44202245
  -OEChem-04192414243D

 38 41  0     0  0  0  0  0  0999 V2000
    0.1073    1.9561    0.6701 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9345   -0.7586   -0.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0890    1.5861    0.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4355   -2.8201    0.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357    0.9907   -1.8069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008   -2.1773   -0.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254   -0.1181    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399    1.2494    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480   -0.5380    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    0.4814    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038   -0.8616   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7156   -0.1969   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8026    1.1366    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884    1.9079    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585    0.4625    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8007    0.3784   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4995   -1.8835   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709    0.7163   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    0.1841    1.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5590    0.6917   -0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223    0.1594    1.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1347    0.4133    0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508    1.2360   -2.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033   -4.1957   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917   -1.9131   -0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674    2.9638    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3619    0.5475   -1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5096    0.1527    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163   -0.0180    2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558    0.8780   -1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7706   -0.0579    2.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2156    0.3937    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536    1.4362   -3.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626    0.3543   -3.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548    2.1315   -2.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446   -4.8065    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -4.4645    0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611   -4.3794   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 24  1  0  0  0  0
  5 18  1  0  0  0  0
  5 23  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  2  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44202245

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
7
2
10
9
5
12
3
4
6
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 -0.01
11 -0.15
12 0.08
13 0.08
14 -0.15
15 0.05
16 0.56
17 0.81
18 0.08
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 0.28
24 0.28
25 0.15
26 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
4 -0.43
5 -0.36
6 -0.57
8 0.04
9 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 acceptor
5 1 7 8 9 10 rings
5 2 3 12 13 16 rings
6 15 18 19 20 21 22 rings
6 7 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
02A2790500000001

> <PUBCHEM_MMFF94_ENERGY>
76.6335

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.816

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18334007268601620527
10411042 1 17403450166425677078
10906281 52 18261686891559045545
11140007 195 13262398860411128422
11578080 2 17462837680138413789
11640471 11 17605572135229274060
11963148 33 18337943602092913587
12236239 1 18040712580663135976
12741549 16 13984929728839526894
12788726 201 17683254920670324146
12839892 36 18266440058255024971
13052359 8 18337951315341883243
13140716 1 18198052793434708265
13726171 33 17903389174153370845
14115302 16 18335421318069865784
14787075 74 17631435934016634193
14790565 3 18411984688888717705
14863182 85 18411421670104478014
15196674 1 18342454786399173027
15849732 13 18040712555246435008
1601671 61 18411417297833227345
16752209 62 18266177425437205810
17349148 13 18334010579630970257
17909252 39 17345208709200341542
1813 80 17386841709065765514
18681886 176 18335420192714984032
20028762 73 17914892269826352367
20567600 347 18341331110821731087
20600515 1 18271236235724346304
20691752 17 17897181125454579178
20715895 44 17607509242795157893
21033648 144 17459185346939228700
21033650 10 18126872450504103024
21267235 1 18343021138451904897
21421861 104 17974284327139935411
21781051 124 18190200008006052899
22149856 69 18266763320107710313
22956985 138 17973716978729578979
23366157 5 17972605381395549867
23402539 116 18201145637506493700
23559900 14 18193558865757508119
23569917 315 18410009935835433467
23598288 3 17898303950434532362
239999 70 17418373601710200784
3052486 1 18338797947837498678
34797466 226 16558746836955856121
34934 24 18131059404041420645
350125 39 18268427924112761514
465052 167 17821730532948820841
469060 322 18341909471772121137
474 4 18041286495293277047
474229 33 18411131450769447235
4990 188 17418380181299288037
5104073 3 18269839710312707499
57527295 17 16843072752848822940
59755656 215 18342739568453599246
633830 44 17988917890418587997
6669772 16 17346876737517973574
9981440 41 18408323268223926427

> <PUBCHEM_SHAPE_MULTIPOLES>
468.41
10.52
2.73
1.49
5.67
3.77
-0.79
-4.26
-0.11
0.88
-0.12
-2.82
-0.62
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
1037.469

> <PUBCHEM_SHAPE_VOLUME>
255.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$