22110119
  -OEChem-06192423203D

 25 26  0     0  0  0  0  0  0999 V2000
   -0.9062    3.2116    0.1580 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9411   -0.3992   -1.2383 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1213   -1.8338    0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4604    0.7126   -0.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076   -1.9233    0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    0.4063    0.2479 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505   -0.6389    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    0.5955   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184   -1.6646    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690   -0.5211   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6788    0.4914    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592   -0.6918    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626    1.7783   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277    1.7246    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140   -0.7651    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2951   -0.4825    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204   -2.6009   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596   -1.4897    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1480   -0.4239   -0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8897   -0.6760   -1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -1.6883    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8768    2.7355   -0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672    1.2940    0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977    0.4617    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7920   -1.2936    0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22110119

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.28
11 0.12
12 -0.15
13 -0.15
14 0.18
15 0.57
16 0.35
2 -0.29
21 0.15
22 0.15
23 0.37
3 -0.36
4 -0.36
5 -0.57
6 -0.55
7 0.08
8 0.08
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
6 3 4 7 8 9 10 rings
6 7 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
01515FA700000001

> <PUBCHEM_MMFF94_ENERGY>
50.0221

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.488

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338520858127476448
11471102 20 18410008870560906006
116883 192 18268995297550045485
12032990 46 18410018748980451010
12553582 1 18411145726971739675
13134695 92 18342170116020035485
13140716 1 18122619720179593176
14115302 16 17968107446597674463
14178342 30 18048304562576781962
14251717 144 18411699915128612487
14252887 29 18059590091178407062
14576447 43 18200023079416731431
15848700 24 18412819200943996933
16945 1 18410016520340973192
17357779 13 18335126588676712005
18186145 218 17675922106094168387
19591789 44 16466436985546653963
200 152 18202842162905780215
20201158 50 18335423486501031107
20645477 70 18341051908072338535
20671657 53 18341615945016378413
20871999 31 18260266304960320901
21029758 11 18412258441745727865
21267235 1 18338811055977439690
21501502 16 18192158101060459144
21501925 9 18411131420741482474
221357 26 18336530674163799933
221490 88 18047759479397577083
22854114 59 9655580720954836871
23402539 116 18272084964300749277
23402655 69 18408604768558613367
23463225 33 18411423920561566626
23557571 272 18200883851245268052
23559900 14 18335983164158838720
2748010 2 17977676638339294456
2871803 45 18335702715399665454
3091708 16 8850102695670389880
34934 24 18339635749864490218
7364860 26 18197499738484894249
81228 2 18264501589201034041
8809292 202 18187935026853034923

> <PUBCHEM_SHAPE_MULTIPOLES>
310.42
7.94
2.48
0.77
4.53
1.83
0.13
-4.1
1.74
-0.16
-0.22
0.5
-0.07
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
642.243

> <PUBCHEM_SHAPE_VOLUME>
178.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
