23623651
  -OEChem-09042109043D

 43 44  0     1  0  0  0  0  0999 V2000
   -0.8520    0.2952   -0.3228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226    2.2040    0.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294   -0.6352    0.3882 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7665   -0.0317    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    0.5867   -1.0435 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4352    0.6228    0.1707 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2854   -1.4809   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458    1.4451   -0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976   -0.6259   -1.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412   -1.4379    1.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733    1.0051    1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210   -1.0527    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571    1.1781   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668    0.6684   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5254   -0.7436   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8317   -1.2064   -0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586   -0.7911    1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3550    1.1470   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3449    1.1666    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510   -2.4639   -0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2689   -1.6615   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    1.6155   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020    2.4260   -0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011   -0.3354   -2.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682   -1.1783   -2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043   -2.2975    1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890   -0.8271    2.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819   -1.8189    1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230    0.5221    2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447    1.4783    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476    1.8162    1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754   -0.5576    0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976   -1.5072    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8271   -1.8744   -0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0924    0.6971   -1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9519    1.3794   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -1.4451   -0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6656   -0.5500   -0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7433   -1.2093   -1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0843   -2.2238   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4185   -0.0864    1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476   -1.7941    1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115   -0.5452    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23623651

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
30
42
12
38
24
16
35
34
18
39
40
31
7
5
41
32
17
3
37
4
13
23
27
20
10
2
14
15
9
33
19
11
26
25
36
8
6
29
22
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 15 16 17 hydrophobe
3 4 11 12 hydrophobe
7 3 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
016877E300000001

> <PUBCHEM_MMFF94_ENERGY>
61.8321

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 16082229560807213826
10980938 120 12823298996069600609
11806522 49 18334008385129288378
124424 183 13479131268157925744
12553582 1 18340218487343946573
12596599 1 18129115566210251411
13134695 92 14345788345052603582
13224815 77 18412548721347204077
13296908 3 18343585114338306509
13464514 151 9654704440316009122
13571099 22 12973880386285081120
13581323 91 18272364265739217006
14115302 16 17530965812876659459
14178342 30 18265615381642483449
14252887 29 18131357448759379119
14289901 80 16128657470387888279
14787075 74 18194670699493404408
14993402 34 16443353040107518114
15183329 4 18268970100253742007
15309172 13 16917064460638220485
15375358 24 18341602712290594397
16945 1 16415474918490153900
17041 50 11674884372529586446
18186145 218 11242241992145160423
192875 21 17603860117919769597
200 152 18334008402588758407
20279233 1 18131348579667646445
20645477 70 18334010631713929527
21069387 34 14996275907870885009
212847 35 8646502812103618919
21452121 99 16734409285158589658
21730867 7 17489588939496529742
22646028 28 18260267425867527187
22892500 29 13551471488202817774
23402539 116 18411129221396453982
23402655 69 14056711336241499095
23419403 2 16242602312858709066
23557571 272 18343298137471748265
23559900 14 18269828735848332500
2871803 45 18040992960423101471
3286 77 18341887464279833696
347723 3 12607131768103047640
6049 1 17560528291454473100
74978 22 11025808603978977925
81228 2 18265341620870518257
9882013 296 16988840622722917877

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
7.58
1.7
1.5
7.35
0.26
0.06
-2.13
0
0.22
-0.24
-0.62
-0.25
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
695.513

> <PUBCHEM_SHAPE_VOLUME>
201.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$