REMARK Name = BDB048177 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.501 0.249 0.048 0.00 0.00 +0.056 A ATOM 2 C LIG 1 0.295 1.524 0.631 0.00 0.00 +0.051 A ATOM 3 C LIG 1 1.399 2.354 0.856 0.00 0.00 +0.026 A ATOM 4 C LIG 1 2.682 1.932 0.505 0.00 0.00 +0.017 A ATOM 5 C LIG 1 2.884 0.673 -0.080 0.00 0.00 +0.061 A ATOM 6 C LIG 1 1.786 -0.169 -0.307 0.00 0.00 +0.040 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.029 1.911 0.954 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -1.252 2.194 2.395 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -1.642 3.667 2.653 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -2.844 4.099 1.907 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -2.932 5.556 1.871 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -2.889 3.509 0.550 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -1.538 2.961 0.038 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 1 15 ATOM 14 C LIG 1 -0.777 -1.798 -0.644 0.00 0.00 +0.250 C ATOM 15 N LIG 1 -0.661 -0.532 -0.123 0.00 0.00 -0.280 N ATOM 16 H LIG 1 -1.495 -0.043 0.201 0.00 0.00 +0.155 HD ATOM 17 O LIG 1 0.134 -2.505 -1.059 0.00 0.00 -0.270 OA BRANCH 14 22 ATOM 18 C LIG 1 -5.822 -1.677 -1.452 0.00 0.00 +0.048 C ATOM 19 C LIG 1 -4.558 -2.336 -0.977 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -3.303 -1.702 -1.050 0.00 0.00 +0.059 A ATOM 21 CL LIG 1 -3.208 -0.115 -1.746 0.00 0.00 -0.082 Cl ATOM 22 C LIG 1 -2.148 -2.375 -0.611 0.00 0.00 +0.057 A ATOM 23 C LIG 1 -2.245 -3.690 -0.121 0.00 0.00 +0.040 A ATOM 24 C LIG 1 -3.482 -4.318 0.001 0.00 0.00 +0.061 A ATOM 25 C LIG 1 -4.617 -3.641 -0.467 0.00 0.00 +0.148 A ATOM 26 F LIG 1 -5.803 -4.270 -0.406 0.00 0.00 -0.203 F BRANCH 24 27 ATOM 27 N LIG 1 -3.553 -5.666 0.378 0.00 0.00 -0.356 N ATOM 28 H LIG 1 -4.485 -5.955 0.669 0.00 0.00 +0.142 HD ATOM 29 H LIG 1 -2.821 -5.979 1.007 0.00 0.00 +0.142 HD ENDBRANCH 24 27 ENDBRANCH 14 22 ENDBRANCH 1 15 BRANCH 5 30 ATOM 30 C LIG 1 4.280 0.288 -0.429 0.00 0.00 +0.344 C ATOM 31 O LIG 1 5.246 0.984 -0.152 0.00 0.00 -0.245 OA BRANCH 30 32 ATOM 32 O LIG 1 4.284 -0.927 -1.088 0.00 0.00 -0.422 OA BRANCH 32 33 ATOM 33 C LIG 1 5.531 -1.423 -1.494 0.00 0.00 +0.132 A ATOM 34 C LIG 1 6.362 -0.704 -2.352 0.00 0.00 +0.046 A ATOM 35 C LIG 1 7.567 -1.270 -2.768 0.00 0.00 +0.004 A ATOM 36 C LIG 1 7.923 -2.551 -2.341 0.00 0.00 +0.000 A ATOM 37 C LIG 1 7.073 -3.272 -1.500 0.00 0.00 +0.004 A ATOM 38 C LIG 1 5.868 -2.711 -1.079 0.00 0.00 +0.046 A ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 5 30 TORSDOF 7