5317742
  -OEChem-03242303113D

 48 51  0     1  0  0  0  0  0999 V2000
   -1.5677   -0.7326   -1.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378    2.2008    1.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062    1.7619   -1.8182 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385    1.5975    1.4472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473   -3.6015    1.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071    1.3450   -0.7936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3634    0.7066   -1.4473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1863    0.1470   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447    2.5191    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842    0.9843   -0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615   -0.9931   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0934    1.6951    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    0.5018   -1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125    0.0483    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3200    0.7086   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297   -2.2612   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874    1.8833    1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940    1.3942    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952   -1.2236    1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585   -2.3714    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    0.1970   -1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9224   -1.2091   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327   -1.7623   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953    0.5987    2.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3756   -3.1761    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3860   -0.9583   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419    1.0693   -2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119    3.3825   -0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1276    2.8660    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559   -0.0449   -2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7176    0.9309    1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808    2.4819   -2.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310   -3.1417   -0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    2.4203    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3985   -1.3130    1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467    0.2009   -2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081    0.8992   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583   -1.8558   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0679   -3.4936    1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8846    0.5050    2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567   -0.3777    2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597    0.9183    3.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -3.1875    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9456   -3.7246   -0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358   -3.7131    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1231   -1.5592   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8251   -0.6734    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2378   -0.0538   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 32  1  0  0  0  0
  4 18  1  0  0  0  0
  4 24  1  0  0  0  0
  5 20  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 19  2  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5317742

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
26
9
21
2
4
20
14
27
16
18
25
5
6
28
10
8
23
24
22
7
11
3
17
12
19
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.36
10 -0.14
11 0.08
12 0.08
13 -0.15
14 -0.15
15 -0.14
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.36
20 0.08
21 0.28
22 -0.29
23 -0.28
24 0.28
25 0.14
26 0.14
3 -0.68
30 0.15
31 0.15
32 0.4
33 0.15
34 0.15
35 0.15
38 0.15
39 0.45
4 -0.36
5 -0.53
6 0.42
7 0.42
8 -0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 donor
3 23 25 26 hydrophobe
5 1 6 7 8 11 rings
6 10 12 13 15 17 18 rings
6 2 6 7 9 10 12 rings
6 8 11 14 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0051246E00000001

> <PUBCHEM_MMFF94_ENERGY>
89.417

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.215

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17554889867722122416
10498660 4 8934732101280561702
10928967 22 18343027726304983958
1100329 8 16830954820086858557
11135609 12 18411139151772461680
11552529 35 17343782874563121895
11578080 2 17026252695870699021
117089 54 17826255135036127155
11796584 16 18189049799053325854
12422481 6 16415208827843555208
12549972 3 18129926923606793521
12633257 1 16558750130910721334
12714826 92 18260542368573793573
12760667 363 18411703188400302375
12892183 10 17773324641427083961
13103583 49 17987821681683817219
13140716 1 17560794472305389604
13911852 28 18266182919143755327
13965767 371 13182483026572825712
14251751 18 18335425655913280630
14251764 30 17896619447165581619
14420673 8 18267030465982179742
14739800 52 11167943507283892630
14950920 106 17560812077324186155
15510800 12 18190737725142810683
15575132 122 9294414236711642674
17349148 13 14562794574334632004
1813 80 17823135799462556029
19784866 135 18412832369223886865
20775530 9 18262516008656477011
23559900 14 18410849950160394572
316301 35 18409729582276950354
3380486 145 17773861172900024077
3472631 163 10735890430250210155
484985 159 18339086982373128595
5104073 3 18060144240606520568
5486654 36 18129949962280549128
59755656 520 18191302685657651029
633830 44 15647350606252232716
6371380 46 18127691526579445897
7970288 3 18044104681251479403
8863177 126 18412830217857228274
9849439 229 11526857122604992851

> <PUBCHEM_SHAPE_MULTIPOLES>
505.72
11.95
3.25
1.63
11.4
2.07
-0.36
9.88
-1.31
-1.31
-0.94
0.18
-0.46
2.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1114.127

> <PUBCHEM_SHAPE_VOLUME>
272.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$