1717871
  -OEChem-04172422283D

 31 32  0     0  0  0  0  0  0999 V2000
   -1.7792   -0.2914   -2.7709 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1001    1.4569    2.4123 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -1.0564    0.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3553    0.3481    0.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064    3.3019   -0.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421   -0.4096    0.4631 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    1.7808   -0.2503 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928    1.1393   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591   -0.2104    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516   -1.7236    0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505    0.5463    0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021    1.4259   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    2.1856   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288    0.5115   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873   -0.3024   -1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284    0.4680    1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -2.6230   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5567   -1.1688   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981   -0.3985    1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1621   -1.2170    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084   -3.7630   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4836   -1.6378    1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923   -2.1278    1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093    2.4023   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200    2.4730   -0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452   -2.3379   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310   -1.8141   -1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1816   -0.4493    2.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9946   -1.8919    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248   -4.3774   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381   -4.1007    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  2  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  2  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1717871

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.44
11 0.69
12 -0.18
13 0.62
14 0.03
15 0.18
16 0.18
17 -0.29
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 -0.3
24 0.15
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.57
5 -0.57
6 -0.42
7 -0.49
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 21 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
6 14 15 16 18 19 20 rings
6 6 7 8 9 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
001A366F00000001

> <PUBCHEM_MMFF94_ENERGY>
54.0633

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
12236239 1 18130509742627174817
12363563 72 17895467008481308242
12553582 1 18048317743346811458
12596599 1 18268997479383350291
13140716 1 18047191036112094304
13965767 371 17413066151619418113
14787075 74 17342073138324331512
14844126 61 16748171481631236618
15375462 189 18131069389523788521
16945 1 18262238927335838188
1813 80 18196669405532345174
18927931 339 17758396267188944458
200 152 18339636849792751961
20645477 70 18261661666957523351
22112679 90 17560238175541574709
2255824 54 18264495164077756076
23419403 2 13633011257422917817
23557571 272 15791729702381909151
23598288 3 17704069547898971573
23598291 2 18130514019818704262
238 59 17683481308142847583
2748010 2 18117828911583285404
6287921 2 18059580139576197814
6992083 37 17984991383981780361
7097593 13 18199762370480036457
77492 1 18058456563726170789
81228 2 17615103517772738040

> <PUBCHEM_SHAPE_MULTIPOLES>
408.34
6.86
3.1
1.75
0.12
1.02
-0.38
2.62
1.29
-3.12
-0.48
1.81
-0.27
-1

> <PUBCHEM_SHAPE_SELFOVERLAP>
858.642

> <PUBCHEM_SHAPE_VOLUME>
229.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$