273032
  -OEChem-05102422373D

 42 46  0     1  0  0  0  0  0999 V2000
    2.0400    0.3608    1.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    3.1842    0.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5801   -2.0365    0.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1095   -0.0358    0.5482 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2933    0.6794    0.6062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2906    1.3006   -0.3763 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0440    1.4050    0.8446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3516    0.2062   -0.7039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0457    0.3483    1.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772   -0.5719    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140    1.9215   -1.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696    2.1999   -0.3715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7175   -1.0745   -1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666    2.9042   -1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938   -0.5200    1.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616   -1.4480   -0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849   -0.7308    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2988   -0.8596    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507   -2.5860   -1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000   -1.8535    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649   -2.7934   -0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027    2.1346    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864    2.0627    1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566    0.6315   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572    1.2875    2.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3961   -0.1643    2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625    2.4517   -2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710    1.1597   -2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1288    1.5413   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937   -0.8729   -2.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3918   -1.9333   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8996    3.3998   -2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0271    3.7068   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -1.5629    1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924   -0.5117    2.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0617   -1.9077    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160   -0.4732   -0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241   -0.8318    1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0937   -3.3136   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8369    3.6528   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947   -3.6905   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9049   -2.8806    0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 40  1  0  0  0  0
  3 20  1  0  0  0  0
  3 42  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  9 15  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
273032

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
4
6
2
3
7
9
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.14
12 0.28
13 0.14
15 0.27
16 -0.14
17 0.08
18 0.27
19 -0.15
2 -0.68
20 0.08
21 -0.15
3 -0.53
39 0.15
4 -0.81
40 0.4
41 0.15
42 0.45
5 0.14
7 0.28
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
00042A8800000001

> <PUBCHEM_MMFF94_ENERGY>
73.2806

> <PUBCHEM_FEATURE_SELFOVERLAP>
52.787

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18338237033730009781
10948715 1 17980490271246254813
11578080 2 16696904750409425617
12035758 1 17977382733764510121
12403814 3 18267293249434843186
12423570 1 8746135590466534289
12592029 89 18119538875328612121
13140716 1 18050275162080634336
13172582 1 18201712903902346202
13299463 15 16977276766617410860
13681431 1 18117867471572724813
141345 1 11037803300774929797
14142880 1 17697874774485994264
14181834 199 18340217365924985303
144361 1 17980722096347938455
14817 1 8207888017062705449
15881359 60 18054478397122527019
16945 1 18130212796766813879
17357779 13 18125142854240928111
1813 80 18197516046475717406
19868273 325 18120660123590590494
21029758 27 18338800013954060406
21330990 113 16755810897063185945
22182313 1 18195502845570745264
22907989 373 17474692554432475534
2334 1 18054773246569570102
23419403 2 17968361386523090293
23493267 7 17541374636106589546
23557571 272 17904769869227212630
2748010 2 18053641608854977494
3060560 45 18192438682193582972
404807 78 16520763980632679237
576247 118 17974036992557586131
5845 1 17271724975291910831
7364860 26 18410580625208080393
81228 2 17470471537519296088
8272917 22 18339655524563697779
84936 31 18339095894097763165
90525 40 17687748654440492460

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
4.31
3.34
1.52
2.15
1.04
-0.17
-1.8
-1.09
-2.89
1.34
0.53
0.12
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
924.767

> <PUBCHEM_SHAPE_VOLUME>
213.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$