REMARK Name = BDB037989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.153 -0.668 -2.353 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -0.256 -0.806 -2.679 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.980 0.511 -2.389 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.634 1.121 -1.018 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.306 0.220 -0.205 0.00 0.00 +0.024 C ATOM 6 C LIG 1 1.530 -0.196 -1.025 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.276 -2.154 -3.301 0.00 0.00 +0.147 A ATOM 8 C LIG 1 3.903 -2.970 -4.360 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.018 -3.920 -5.262 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.569 -2.975 -4.676 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.647 -2.240 -4.026 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.068 -1.469 -3.011 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.359 -1.423 -2.631 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.644 -2.118 -2.916 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.230 -2.102 -3.746 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 10.323 0.337 0.142 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.625 0.576 1.452 0.00 0.00 +0.293 A ATOM 18 O LIG 1 10.261 1.084 2.378 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.288 0.198 1.544 0.00 0.00 -0.308 N ATOM 20 C LIG 1 7.595 0.410 2.806 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.587 -0.375 0.439 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.261 -0.566 -0.775 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.597 -1.135 -1.874 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.247 -1.503 -1.802 0.00 0.00 +0.033 A ATOM 25 C LIG 1 5.590 -1.323 -0.583 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.245 -0.763 0.522 0.00 0.00 +0.028 A ATOM 27 C LIG 1 9.659 -0.174 -0.900 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 11.640 0.738 -0.010 0.00 0.00 -0.474 OA BRANCH 28 29 ATOM 29 C LIG 1 12.561 -0.090 0.717 0.00 0.00 +0.256 C ATOM 30 C LIG 1 13.260 -1.011 -0.277 0.00 0.00 +0.062 C BRANCH 29 34 ATOM 31 C LIG 1 13.761 2.625 3.099 0.00 0.00 +0.128 C ATOM 32 N LIG 1 12.998 1.638 2.386 0.00 0.00 -0.315 N ATOM 33 H LIG 1 11.977 1.661 2.444 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 13.572 0.823 1.432 0.00 0.00 +0.253 C ATOM 35 O LIG 1 14.780 0.808 1.205 0.00 0.00 -0.272 OA ENDBRANCH 29 34 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 36 ATOM 36 C LIG 1 -1.859 1.596 -0.199 0.00 0.00 +0.088 C BRANCH 36 37 ATOM 37 N LIG 1 -2.584 0.573 0.570 0.00 0.00 -0.299 NA ATOM 38 C LIG 1 -3.482 1.181 1.582 0.00 0.00 +0.103 C ATOM 39 C LIG 1 -4.990 1.187 1.232 0.00 0.00 +0.120 C ATOM 40 N LIG 1 -5.474 -0.178 0.969 0.00 0.00 -0.327 N ATOM 41 C LIG 1 -4.473 -1.129 0.451 0.00 0.00 +0.120 C ATOM 42 C LIG 1 -3.329 -0.380 -0.278 0.00 0.00 +0.103 C BRANCH 40 43 ATOM 43 C LIG 1 -6.819 -0.503 1.020 0.00 0.00 +0.031 A ATOM 44 C LIG 1 -7.818 0.488 0.999 0.00 0.00 +0.037 A ATOM 45 C LIG 1 -9.146 0.103 1.048 0.00 0.00 +0.051 A ATOM 46 C LIG 1 -10.364 0.909 1.013 0.00 0.00 +0.255 C ATOM 47 N LIG 1 -11.415 0.038 1.115 0.00 0.00 -0.222 N ATOM 48 C LIG 1 -10.985 -1.261 1.140 0.00 0.00 +0.254 C ATOM 49 O LIG 1 -11.643 -2.283 1.174 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 -10.379 2.119 0.893 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 -9.525 -1.219 1.122 0.00 0.00 +0.050 A ATOM 52 C LIG 1 -8.596 -2.232 1.155 0.00 0.00 +0.015 A ATOM 53 C LIG 1 -7.244 -1.858 1.107 0.00 0.00 +0.024 A BRANCH 47 54 ATOM 54 C LIG 1 -12.817 0.396 0.965 0.00 0.00 +0.171 C ATOM 55 C LIG 1 -13.115 0.675 -0.512 0.00 0.00 +0.240 C ATOM 56 O LIG 1 -12.435 0.246 -1.442 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -14.259 1.401 -0.761 0.00 0.00 -0.255 N ATOM 58 H LIG 1 -14.475 1.565 -1.735 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 -15.080 2.018 0.150 0.00 0.00 +0.219 C ATOM 60 O LIG 1 -16.062 2.658 -0.216 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -14.751 1.811 1.611 0.00 0.00 +0.098 C ATOM 62 C LIG 1 -13.262 1.580 1.818 0.00 0.00 +0.041 C ENDBRANCH 47 54 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 10