3745
  -OEChem-04242421143D

 37 39  0     0  0  0  0  0  0999 V2000
    0.5897    0.3292    0.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1246    0.6640    0.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004   -3.7023   -0.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625   -1.6811   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259   -0.3064    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    1.7029   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202   -0.1052    0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7559    0.4842    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299   -0.4300   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265   -2.2751    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4458   -2.4911   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549   -1.4818    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288   -1.7597   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    0.3520   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461    3.0463    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151    1.4505   -1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722   -0.2349    0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836    1.6824   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554    0.5037    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669    2.4210   -0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3527    1.8316   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119    1.7164   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400    1.5535    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508   -3.3447   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1392   -1.9423    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204   -2.3491   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5394    3.8694   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3747    3.2148    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0954    3.0801    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9450    2.2292   -1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7087    0.4812   -1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5246    1.4125   -0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120   -1.2592    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0759    2.1645   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2780    0.0469    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656    3.4545   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2738    2.4070   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3745

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
14
3
12
10
9
11
13
7
5
6
2
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.16
10 -0.15
11 0.47
12 -0.15
13 -0.14
14 0.03
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.57
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 0.09
5 0.08
6 0.28
7 0.08
8 -0.15
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 6 15 16 hydrophobe
6 1 4 5 9 11 13 rings
6 14 17 18 19 20 21 rings
6 4 5 7 8 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00000EA100000001

> <PUBCHEM_MMFF94_ENERGY>
68.5829

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.55

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18408885157072089297
10411042 1 17402894917280065230
10498660 4 18341620334029940752
12107183 9 18262788576561592946
12173636 292 18267865167089990334
12390115 104 18270137793057623441
12403259 118 18187925144243881024
12422481 6 17385723564894232205
12769317 202 18268700637113906953
13103583 49 11386370284192831461
13540713 4 18265071171143564635
13785724 45 17904195933085714650
14123255 352 18408040714830368725
14123255 52 18411139129843710213
14508225 48 17480008040371010391
14767858 380 18271508872158989365
14790565 3 18337676411907598492
14848178 96 18340768143936269673
15042514 8 17906460178970902683
15188451 53 14779844801387592721
15196674 1 18410857693943899810
17834072 32 18410013238600921548
18222031 100 11025799850629933017
20157964 124 18337948970864258917
20554085 129 17916281914593518098
20715895 44 18337669702820684945
21033648 29 18270391810651698872
21279426 13 18343032068991037142
22182313 1 18197804200242884023
23227448 37 18411138069292802061
23402539 116 18272365416954002220
23559900 14 18130234783353528142
2838139 119 18261664892525682325
335352 9 18410575051231996150
350125 39 18267871764613184185
394222 165 18263077738796709571
4214541 1 18337673121946520216
474 4 18410573942407565059
5104073 3 18260830392911063354
53917941 68 18200578310934042134
59755656 215 18341055095528649686
6327066 14 18335133194262748501
6328613 192 18261401100483327788
633830 44 18343021060319918590
7064713 232 18408322220109519868
7808743 9 18410855503083363168
9981440 41 18408887351827206723

> <PUBCHEM_SHAPE_MULTIPOLES>
414.56
11.85
3.43
0.75
0.73
1.01
0.04
-11.3
0.41
-1.33
0.41
-0.27
-0.13
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
904.731

> <PUBCHEM_SHAPE_VOLUME>
225.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$