69049571
  -OEChem-05042412453D

 48 51  0     0  0  0  0  0  0999 V2000
   -1.5577   -2.4092   -0.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209   -1.6925    1.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0863    0.4017    0.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855   -2.7662   -2.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005   -0.0754   -0.2127 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645    3.0181   -0.8725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432    2.5617   -1.7118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2905    0.1214    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0050    0.5001    2.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588    0.9632   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827    0.3086    3.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851    0.7966   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609    0.0033    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747    1.8644   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845    2.1508   -1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417   -1.3179   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5333    0.3692    2.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479   -0.3938    0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6888    0.2367    1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3099    1.6985    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8884   -0.5327    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701    0.5150    0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590    3.1383   -1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359   -1.5201   -1.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415    2.3775   -1.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074   -3.6541   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011   -3.8249   -1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486   -2.7163    1.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9634   -0.1222   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7031    1.5558    2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527   -0.0764    2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211    1.0719    3.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0889   -0.6631    3.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7899   -0.2642   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4031    0.5095    2.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417   -1.1744    0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6755    0.2718    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    2.5096   -0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010    4.0940   -1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114   -0.7568   -2.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294   -4.4400   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546   -4.7705   -2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -3.5704    2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -3.0654    0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827   -2.4080    2.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733   -0.1579    0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    0.5255   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6649   -1.1370   -0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 26  1  0  0  0  0
  2 21  1  0  0  0  0
  2 28  1  0  0  0  0
  3 22  1  0  0  0  0
  3 29  1  0  0  0  0
  4 24  1  0  0  0  0
  4 27  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  2  0  0  0  0
  7 25  3  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 17  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 34  1  0  0  0  0
 14 20  2  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  0  0  0  0
 16 24  2  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 26 27  2  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69049571

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
7
18
17
4
2
3
9
10
14
13
11
6
5
12
8
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.15
10 0.1
11 0.14
13 -0.15
14 0.31
15 0.07
16 0.18
17 -0.29
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 0.08
23 0.16
24 -0.07
25 0.48
26 -0.07
27 -0.07
28 0.28
29 0.28
3 -0.36
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.15
40 0.15
41 0.15
42 0.15
5 -0.3
6 -0.62
7 -0.56
8 -0.04
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
041D9CE300000001

> <PUBCHEM_MMFF94_ENERGY>
127.9328

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.865

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 17974850571228634965
11552529 35 17558818727615475374
11578080 2 17840600197651313513
12293681 25 17687190790567171655
12422481 6 18117291255120097409
12553582 1 18188194486275285322
13140716 1 18118690052246649680
133893 2 17125630619178866871
13583140 156 17968097581601185955
13965767 371 18269857349216098489
14840074 17 18408611370245042032
15064986 96 18126861395062753939
15420108 30 18272091535716970987
18603816 31 16917065534855032798
19319366 153 16248858611430801911
20602899 9 17987495105234244029
20739085 24 18124900991515524929
21033648 29 18200858604911369608
22182313 1 18265902354161437604
23419403 2 17621905101202576901
23559900 14 16950851409040715125
266924 78 16381146288559586935
3380486 145 18117260665561402101
352729 6 17688006636479253124
4017518 198 17917718989477208006

> <PUBCHEM_SHAPE_MULTIPOLES>
558.39
8.11
4
2.32
5.74
2.36
-0.48
-1.46
-5.3
-0.42
3.03
-2.13
0.7
-0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
1231.24

> <PUBCHEM_SHAPE_VOLUME>
294.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$