25245585
  -OEChem-05052404243D

 33 35  0     1  0  0  0  0  0999 V2000
   -1.9490   -0.4418    1.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611    2.5900    0.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2415   -2.0639    1.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168   -0.1772    0.1548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847    1.2148   -1.6784 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349   -1.7426   -0.7296 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    1.4396    0.8431 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2438    0.6728    0.2900 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6580   -1.4201   -0.7937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189    0.4943   -1.0048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5807    1.3727   -0.5067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9510    0.5184    0.5995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1619   -0.2008    0.2763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8932   -1.5128    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953    0.2836    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925   -1.3973   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -0.7010   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699   -0.4748   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398    1.5459    0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006   -0.2510   -1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    1.6415   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647    1.1013    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735    0.4618    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503   -2.2362   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8077   -1.3649   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4967    0.5604   -1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4167    1.6735   -2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889    3.0786    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4831   -1.9873   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7043   -2.9016    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7544    2.4535    1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3070   -2.2773   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6512   -1.2326   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  2  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 18  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25245585

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.56
10 0.27
11 0.28
12 0.54
13 0.28
14 0.28
15 0.11
16 0.04
17 0.23
18 0.41
19 0.47
2 -0.68
26 0.36
27 0.36
28 0.4
29 0.15
3 -0.68
30 0.4
31 0.15
32 0.4
33 0.4
4 0.05
5 -0.99
6 -0.57
7 -0.57
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0181379100000001

> <PUBCHEM_MMFF94_ENERGY>
40.1197

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340483383240888728
11089746 13 15140680306723872174
11615757 297 17847061086177277746
12032990 46 18342745096155279418
12236239 1 16415478259753008171
12403259 226 18412824685828198008
12403259 415 18411419535695544960
12916754 54 18341899601277189458
13296908 3 18411134749225001161
13583140 156 17678709380638938840
14289901 80 17676490544572688794
15219456 202 18411978070216708241
16945 1 18201714033699998822
17844478 74 18413110580210081761
18186145 218 18410573959534686808
19141452 34 18269280217908744163
19422 9 15123503748368813197
200 152 17561073688124202733
20645477 56 18042404643311898757
20645477 70 18060129908284822934
20681677 76 18409442600692931200
21065201 7 17894905222273944418
21079973 296 18261674878250571403
221490 88 18342461417849932902
23402539 116 18040428910567649335
23557571 272 18260269646639789557
23559900 14 18261104128652221770
2871803 45 18409161134554269855
296302 2 11169917190800856538
3268164 11 17531237383769458287
4028521 119 18188759540578585317
474 4 16054598851176477832
5104073 3 18342457015392235442
77492 1 16343984719121792280
9709674 26 18198622142541286383

> <PUBCHEM_SHAPE_MULTIPOLES>
343.52
8.63
2.05
1.07
1.52
0.25
-0.09
-1.81
-0.25
-0.72
0.05
-0.78
0.02
1.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
743.113

> <PUBCHEM_SHAPE_VOLUME>
185.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$