253959
  -OEChem-05221314383D

 31 33  0     1  0  0  0  0  0999 V2000
    0.2088   -0.8242   -0.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4787    2.6467   -0.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435    0.3998   -0.2910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0869    1.3554    0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750    1.7319    0.5906 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1858    0.5117    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5669   -0.6757   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115    0.0564   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844    0.5534    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337   -1.8083   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3958   -1.0466    0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769    0.8433   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485   -0.5751    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7230   -1.7561   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476   -1.3631    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3288    0.5269   -0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140   -0.5763    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967    0.8549   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116    2.2566    0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826    0.8599    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621    2.2236    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865    1.4660    0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544   -2.7340   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6640   -1.6676    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6892    1.7064   -1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148    2.8891   -0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4310   -0.5335    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175   -2.6359   -0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0480   -2.2202    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0814    1.1399   -1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7665   -0.8222    0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
253959

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
5
1
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.68
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.15
28 0.15
29 0.15
3 0.42
30 0.15
31 0.15
5 0.42
6 -0.14
7 0.08
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 donor
6 1 3 4 5 6 7 rings
6 6 7 9 10 13 14 rings
6 8 11 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0003E00700000002

> <PUBCHEM_MMFF94_ENERGY>
52.0792

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.476

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18334851753772122997
11471102 20 18342173379899248412
11543360 7 16950577587763856174
11615757 297 17917996100518594923
116883 192 18337390422651377500
11796584 16 17458338598706427570
12032990 46 18340489980495050838
12236239 1 16702301265437537703
12616999 72 18333740139000035340
13134695 92 17989478623989478296
13140716 1 18055624273317577674
13296908 3 18410293596959923315
13571099 22 18413669106094039000
13675066 3 18272081721104744065
14115302 16 17967824842007583167
14252887 29 17846785074821207734
14386348 63 18409167705585077523
14866123 147 17332530068615925443
15196674 1 18412544288524151792
15219456 202 18336543910588139897
15375358 24 18410289207376830834
15653759 3 18187644721612993193
16945 1 17988636411457665792
17804303 29 18260269646650410407
17834074 16 18335702758375744635
18186145 218 18113611279605437225
18785283 64 18118966025592196192
19141452 34 18412267272604949611
200 152 17917987283314622567
20201158 50 18410575076168330347
20279233 1 18408324380298474563
20645477 70 18272929401546415542
20671657 53 18339930324464969464
21267235 1 18343028757249556662
22094290 60 17603303726528992045
221490 88 18263370342001755579
2215653 11 18410285892321214767
23175994 123 18343023272454863841
23184049 59 17988924461586357502
23402539 116 18341322323840707678
23557571 272 17749102279438772132
23559900 14 18335698329968887962
26918003 58 18411416189620661402
2748010 2 18199462165420018620
2871803 45 18338235960304761718
4214541 1 18409166589378727773
474 4 16484978488381421352
4921388 177 16515698757604853091
5104073 3 18341048532106484905
7364860 26 18339643472437624256
81228 2 17909844136595151368
8809292 202 18260833721685082779
9709674 26 18189899884528950947

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
8.87
1.97
0.84
3.8
0.49
-0.03
-2.86
0.26
-1.21
0.03
0.31
0.05
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
741.054

> <PUBCHEM_SHAPE_VOLUME>
181.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$