68148013
  -OEChem-04232410093D

 35 35  0     0  0  0  0  0  0999 V2000
    1.1785   -2.6958    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7376   -0.0404    0.6346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546    1.1074   -0.1993 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263    0.2111    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522   -0.0934   -0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049    0.6632   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668   -0.4684   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1337    0.9803    0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5503    0.4849   -0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968   -1.7525   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915    1.4666    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373    0.1541   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0904   -2.0835    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073   -1.1302    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1958    0.9618    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9772    2.2348   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421   -0.6761    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975    0.9944    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -0.9002   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903    0.7799   -1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6487   -0.1234   -0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932    1.5523   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.0865    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6822    1.7510    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400    1.4873   -0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9847    0.7070   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1399    1.6860    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3929    2.3800   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137   -3.0806    0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0773   -1.4603    0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782    2.0197   -0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   -3.5214    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9296    2.5320   -1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5603    3.0301    0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0234    2.0771    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 32  1  0  0  0  0
  2 15  2  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68148013

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
34
33
25
17
37
20
21
4
18
36
6
22
7
30
9
31
35
10
24
23
32
12
38
2
28
11
26
5
27
3
16
19
29
15
13
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 0.08
12 0.12
13 -0.15
14 -0.15
15 0.57
16 0.06
2 -0.57
25 0.15
29 0.15
3 -0.55
30 0.15
31 0.37
32 0.45
5 0.14
7 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
8

> <PUBCHEM_CONFORMER_ID>
040FDB2D00000001

> <PUBCHEM_MMFF94_ENERGY>
31.7516

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 17988360476951902076
10493431 412 18408886243403299087
12251169 10 17894912949041442132
12390115 104 18341909501308707992
12403259 118 17749117694609231717
12403259 415 18189335671369685796
12596602 18 17530963596726594696
13740256 8 9367337146020614181
14123256 34 9151166588621138664
14251752 14 12319470852389128969
14897335 6 18409451354131809623
15061688 2 18342739598185749022
15209294 21 18409165510761544844
15501527 16 18340487859002908720
15501527 24 12535627189437353832
15536298 74 18266183837944509743
193927 3 11602820164389735240
19784866 240 7997965799749937781
200 152 11455896871103785624
204376 136 18409450284289047631
20645477 56 18411138065092877436
20645477 70 16917080919380206044
212916 134 18341317968769860346
21452121 103 18263642861939784547
21618674 25 18411420579087754731
21637258 2 13118000032489679944
22224240 67 18407761448009979041
23402539 116 18343014523442899956
23403322 49 9151181951924436600
23559900 14 18340506499530115886
2838139 119 17704064093169823160
2916195 48 18272647965303628992
293599 30 18413671314081937968
495365 180 17775000164304930950
5104073 3 18117006494482115449
53917941 68 18338503206191867463
56616090 284 11024108763371562148
58807428 26 17967530155906947906
59682541 35 18337118964371182467
59682541 52 16701750332861081932
7364860 26 18196375814289615446
77188 2 17259060693042693838

> <PUBCHEM_SHAPE_MULTIPOLES>
312.55
11.96
2.23
0.81
10.19
0.91
0.04
-10.65
-2.75
-1.13
-0.2
0.3
-0.03
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
627.428

> <PUBCHEM_SHAPE_VOLUME>
183.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$