31355
  -OEChem-10091912413D

 44 43  0     0  0  0  0  0  0999 V2000
    0.3216    0.0298    1.2390 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -1.1604    1.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856    1.1838    0.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535   -0.5370    0.5109 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297    0.4906    2.6538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100   -2.7930   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048    2.8795   -0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -0.4004   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572   -1.6875   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164    1.8315    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    0.3302    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4176   -2.2576    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   -3.4334   -1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169    2.2383   -1.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808    3.6496   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -0.8562   -1.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1454    0.4924   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332   -3.5621    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652    3.5856   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1585   -1.3000    0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354   -2.0936   -0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137   -0.8848   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458    2.3109    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186    1.0866    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845    0.6551    1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    1.2157   -0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -3.0554    0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353   -1.4607   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -1.8535    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0927   -4.2465   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392   -3.8541   -1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7504   -2.7019   -2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259    2.9961   -2.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231    1.4972   -1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853    1.7359   -2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763    4.4225   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933    4.1442    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8498    2.9836   -0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3202   -1.3752   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042   -0.0043   -2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6475   -1.5486   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9774   -0.0351   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4716    0.7910    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    1.4019   -0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31355

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 1.51
10 0.28
11 0.28
2 -0.55
3 -0.55
4 -0.55
5 -0.7
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 acceptor
3 6 12 13 hydrophobe
3 7 14 15 hydrophobe
3 8 16 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00007A7B00000001

> <PUBCHEM_MMFF94_ENERGY>
15.2916

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11833330 49 18335139846776439577
12617007 42 18048874397072998263
12788726 201 18334010627012838842
13681431 1 17688588681524547443
14004458 79 18337966673964916863
15502708 8 18409728460794132928
17357779 13 18129083688661975799
17539 30 18340759429336395167
1813 80 18123770891141696887
20600515 1 17913232002376934887
20602899 9 17913495640411987202
20711985 344 18335688477393240427
21285901 2 18272942634673197951
21524375 3 17752490845711447104
22620623 9 18341617022557154950
22713019 5 18262226828560678051
23382010 3 18056462981419794320
23402539 116 18261392321105729770
23419403 2 17560226059079974688
23557571 272 18336824316107379492
23598288 3 18261101924954522650
266924 78 16973387776747346985
298252 57 18044380422319606480
3060560 45 17614837418667774740
458136 41 17764590919978496753
57262259 84 18341333370132349399
68419 9 17679272270320445752
81228 2 18334579091524757792

> <PUBCHEM_SHAPE_MULTIPOLES>
330.22
7.1
4.41
1.74
10.27
0.66
0.2
-0.65
-2.36
-7.92
-1.79
0.07
0.09
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
595.541

> <PUBCHEM_SHAPE_VOLUME>
214.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$