REMARK Name = BDB038263 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.644 0.057 -2.764 0.00 0.00 -0.300 N ATOM 2 C LIG 1 0.206 -0.191 -2.801 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.354 -0.209 -1.386 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.262 -1.350 -0.552 0.00 0.00 +0.006 C ATOM 5 C LIG 1 1.709 -1.659 -0.990 0.00 0.00 +0.024 C ATOM 6 C LIG 1 2.408 -0.457 -1.624 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.936 2.683 -3.635 0.00 0.00 +0.147 A ATOM 8 C LIG 1 3.115 3.594 -4.282 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 3.682 5.082 -4.935 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 1.798 3.234 -4.408 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.289 2.079 -3.934 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.123 1.252 -3.287 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.429 1.534 -3.136 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.319 2.991 -3.471 0.00 0.00 -0.298 N ATOM 15 H LIG 1 5.648 3.516 -4.278 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 7.757 -1.222 0.285 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.199 -1.037 -0.128 0.00 0.00 +0.294 A ATOM 18 O LIG 1 10.062 -1.687 0.468 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 9.489 -0.163 -1.185 0.00 0.00 -0.303 N ATOM 20 C LIG 1 8.467 0.670 -1.754 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.144 0.506 -1.328 0.00 0.00 +0.004 A ATOM 22 C LIG 1 6.105 1.279 -1.876 0.00 0.00 +0.033 A ATOM 23 C LIG 1 6.337 2.211 -2.886 0.00 0.00 +0.033 A ATOM 24 C LIG 1 7.666 2.424 -3.261 0.00 0.00 +0.025 A ATOM 25 C LIG 1 8.713 1.666 -2.709 0.00 0.00 +0.028 A ATOM 26 C LIG 1 6.811 -0.479 -0.306 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 10.886 -0.085 -1.667 0.00 0.00 +0.085 C ATOM 28 C LIG 1 11.796 0.633 -0.667 0.00 0.00 +0.030 C ATOM 29 C LIG 1 11.463 -1.452 -2.071 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 7.538 -2.178 1.259 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 6.224 -2.631 1.535 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 3.973 -1.895 4.519 0.00 0.00 +0.128 C ATOM 33 N LIG 1 4.670 -2.544 3.434 0.00 0.00 -0.316 N ATOM 34 H LIG 1 4.908 -3.522 3.554 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 5.425 -1.794 2.549 0.00 0.00 +0.250 C ATOM 36 O LIG 1 5.422 -0.565 2.558 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 0.170 -1.047 0.964 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 -1.203 -0.736 1.367 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 -2.093 -1.889 1.435 0.00 0.00 +0.085 C ATOM 40 C LIG 1 -3.548 -1.402 1.370 0.00 0.00 +0.024 C ATOM 41 C LIG 1 -3.766 -0.016 2.047 0.00 0.00 -0.010 C ATOM 42 C LIG 1 -5.213 0.120 2.576 0.00 0.00 +0.112 C ATOM 43 N LIG 1 -5.980 0.579 1.416 0.00 0.00 -0.329 N ATOM 44 C LIG 1 -5.104 1.074 0.357 0.00 0.00 +0.106 C ATOM 45 C LIG 1 -3.727 1.133 1.017 0.00 0.00 +0.027 C ATOM 46 C LIG 1 -2.709 0.167 3.148 0.00 0.00 +0.024 C ATOM 47 C LIG 1 -1.270 0.051 2.602 0.00 0.00 +0.085 C BRANCH 43 48 ATOM 48 C LIG 1 -7.330 0.386 1.250 0.00 0.00 +0.030 A ATOM 49 C LIG 1 -7.950 0.509 0.002 0.00 0.00 +0.025 A ATOM 50 C LIG 1 -9.324 0.281 -0.182 0.00 0.00 +0.025 A ATOM 51 C LIG 1 -10.154 -0.057 0.886 0.00 0.00 +0.038 A ATOM 52 C LIG 1 -9.555 -0.147 2.147 0.00 0.00 +0.025 A ATOM 53 C LIG 1 -8.173 0.060 2.318 0.00 0.00 +0.025 A BRANCH 51 54 ATOM 54 N LIG 1 -11.559 -0.291 0.698 0.00 0.00 -0.255 N ATOM 55 C LIG 1 -12.064 -0.812 -0.498 0.00 0.00 +0.313 C ATOM 56 O LIG 1 -11.423 -1.111 -1.502 0.00 0.00 -0.252 OA ATOM 57 N LIG 1 -13.424 -1.016 -0.522 0.00 0.00 -0.240 N ATOM 58 H LIG 1 -13.781 -1.414 -1.380 0.00 0.00 +0.159 HD ATOM 59 C LIG 1 -14.352 -0.433 0.291 0.00 0.00 +0.222 C ATOM 60 O LIG 1 -15.551 -0.480 0.034 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -13.808 0.343 1.448 0.00 0.00 +0.115 C ATOM 62 C LIG 1 -12.459 -0.221 1.843 0.00 0.00 +0.124 C ENDBRANCH 51 54 ENDBRANCH 43 48 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11