40200
  -OEChem-04252408263D

 45 47  0     1  0  0  0  0  0999 V2000
    1.5309    0.1212    2.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9654   -2.0086   -1.9811 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9979    1.5209   -0.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9534    0.6266    2.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021   -1.4721   -2.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4166    1.2099    2.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687   -2.7777    2.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4728    0.0806   -0.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530    3.8109   -0.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481   -0.9228    0.5472 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2419   -0.9360    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049   -0.4188    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2082    0.4903    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796   -0.9673   -0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092   -0.4037    0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677   -1.4831   -1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596   -1.5003   -1.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735    0.1252    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917    0.1472    1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484   -0.4233   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616   -0.9899   -1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021    1.3594   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8344   -1.7802    1.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6127    0.6594    1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1624   -0.4379   -1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1949    0.0953   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9207    0.6426    0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434    2.8079   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648    2.8244   -1.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3364   -1.3746   -0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    1.0166    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2203    0.3954    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9296   -2.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7957    2.3053   -0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9183    0.8635   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6938   -1.5155    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3890   -0.8623   -2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7290    1.0569    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569    0.5194    2.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876   -2.3395   -2.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802    1.1787    2.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4817   -0.3341   -1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412    2.4958   -0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239    2.1786   -2.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185    3.8422   -1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 39  1  0  0  0  0
  2 16  1  0  0  0  0
  2 40  1  0  0  0  0
  3 22  1  0  0  0  0
  3 28  1  0  0  0  0
  4 19  2  0  0  0  0
  5 21  2  0  0  0  0
  6 24  1  0  0  0  0
  6 41  1  0  0  0  0
  7 23  2  0  0  0  0
  8 26  1  0  0  0  0
  8 42  1  0  0  0  0
  9 28  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 19  1  0  0  0  0
 13 22  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  2  0  0  0  0
 14 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  2  0  0  0  0
 25 37  1  0  0  0  0
 26 27  1  0  0  0  0
 27 38  1  0  0  0  0
 28 29  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40200

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
36
21
42
39
12
55
34
24
35
30
31
1
5
22
16
25
28
45
23
9
47
48
40
6
32
20
13
37
8
27
29
53
18
33
3
4
52
51
44
15
50
41
10
26
2
11
7
49
54
43
17
14
46
19
38

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.53
10 0.2
11 -0.14
12 0.09
14 0.09
15 0.08
16 0.08
17 -0.15
18 0.09
19 0.4
2 -0.53
20 0.09
21 0.4
22 0.28
23 0.45
24 0.08
25 -0.15
26 0.08
27 -0.15
28 0.66
29 0.06
3 -0.43
33 0.15
36 0.06
37 0.15
38 0.15
39 0.45
4 -0.57
40 0.45
41 0.45
42 0.45
5 -0.57
6 -0.53
7 -0.57
8 -0.53
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 donor
1 2 donor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
1 8 donor
1 9 acceptor
6 11 12 14 15 16 17 rings
6 12 14 18 19 20 21 rings
6 18 20 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
998

> <PUBCHEM_CONFORMER_ID>
00009D0800000024

> <PUBCHEM_MMFF94_ENERGY>
83.5395

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.865

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 17560531633150051960
11578080 2 17241344588690874613
11640471 11 18199194077777482300
12107698 1 18187918444448606557
12166972 35 18202283572085707988
12236239 1 18272081712820771050
12422481 6 18197490727859739512
12633257 1 17531517806568904160
13134695 92 18040707035886399254
13224815 77 17561091293300748043
13583140 156 17967821582248867891
13617811 41 17704352187229116305
13965767 371 18272642421159940664
15196674 1 16916786215682962619
17349148 13 18201999902349158195
17980427 23 17986368149160818482
1813 80 18266741277692338470
18681886 176 17917992823838278128
19319366 153 18060416932655315943
20511986 3 18129651036609647508
20715895 44 18055353527386209921
21860390 5 18260842522067966628
22122407 14 18261117348810219441
23557571 272 15698002954885552585
23559900 14 18342751692798428278
350125 39 17059779884534209406
4409770 3 16107855448871956678
474 4 18410861000799517150
495365 180 17458062685458663371
5104073 3 13840564964214090317
513202 73 17832136122807680002

> <PUBCHEM_SHAPE_MULTIPOLES>
543.98
10.21
2.64
2.32
9.95
2.26
-0.29
1.22
-1.21
-4.62
0.69
0.51
-0.67
-1.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
1202.608

> <PUBCHEM_SHAPE_VOLUME>
288

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$