REMARK Name = BDB010642 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.587 0.334 -1.460 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.634 0.293 -0.805 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -0.969 1.589 -0.470 0.00 0.00 +0.115 A ATOM 4 C LIG 1 0.154 2.321 -0.829 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.302 3.638 -0.621 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 -0.753 4.194 -0.018 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -1.901 3.580 0.343 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 -2.045 2.257 0.102 0.00 0.00 +0.102 A ATOM 9 N LIG 1 1.080 1.548 -1.456 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 4.808 -0.247 -3.201 0.00 0.00 +0.040 C ATOM 11 C LIG 1 3.305 0.005 -3.088 0.00 0.00 +0.140 C ATOM 12 C LIG 1 2.625 -0.920 -2.026 0.00 0.00 +0.135 C ATOM 13 N LIG 1 1.123 -0.777 -2.045 0.00 0.00 -0.289 N ATOM 14 C LIG 1 0.635 -0.998 -3.435 0.00 0.00 +0.136 C ATOM 15 C LIG 1 1.346 -0.067 -4.432 0.00 0.00 +0.179 C ATOM 16 O LIG 1 2.765 -0.268 -4.408 0.00 0.00 -0.373 OA BRANCH 12 17 ATOM 17 C LIG 1 3.190 -0.892 -0.611 0.00 0.00 -0.025 A ATOM 18 C LIG 1 3.330 -2.098 0.100 0.00 0.00 +0.005 A ATOM 19 C LIG 1 3.851 -2.111 1.396 0.00 0.00 +0.000 A ATOM 20 C LIG 1 4.233 -0.920 2.006 0.00 0.00 +0.000 A ATOM 21 C LIG 1 4.095 0.285 1.321 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.578 0.298 0.024 0.00 0.00 +0.005 A ENDBRANCH 12 17 ENDBRANCH 1 13 BRANCH 6 23 ATOM 23 C LIG 1 -0.667 5.638 0.278 0.00 0.00 +0.287 A ATOM 24 O LIG 1 0.485 6.255 -0.095 0.00 0.00 -0.385 OA ATOM 25 C LIG 1 0.305 7.546 0.287 0.00 0.00 +0.436 A ATOM 26 O LIG 1 1.103 8.454 0.140 0.00 0.00 -0.221 OA ATOM 27 N LIG 1 -0.935 7.610 0.857 0.00 0.00 -0.208 N ATOM 28 H LIG 1 -1.362 8.442 1.242 0.00 0.00 +0.195 HD ATOM 29 N LIG 1 -1.553 6.400 0.853 0.00 0.00 -0.127 NA ENDBRANCH 6 23 BRANCH 8 30 ATOM 30 C LIG 1 -3.340 1.686 0.434 0.00 0.00 +0.022 A ATOM 31 C LIG 1 -4.197 1.163 -0.544 0.00 0.00 +0.033 A ATOM 32 C LIG 1 -5.432 0.635 -0.176 0.00 0.00 +0.060 A ATOM 33 CL LIG 1 -6.478 -0.033 -1.360 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 -5.789 0.653 1.162 0.00 0.00 +0.130 A ATOM 35 N LIG 1 -5.003 1.164 2.138 0.00 0.00 -0.261 NA ATOM 36 C LIG 1 -3.812 1.683 1.748 0.00 0.00 +0.120 A ENDBRANCH 8 30 BRANCH 2 37 ATOM 37 C LIG 1 -1.389 -0.917 -0.522 0.00 0.00 +0.128 C BRANCH 37 38 ATOM 38 C LIG 1 -1.496 -1.287 0.972 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -0.153 -1.739 1.578 0.00 0.00 +0.005 C ATOM 40 C LIG 1 0.023 -3.253 1.533 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -1.074 -3.987 2.328 0.00 0.00 -0.014 C ATOM 42 C LIG 1 -0.594 -4.354 3.733 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -2.382 -3.182 2.409 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -2.597 -2.353 1.149 0.00 0.00 +0.005 C ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 6