5379265
  -OEChem-06042102463D

 41 43  0     0  0  0  0  0  0999 V2000
   -1.0968   -0.7199    0.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1750    2.0070    0.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5252   -2.5014   -0.6912 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2237   -0.4631    0.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2048    1.7911   -0.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296    2.8793   -0.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3170   -2.8417    0.6225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    0.1818   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380    0.4108   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1212    0.5901   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640   -0.6095    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531    1.6221   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485   -1.0643   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763    1.2102    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196    1.7937   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533    0.9938    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0254   -1.2805   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8778   -0.2515    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5168    0.6439   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010   -1.7651    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952   -1.7155    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2514   -0.5136    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581    3.2482    1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555   -3.4627    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701   -0.1832   -1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -1.8771   -0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347    2.1557    0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602    2.5021   -0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6922   -2.7025    0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3382   -0.4737    0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5933    2.5244   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052    3.1515    1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    3.6923    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3600    3.9393    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769   -3.6927    0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3344   -3.0978    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728   -4.3787   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761    0.8723   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348   -0.8172   -1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0230   -0.3992   -0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2643   -2.6267    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 16  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 18  1  0  0  0  0
  4 25  1  0  0  0  0
  5 19  1  0  0  0  0
  5 31  1  0  0  0  0
  6 15  2  0  0  0  0
  7 21  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  2  0  0  0  0
 11 20  2  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  2  0  0  0  0
 22 30  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5379265

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.16
10 0.09
11 0.08
12 -0.14
13 -0.15
14 -0.15
15 0.47
16 0.08
17 0.08
18 0.08
19 0.08
2 -0.36
20 -0.15
21 0.08
22 -0.15
23 0.28
24 0.28
25 0.28
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.45
4 -0.36
41 0.45
5 -0.53
6 -0.57
7 -0.53
8 0.03
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
12

> <PUBCHEM_CONFORMER_ID>
005214C100000001

> <PUBCHEM_MMFF94_ENERGY>
106.4814

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.785

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18341319098842332968
10319926 262 18336808837182616328
10366900 7 18334305283639689810
10835480 77 18411691111015835573
1100329 8 13942728749819640155
11045977 3 18412823603375379853
11405975 8 18341332189179834401
11552529 35 17845370110873016391
11963148 33 18335697269730404666
12107183 9 17766286375012633115
12236239 1 17022623057003495364
12403259 226 18265046942884446548
12403259 415 18411979182634778640
12730499 353 18411705417588178890
13583140 156 18342170046793689116
14341114 176 18339085882302194908
14790565 3 17690281933896010620
14866123 147 16469244039102105570
15196674 1 18410291445292129809
15927050 60 16535678287835559013
15961568 22 17895473760418668708
16126227 98 17549538956905184592
17349148 13 15936403438048875137
17492 89 18409446968585539731
17844677 252 18342464763445009177
1813 80 17313104176739208485
200 152 17775000168029867361
20645477 70 18060704987689962110
21065198 57 18411698751435094305
21065199 12 18411135861647950137
21065201 7 18040712533159714457
21267235 1 18410302435918274423
21279426 13 18192148196944892239
22122407 14 16845585244445662905
221490 88 18412263913465224770
22149856 69 18193855936340479683
23402539 116 18259981583035625279
23557571 272 17894345566529076733
23559900 14 18411413977685993656
239999 70 18131075952619107654
335352 9 18264770965993116469
350125 39 18411984680593668812
3545911 37 18409450271520378709
4015057 19 18271507742303612677
4073 2 18334018310635367907
4214541 1 18410575059204738865
5104073 3 18411980260861117553
59755656 215 18409730655934053430
7399639 24 18338785840620161704
7495541 125 18411138035260221360
9709674 26 18409167705780165331
9995097 60 18342453742395221840
9999458 23 18341049709808452516

> <PUBCHEM_SHAPE_MULTIPOLES>
473.4
13.34
3.34
0.82
1.69
0.39
0.01
2.99
-0.11
-1.1
0.58
-0.48
-0.16
1.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1040.04

> <PUBCHEM_SHAPE_VOLUME>
256.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
