629965
  -OEChem-05072406203D

 43 45  0     0  0  0  0  0  0999 V2000
    0.4122    0.4581   -0.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235   -0.7933    1.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1096    0.4495   -0.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6599   -2.1301   -1.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    2.0016    1.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246   -1.4119    2.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6842   -0.1953    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    0.4276   -0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047   -0.1656    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732   -0.0683    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808   -0.1948    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9531   -0.8495    1.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209   -0.7916    1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284    1.0566   -1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476    0.4347   -0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2937   -1.0597   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587    1.0162    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0232    1.0592   -1.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6809   -0.9677   -0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    1.1080    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3568    0.1160   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1637   -2.1639    1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7688    1.5430   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -1.9919   -2.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415    3.1130    0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0878   -1.2645    2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    1.5450   -2.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5398    1.5498   -2.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2419   -1.7366   -1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1798    1.9489    1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4368    0.1875   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944   -2.7558    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9501   -2.2485    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5447   -2.5609    1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4829    2.4887   -0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8474    1.4068   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5323    1.5691    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654   -1.0667   -2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791   -2.8386   -2.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924   -2.0139   -3.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    3.6823    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9894    3.7613    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461    2.7959   -0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  1  0  0  0  0
  3 23  1  0  0  0  0
  4 16  1  0  0  0  0
  4 24  1  0  0  0  0
  5 17  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  2  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
629965

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.16
10 0.03
11 0.08
12 0.47
13 -0.14
14 -0.15
15 0.08
16 0.08
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 0.28
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 0.15
4 -0.36
5 -0.36
6 -0.57
7 0.09
8 0.08
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_CONFORMER_ID>
00099CCD00000001

> <PUBCHEM_MMFF94_ENERGY>
120.6994

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.72

> <PUBCHEM_SHAPE_FINGERPRINT>
11595378 159 15502641685638612556
12236239 1 16415476051833947524
12293681 4 18339080389113370312
12390115 104 17897723163872373317
12403259 415 18335422421327984512
12553582 1 14549015494430194067
12788726 201 15051736352544851983
13140716 1 17240773934146490101
13402501 40 18333730234520841168
13583140 156 17704074027528749451
13911987 19 18270418160971762022
14386348 63 18334579022800012606
16752209 62 16805317833805745203
17349148 13 15863786205498357971
17980427 23 16805889601717707950
18186145 218 18261666017537815497
200 152 17561080298094526674
20511986 3 16056586634691577976
20600515 1 17385724750415884324
20645477 70 18131347467223897566
21033648 29 18336821000203100200
21033650 10 17097509608887276182
21267235 1 13901903449277902133
221357 26 18341323401471583429
22289505 5 18342451500702192940
23402539 116 17530681030432285047
23557571 272 18187089485473875459
23559900 14 17895196571860828118
3060560 45 17917709119989721620
474 4 17703787067926352312
70251023 43 17699577935610461382
7495541 125 18335138726401541280
8272917 22 17775002354125932700

> <PUBCHEM_SHAPE_MULTIPOLES>
479.27
11.01
2.2
1.81
3.1
0.55
0.33
1.35
0.73
-0.72
-0.17
0.47
-0.61
2.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
1045.431

> <PUBCHEM_SHAPE_VOLUME>
260.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$