14433031
  -OEChem-03252311163D

 38 41  0     1  0  0  0  0  0999 V2000
    2.2816   -1.2599    0.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4848    0.0585   -0.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914   -1.0661    0.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694   -2.7887   -0.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684   -1.5479    2.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845   -0.5092    0.1443 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8718    0.5473    0.7894 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1104    0.1120   -0.7869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0900    0.9874   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845    1.7563    1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7865   -0.2681   -0.7180 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3321   -0.7633   -0.6585 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7037    1.3880   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952   -1.6012   -0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8350   -1.1716   -1.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0058   -1.1489    1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1796    2.1408    0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6867    1.9396   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1328    1.7518    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924    1.4431   -0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    0.0501    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027    0.2090   -1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025    1.4965    2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    2.6449    1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5924    0.0363   -1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3374   -1.6184   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -0.6881   -2.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642   -2.0764   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343    2.9906    1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706    1.4945   -1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5652    2.2205   -1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513    2.8704   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3675    1.2147    1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868    2.7515    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0700    1.8880    0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370    1.8916   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7902    1.9552   -0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1875   -0.6014    0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 38  1  0  0  0  0
  4 14  2  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 17  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14433031

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
16
12
1
17
11
8
2
10
18
9
13
7
14
15
5
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.14
11 0.28
12 0.56
13 -0.28
14 0.45
15 0.06
16 0.66
17 -0.29
2 -0.56
20 0.42
29 0.15
3 -0.68
38 0.4
4 -0.57
5 -0.57
6 0.12
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00DC3B0700000004

> <PUBCHEM_MMFF94_ENERGY>
60.8682

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.763

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411695457311144898
10863032 1 18411144610348769005
10948715 1 18336841804935004181
11578080 2 17829847076573223948
12423570 1 15533081312934656050
12491281 212 18339090366469649988
12654903 92 17989205919377742380
12808571 1 18333455334869808095
13132413 78 18119219836831642560
13140716 1 18342173306769026553
13172582 1 18198614441522415017
13221675 6 18270965755588995975
13299463 15 18336828688031022772
141345 1 14685322942783299784
14251745 187 17910106155338583432
144361 1 18270120239526245560
14787075 74 17538012746229113427
14817 1 11588401508047176770
15775835 57 18335147461774580589
15852999 172 15430038755508240691
16752209 62 18060124420002342613
16945 1 18126281080408646964
18186145 218 18409736123184860748
18981168 100 17774422980238975489
19765921 60 18260836994476542528
20691752 17 18045762727721385831
22112679 90 18268133289139861218
22344851 341 18408597072061634552
22802520 49 17982452907827668236
2334 1 18341889714452611837
23402539 116 18059574638260284908
23419403 2 17617404086797340016
23559900 14 17774720858481656038
238 59 17758924084214621469
25 1 18187375306920468876
2748010 2 18270667740809630081
296302 2 13326856642910042116
298252 57 18270692977805073570
353137 74 18264480848814251197
528886 8 17987523619284725217
549884 4 18412541037292236428
90525 40 18270964548819204469
9981440 41 17691119762172867456

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
4.47
2.48
1.47
0.19
0.11
0.42
-0.8
-1.04
0.32
0.14
-0.1
0.16
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
848.845

> <PUBCHEM_SHAPE_VOLUME>
202.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$