262406
  -OEChem-04252412373D

 24 25  0     0  0  0  0  0  0999 V2000
   -5.6631    0.9654    0.0050 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5718   -2.5035   -0.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054    1.5112    0.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980    1.6317    0.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677   -0.4271   -0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    1.5521    0.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672   -0.5706   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283   -0.7525   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -1.2945   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4730   -1.2801   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658    0.9120    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701   -0.5319    1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523   -0.4716   -1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612    0.9661    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669   -0.0181    1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490    0.0422   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063    0.2690    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729   -2.3818   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826   -0.7515    2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510   -0.6441   -2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822   -0.8705   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748    2.5683    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7649    0.1530    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7331    0.2607   -2.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  2  0  0  0  0
 13 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
262406

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.11
10 0.62
11 0.62
12 -0.15
13 -0.15
14 0.69
15 -0.15
16 -0.15
17 0.11
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.37
22 0.37
23 0.15
24 0.15
3 -0.57
4 -0.57
5 -0.49
6 -0.49
7 0.03
8 0.03
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 5 6 7 10 11 14 rings
6 8 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0004010600000001

> <PUBCHEM_MMFF94_ENERGY>
48.3299

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.636

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18411134749325435830
11471102 20 18410573985462681046
11543360 7 15482393174486460288
12236239 1 17775284954632033151
13581323 91 14851601085571982723
14993402 34 17489870448991247133
15219456 202 18114183042393984515
15342168 16 18262524800475026981
15375358 24 18186800296387507696
15653759 3 17167582704474625633
15775835 57 18202283623720293653
16945 1 18411136952759540774
17834072 33 18343579664272727759
1813 80 17699581238350758166
18186145 218 18335138674276793646
18785283 64 17533234178437578997
19049666 15 17677605354853075415
19784866 34 18340202016002123464
20279233 1 17894914039841958835
20645476 183 17703502285904101567
20645477 56 17894348886997348743
20645477 70 18340485569205286270
22854114 59 18113901563544163259
23048698 100 18201722825477013315
23402539 116 15051739668623237833
23402655 69 18272930527123038037
23557571 272 16732983072511468414
23559900 14 17240772731086389170
25 1 18408881867011063470
2838139 119 18050280372399119629
296302 2 18333731342289853833
34934 24 18413103987414170346
4072396 5 18337658768524325104
474 4 18339924921496565368
5104073 3 18335698368634299907
602551 16 16153720867823067833
77492 1 17704070677211899055
8272917 22 18342460292252204863

> <PUBCHEM_SHAPE_MULTIPOLES>
328.22
9.41
1.71
0.96
4.15
0.18
0
-3.52
0.04
-1.93
0.01
0.96
0.1
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
697.076

> <PUBCHEM_SHAPE_VOLUME>
186.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$