2288338
  -OEChem-04242420063D

 27 28  0     0  0  0  0  0  0999 V2000
   -1.4798   -1.0456    2.4614 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6952    0.9396   -0.2178 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4168   -2.3167   -0.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760    1.5599    0.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912    1.9031    0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -0.2246   -0.1243 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202    1.6791    0.1831 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796   -0.4461   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102   -1.1043   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231   -1.1969   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4597   -0.6909   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    1.0067    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3152    1.1634    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7261   -0.8235   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1825   -0.5736    0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0908   -0.2882   -1.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845   -0.0730    0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929    0.2120   -1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0898    0.3196   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540   -2.2677   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525    2.6794    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5223   -0.0756   -0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7957   -1.4076   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552   -1.5041    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672   -0.3628   -2.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0299    0.0125    1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517    0.5147   -2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2288338

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 -0.18
11 0.03
12 0.62
13 0.69
14 0.3
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 0.18
2 -0.18
20 0.15
21 0.37
25 0.15
26 0.15
27 0.15
3 -0.57
4 -0.57
5 -0.57
6 -0.42
7 -0.49
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
6 11 15 16 17 18 19 rings
6 6 7 8 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0022EAD200000001

> <PUBCHEM_MMFF94_ENERGY>
52.4773

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18413106169400040100
11640471 11 17059236768502098899
12236239 1 17418092105305827695
12633257 1 17095517456647155845
13140716 1 18340762767127747562
13581323 91 15430032171286497587
15196674 1 18341328980570134814
15219456 202 18260550051663312579
15375358 24 18260829323437812656
15653759 3 17531247291799839971
16752209 62 15769780117877088483
16945 1 18413673508915643342
1813 80 17557722265362297862
18186145 218 17895188874941531231
19049666 15 17896035455792427339
192875 21 17489871535375425936
19862831 5 17060339647315409263
200 152 17917989464493299198
20279233 1 18186524306052612771
20645476 183 17489298729152483983
20645477 70 18413671301318368654
21267235 1 18271814488302968502
23175994 123 18261401009301999117
23402539 116 14261349116398901545
23402655 69 18131067138824041669
23493267 7 17530682104527160224
23557571 272 17458637721492370543
23559900 14 17603592889629518330
25 1 18410005559125329047
2838139 119 18198336265925457645
296302 2 18410013268586324492
335352 9 18413388722714365742
4072396 5 18338784651272624794
474 4 18270679886855726536
5104073 3 18411695529977534026
602551 16 16588312738448220107
77492 1 17418376882959550967
8272917 22 18272654497922434839
9981440 41 16980652731176777504

> <PUBCHEM_SHAPE_MULTIPOLES>
367.18
9.46
1.69
1.33
1.32
0.1
-0.47
2.57
0.73
-1.45
-0.24
1.13
-0.48
1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
775.942

> <PUBCHEM_SHAPE_VOLUME>
206.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$