14433042
  -OEChem-09042107203D

 39 41  0     1  0  0  0  0  0999 V2000
   -3.0366    1.1195    0.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6103   -1.1900    0.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1732   -2.2802    1.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5299   -0.9323   -1.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    0.6023    0.2616 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4639   -0.2321   -0.1251 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0655   -0.0531   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032    0.4082    0.4775 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5681    2.0814   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1306   -1.5073    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534    1.8890    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610   -1.6689    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311   -2.3507   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177    0.0616   -0.2241 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1970    2.6529    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2734    0.7117    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -0.0618   -1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761    2.3094    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274   -1.5594   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567    0.6108    1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637   -0.2719   -1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784    0.1610    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8083    2.1985   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782    2.6999    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -1.4842    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469   -2.0010   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941   -3.3330    0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837   -2.5150   -1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987    0.0429   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633    3.7172   -0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463    1.7268   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2043    0.7881    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2141    0.2012    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019   -0.6350   -2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3548   -0.5084   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460    0.9482   -2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5549    2.6670    1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    3.0652   -0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915   -2.5409    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  2  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14433042

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
31
8
9
38
42
4
43
37
16
18
17
23
3
32
27
15
7
26
29
41
6
22
36
45
5
28
39
10
11
24
34
14
21
30
44
25
12
13
40
2
33
20
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
11 -0.28
12 0.45
13 0.06
14 0.56
15 -0.29
18 0.42
19 0.66
2 -0.43
3 -0.57
30 0.15
39 0.06
4 -0.57
6 0.06
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
00DC3B1200000001

> <PUBCHEM_MMFF94_ENERGY>
48.636

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.62

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18189333472361994498
10616163 171 18341897333550404871
10756046 5 18265048038179812735
10967382 1 18266178511862861016
11132069 177 18337952277598719152
11806522 49 18412258475720227445
12553582 1 18338529602717872907
12596599 1 17845671247613493506
13140716 1 17977111480429831066
13583140 156 14045467700339668579
14178342 30 18339914901469901856
14787075 74 17986948746797807936
15196674 1 18411135805871352058
15536298 74 18270962324226650458
16945 1 18263659492353770194
17492 54 17968950815192659740
19591789 44 16751294704169567368
200 152 18343012324772903215
20645477 70 18200027494885484079
20739085 24 17186473160275593897
20905425 154 18269274569340441014
21029758 11 18341047527158210761
21267235 1 18339369577777348299
21501502 16 18337674088023979066
21634736 98 18341049730476134959
221490 88 17976258255502482515
2334 1 18336835195069746658
23388829 49 18411139142755213224
23402539 116 18411412900245158468
23419403 2 15668074076610472208
23463225 33 18190746323777307784
23557571 272 18131354090063188182
23559900 14 18270681940588396852
2748010 2 18337679598662042680
2871803 45 18411414025136297423
335352 9 17906171750430674508
34934 24 18340201878341851241
5104073 3 18340485569257599250
57096353 35 18408610261711002422
7364860 26 18056196010363285888
7832392 63 18268714896204564257
9709674 26 18411426085452411346

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
6.7
2.87
0.92
2.17
0.42
0.27
-1.8
1.4
0.57
-0.37
-0.35
-0.14
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
780.375

> <PUBCHEM_SHAPE_VOLUME>
202.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$