248271
  -OEChem-07012622333D

 72 75  0     1  0  0  0  0  0999 V2000
    2.8028   -0.0562   -0.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3235   -0.4444    0.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1107    1.1647    1.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146    1.1641    0.2615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0358    1.0377   -0.3042 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3335    0.0730   -0.2643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6518   -0.3400    0.1556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1791   -0.5100   -0.2910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2226   -1.2801    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773   -1.4785   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9405    0.8085    0.1197 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6325    0.5057    0.4421 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1767    2.4519    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883    2.2320    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3045    2.0941   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375    2.0404    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353    0.0696   -1.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9685   -1.6709    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2538   -0.7563   -1.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4244    0.7923   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2855   -1.5965    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1062   -0.4120    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2938   -2.9730    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942    0.3599    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1391   -0.3540   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5036   -0.0192    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6506   -0.7441   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0043   -0.3678    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1524   -1.0682   -0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4969   -0.7226    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7046    1.0522    1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867    1.0533   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1984   -1.3580    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020   -2.0976   -0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5851    0.2317    1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1386    3.2495    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613    2.8238   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017    2.3238    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9913    2.5115    1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827    2.3920   -0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966   -0.0764   -2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   -0.7421   -2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9770    1.0018   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7582    0.0337   -2.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7843   -1.7065   -2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2860   -0.8166   -2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5794    0.7993   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9144    1.6813    0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8204   -2.4256    1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5374   -2.8295    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9944   -3.7208    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499   -3.4143   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9622   -1.4325   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1253   -0.0722   -1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6669    1.0647    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5066   -0.2827    1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6404   -0.4863   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5009   -1.8280   -0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0184   -0.6411    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1445    0.7186    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1571   -0.7775   -1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0093   -2.1544   -0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5365   -1.0321    1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3036   -1.2332   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6858    0.3545    0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 24  1  0  0  0  0
  2 22  2  0  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 32  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 21  2  0  0  0  0
 18 23  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 22  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 25 61  1  0  0  0  0
 26 27  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 28  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 29  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 30  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
248271

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
8
7
6
21
18
13
17
2
20
5
16
4
12
14
9
3
11
15
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
12 0.28
18 -0.28
2 -0.57
20 0.06
21 -0.14
22 0.49
23 0.14
24 0.66
25 0.06
3 -0.57
56 0.15
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 30 hydrophobe
5 25 26 27 28 29 hydrophobe
5 4 6 12 13 16 rings
6 4 5 6 7 9 10 rings
6 5 7 8 11 14 15 rings
6 8 11 18 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0003C9CF00000001

> <PUBCHEM_MMFF94_ENERGY>
83.973

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.687

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18271234028095104864
10076449 9 18131352999558486512
10299344 5 17967813839029325514
10674148 151 18333447660691802010
11315181 36 18113901563064355772
11524674 6 17132113563259312831
11756154 67 18334295374612580805
12089408 11 18113618955650784082
12166972 35 17458346381572140301
12236239 1 17748547056210448861
13885169 127 18411982430352403112
14118638 360 14779537943486035948
14251764 46 18410293605391407462
14856354 85 17968097551478541727
15510794 2 18272092661631697902
18335252 98 18342178839541478374
18608769 82 18412262840056047946
20105231 36 18334299794160335027
20609170 92 18115298957214118751
20721686 56 18341616988562179967
21033648 29 17774424101061591691
21150785 3 15791731910137530242
21267235 1 18409450297263867200
21360443 120 17676205741624780026
21792961 116 18335415751217302509
232437 2 18408323264767533506
23559900 14 18265328585707974569
3004659 81 18113616811428654816
335352 9 18409163321193387493
3383291 50 18335982060036343762
350125 39 18337673117810230685
444769 64 18059852882826029286
5104073 3 18342167835007039737
54039377 194 18041002873218215891
57676310 188 17749387032367528378
58902169 19 17022912285050700070
59521270 166 18040994000332734325
59755656 215 18408886222498623119
636775 8 18040441017970083658
67123 10 18335422366674784796

> <PUBCHEM_SHAPE_MULTIPOLES>
599.78
28.34
2.2
0.99
81.33
0.17
-0.32
-12.58
1.45
-3.04
0.33
-0.34
-0.09
1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1246.648

> <PUBCHEM_SHAPE_VOLUME>
339.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
