6732
 OpenBabel05082101303D

 31 32  0  0  0  0  0  0  0  0999 V2000
   -1.7946   -1.6292    0.9769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552    2.0378   -0.3699 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752   -2.6075   -0.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9787    0.3028    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -0.3986   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776   -0.6551    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802    0.9453   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490   -1.3938   -0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0244    0.8641   -1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8662    1.4472    1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2798   -0.4704    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019    0.7182   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753   -0.6459   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876    1.6518    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463   -1.1358    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807    1.1749    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0574   -0.2058    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308   -0.4694   -1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139    1.5287   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0610    0.0533   -2.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9434    1.4486   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016    2.3781    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047    1.1862    1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8434    1.6971    1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3052   -0.8525    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3739   -1.3329   -0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1627    0.1627    0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771    2.7150    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -2.1980    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5849    1.8772    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0715   -0.5506    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6732

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
12 0.09
13 0.09
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.57
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 0.06
5 0.18
6 0.45
7 0.42
8 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 anion
4 4 9 10 11 hydrophobe
5 5 7 8 12 13 rings
6 12 13 14 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>
3

>  <PUBCHEM_CONFORMER_ID>
00001A4C00000002

>  <PUBCHEM_MMFF94_ENERGY>
53.5498

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.605

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408318865402224069
10967382 1 18411136935431972126
1100329 8 14301612626026891106
11132069 177 18409443687309016664
11471102 20 18411694375016192820
11543360 7 15338547349389649196
12011746 2 18409449172024328548
12236239 1 17561359587296874229
12251169 10 18408324410225816386
12382932 28 18408044026123300240
124424 183 17894625937746378707
12491281 212 18201442471312609177
13140716 1 18410012165033034738
13380535 76 18410013243038417627
13581323 91 17313106358245036095
14144814 61 18411700963184957360
15196674 1 18410856542465377064
15219456 202 18334571317723570597
15309172 13 18413102866364513126
15536298 74 18201722829835193126
15653759 3 17531247240445017685
15775835 57 17775284984248417793
15848702 151 17488469576852029214
16945 1 18266462014058893142
17804303 29 18337395933452607590
18186145 218 18343585131449500004
19049666 15 17971754372206264775
200 152 18201428204159102927
20528008 55 18409162220848355097
21267235 1 18410583889425475330
21524375 3 18343300392102725302
22854114 59 18410856572730439281
23184049 59 18412262848107626604
2334 1 18265897037023384894
23402539 116 18341886412139427303
23463225 33 18407760348044767812
23493267 7 17749660805649672632
23559900 14 18261668161106330122
2748010 2 18337961180870725494
5104073 3 18410575054672226801
633830 44 18060427888947647316
69090 78 18410289250711664515
7364860 26 18129104407415594782
84936 31 16485854584448119998
8809292 202 18186806880572580450
9709674 26 18410860944907400543

>  <PUBCHEM_SHAPE_MULTIPOLES>
332.24
6.95
2
0.92
0.08
0.34
-0.03
-1.03
1.22
-0.35
0
0.63
-0.11
0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
721.428

>  <PUBCHEM_SHAPE_VOLUME>
183.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
