444162
  -OEChem-04262402143D

 31 31  0     1  0  0  0  0  0999 V2000
    1.5598   -1.1558    0.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    2.0963    0.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447    2.4223   -0.4476 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800   -1.0097   -0.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3055    0.5187    1.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0254   -0.5077   -0.4968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656   -2.6896    0.2333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081   -0.2926    0.1101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1584    1.0760   -0.3179 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2899    1.2539    0.1512 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1424    0.0434   -0.2400 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2673   -1.4128   -0.2746 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5565    0.1431    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2043   -0.0794    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4068   -0.4063   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451   -0.2769    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299    1.1987   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039    1.4030    1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197   -0.0468   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -1.4865   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5501    0.1784    1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824    1.0245   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573   -0.9357   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -3.4171   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774   -2.9285   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875    2.9530    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8330    2.3000   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8029   -1.7859    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3173   -0.2792   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4399    0.2662   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586   -1.4423   -1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  3 10  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
444162

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
34
20
24
23
33
26
35
5
18
6
28
29
17
10
14
19
32
2
16
12
15
30
25
21
7
27
22
8
4
13
11
9
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.56
10 0.28
11 0.28
12 0.55
13 0.28
14 0.57
15 0.06
2 -0.68
23 0.37
24 0.36
25 0.36
26 0.4
27 0.4
28 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.73
7 -0.99
8 0.3
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
6 1 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0006C70200000001

> <PUBCHEM_MMFF94_ENERGY>
29.9838

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.912

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408323289160224215
10967382 1 18410292531913386054
11132069 177 18342450452423821402
11471102 20 18408317808782026188
11680986 33 18265336299262990128
12032990 46 18409733958363016182
124424 183 17894066303634356083
13140716 1 18265329697813905826
13380535 21 17973734858988693692
13380535 76 18412826910252427454
13690532 89 18410289207550780622
13862211 1 18410004417044388458
14115302 16 17968104148263231766
14251717 144 18411414029610703679
14911166 2 18408887351895375326
14993402 34 18409449193599508486
15848702 151 17702952430778639822
16945 1 18408890628580752062
17862501 102 18131345323829403647
18175812 5 17531246201263275343
18186145 218 18411705417213684493
18511873 20 18343020016621558334
193761 8 17833831955619238654
200 152 18201991145496189805
20201158 50 18260829280762563139
20510252 161 18272647897074665552
20511035 2 18055351607202707398
20645477 70 18335696178554321719
20671657 1 18191594257511520228
21029758 27 18187093836418138676
21501502 16 18049159161867803806
2334 1 17977667837719189790
23402539 116 18342448215036069198
23402655 69 18339630145755121741
23463225 33 18409730672702400804
23557571 272 14764353743092217227
23559900 14 18269845375654586916
2748010 2 18050292758355995294
3286 77 17489298724293189241
43471831 8 18191301577107669474
528886 8 18411412934167267827
53655031 270 18412264995396141329

> <PUBCHEM_SHAPE_MULTIPOLES>
269.38
6.54
2.09
0.75
1.88
0.01
-0.05
-0.71
0.21
-0.76
-0.01
0.39
0.06
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
535.774

> <PUBCHEM_SHAPE_VOLUME>
157.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$