C ATOM 54 O LIG 1 11.714 0.516 1.595 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 13.106 2.273 1.914 0.00 0.00 -0.255 N ATOM 56 H LIG 1 13.378 1.855 2.794 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 13.605 3.530 1.671 0.00 0.00 +0.219 C ATOM 58 O LIG 1 14.412 4.049 2.438 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 13.168 4.199 0.387 0.00 0.00 +0.098 C ATOM 60 C LIG 1 11.780 3.737 -0.034 0.00 0.00 +0.041 C ENDBRANCH 45 52 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 10