70681518
  -OEChem-04262405363D

 39 41  0     0  0  0  0  0  0999 V2000
    1.1717    1.1440    0.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481   -0.5567    0.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394   -3.6433   -0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629   -2.6164   -0.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808    3.1102   -0.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236   -1.2720    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564    0.0391    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287   -0.3037   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    0.9511    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2724   -1.4998   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695   -2.3465    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0154    0.2784    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109   -0.7913    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4386   -2.1011    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175   -0.4199   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212    2.0999    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7085    1.9890   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3053    0.7314   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7368    0.6644   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1550    0.4799   -0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2550    1.1122   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6091    0.7818   -0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2776    2.1692    0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485    1.3084    0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409   -2.9311    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0007   -1.3900   -0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540    3.0791    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855    0.6423   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264    1.4557    0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1711    0.9498   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2817   -0.2679   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053   -3.6907   -0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5591    0.0111   -1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0595    1.6741   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2737    0.4147    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2985    2.3851    1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9294    1.8560    1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6689    3.1066    0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9047    3.8905   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 32  1  0  0  0  0
  4 10  2  0  0  0  0
  5 17  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 33  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
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70681518

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.17
10 0.4
11 0.08
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 0.42
2 -0.36
20 -0.29
21 -0.28
22 0.14
23 0.14
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.53
31 0.15
32 0.45
39 0.45
4 -0.57
5 -0.53
6 0.09
7 0.08
8 0.09
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 donor
3 21 22 23 hydrophobe
6 1 6 7 8 9 10 rings
6 6 7 11 12 13 14 rings
6 8 9 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
24

> <PUBCHEM_CONFORMER_ID>
043683AE00000005

> <PUBCHEM_MMFF94_ENERGY>
69.3029

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.728

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17822295704028347785
10050765 1 18410011061179876083
10411042 1 17761773962461712386
10595046 47 18343015559479369485
10693767 8 17916026746418947134
11796584 16 13829839219594727541
12107183 9 18334563634797406714
12236239 1 17846215515060524845
12293681 160 17989210368985116609
12403259 118 17678181696445791460
12730499 353 18335988592881521323
12788726 201 17203050669486800505
12838862 33 18339345436430945736
13540713 4 18264789777249103634
13955234 65 18116432536132648459
14528608 73 18342173358820031485
14790565 3 18412267207695117617
15183329 4 18341612594905204721
15196674 1 18338518663816153386
18608769 82 18338801243037452267
19427546 62 18408886252009577630
20157964 124 18410855434901735519
20281389 69 18040711455413567237
20554085 129 17845639452724930584
20612939 158 18340767036282625819
20715895 44 18411136970061171168
21033648 144 18260541217759669063
21033648 29 18267297806173780608
21049683 118 18116974749630024130
21304253 335 18261116313332126724
21421861 104 17822552964316774920
23402655 69 18272649052236004687
23559900 14 18272376395576375310
23845131 108 18187083970778767483
2838139 119 18334848407697090181
293599 30 18408604781316856069
29717793 49 17632583716823826884
335352 9 18410858738101111430
3472631 163 18342459265601657268
34934 24 18409444821333428602
350125 39 18336547127703377860
4073 2 18260270768043381747
42630746 31 18340485577847753847
474 4 18411420588025803699
5104073 3 18186800309293743194
59682541 52 17417545639674376500
59755656 215 18409735019193389468
6327066 14 18337107994302606084
77188 2 17616811033292429755
8272917 22 18341614763378308255

> <PUBCHEM_SHAPE_MULTIPOLES>
443.98
15.57
3.11
0.7
23.7
1.16
0.01
-13.6
-1.81
-2.78
0.16
0.56
-0.11
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
973.326

> <PUBCHEM_SHAPE_VOLUME>
240.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$