25323326
  -OEChem-06192423203D

 38 40  0     0  0  0  0  0  0999 V2000
   -4.0091   -3.2631    0.3050 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0442   -0.3654   -1.6162 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0028   -0.0706    1.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822   -1.7109    1.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469   -0.3513   -0.6960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569    0.8729   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646    2.0332   -1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2890    1.3815    1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072    2.5006   -0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293    2.0220    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089    0.6056    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913    0.2511   -0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650    0.7108    1.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0050   -1.5488   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2309   -0.0012   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    0.4720    1.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932    0.1309    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969   -2.6744   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2779   -0.9258   -1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658   -0.0693   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741    1.7481   -2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880    2.8652   -0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639    2.1802    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5620    0.6104    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603    2.0629   -1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817    3.5892   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104    2.8411    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3322    1.2812    0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5197   -0.3122   -1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424    0.1581   -1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836    0.9555    2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1554    0.5592    2.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1227   -2.3611   -1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9844   -3.4857   -0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9615   -0.9674   -2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917   -1.9521   -0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8349   -0.4683    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0125    0.9676   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25323326

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
5
7
15
10
17
13
19
14
2
6
8
12
9
18
11
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.29
11 -0.14
12 -0.15
13 -0.15
14 0.57
15 0.08
16 -0.15
17 0.08
18 0.35
19 0.28
2 -0.36
20 0.28
29 0.37
3 -0.36
30 0.15
31 0.15
32 0.15
4 -0.57
5 -0.73
6 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0182673E00000001

> <PUBCHEM_MMFF94_ENERGY>
60.3133

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.564

> <PUBCHEM_SHAPE_FINGERPRINT>
11322862 65 18342181020952185807
11582403 64 15971509697710283913
11796584 16 18268431236028938582
12202030 40 18059860596792624494
12236239 1 17240766142395274549
12293681 4 17917149403266271777
12346177 29 18411133623716826966
12363563 72 18120654892584863119
12500047 106 18339355254314318516
12633257 1 16414368942536222967
12714826 92 18343026622244485635
13296908 3 17846499227583301990
13583140 156 18127664142257531778
13681431 1 17614842246622380997
14115302 16 18271816674589196884
14178342 30 18336533959085787186
15295992 7 16988843869591756153
15375358 24 17632287931295550056
15653759 3 18202563990605881000
15885798 251 18195247943667880587
16752209 62 18188757436128908443
16945 1 18269552741345194448
17357779 13 18128240367675601959
17539 30 18338507638719351719
1813 80 18120660386122016443
18186145 218 17986665974456162985
19784866 135 18339365266041782891
200 152 16225769622966259409
20600515 1 17537970934658865355
20645476 183 18261672554583489453
20645477 70 16701736039299253620
20871999 31 18409167722843866724
22112679 90 17822007618463952805
22224240 67 18269564845555013249
22620623 9 18410581690381094903
23402539 116 17386010546830970100
23419403 2 17488165184093071673
23493267 7 18200871782139266000
23526113 38 17703499996253807722
23557571 272 18192702560710211944
23559900 14 18129381515206870958
2748010 2 17846484972249515856
298252 57 17969505892344705913
3027735 51 18411699885491804427
3729539 64 17547307604813045510
4921388 177 18411982442414255445
5104073 3 18201432580757255706
59755656 520 18198062482944516909
6049 1 18059571442388099656
7615 1 17676486172570405196
77492 1 17313098636041576464
81228 2 18337105787052815115
90525 40 17749671775096145977
9709674 26 17988634207643596828
9981440 41 15979417522934198537

> <PUBCHEM_SHAPE_MULTIPOLES>
390.87
8.09
2.84
1.46
6.66
1.53
-0.17
2.48
0.83
-5.9
0.35
0.67
-0.25
0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
828.941

> <PUBCHEM_SHAPE_VOLUME>
219.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
