19094
  -OEChem-04252402323D

 29 28  0     1  0  0  0  0  0999 V2000
   -3.0054    1.3144   -1.0606 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848   -0.6282    0.8628 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070   -1.5121   -1.4203 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468    0.3704   -0.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059   -1.2924   -0.8691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -1.2341    1.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171   -0.3753   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983    1.0410   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040    1.1919    0.4399 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1050   -0.3590   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275   -0.9062    1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155    2.6319    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.0318    0.6281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6056   -0.2106   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153    1.3244   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838    1.7534    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710    0.9200    1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7889    0.3160   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0386   -0.0418   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482   -1.3615   -0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418   -1.8744    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799   -0.2143    1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.0860    1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273    3.3236    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778    2.9232   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516    2.7683    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068    0.7339    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3246   -2.1691   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569   -1.9833    0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  6 13  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19094

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
47
38
18
6
32
35
44
31
54
24
53
30
9
34
12
13
50
3
5
45
8
27
2
39
14
4
16
43
23
29
10
36
28
21
17
11
26
19
48
37
22
52
15
49
33
41
40
25
51
46
42
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.29
13 0.56
14 0.87
2 -0.29
28 0.4
29 0.4
3 -0.29
4 -0.56
5 -0.68
6 -0.68
7 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
3 7 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00004A9600000001

> <PUBCHEM_MMFF94_ENERGY>
25.0828

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.489

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18043510755835046803
10130415 120 18409169908813603824
10751810 167 18187086122171467925
10922523 26 18410289203398335797
12119455 92 10159702343634070625
12500047 106 16988567848996625027
12932764 1 18410850005741326421
13296908 3 18413385440778998380
13693222 15 12895068548215460789
14252887 29 18272943721368066410
15375462 189 18409165523831310050
16945 1 17917705782024899681
17834072 14 18337375081386522160
18186145 218 18040432170368783765
201361 129 11242788367308122789
20201158 50 18408889520716767890
20361792 2 18342454859081405068
20645477 70 18268984448673581023
20711985 344 18194691367145122888
20871999 31 18187651284059615477
21028194 46 9511460017903485564
21501502 16 18127127709073531935
22802520 49 18261104193056009165
23402539 116 18261388915322933310
23557571 272 15792006822330392405
23559900 14 18335412414887381088
23598291 2 17987519376210439013
58051976 100 18271240621128210871
7364860 26 18127692849144386792
81228 2 18196656185718207032
9882013 296 11167645651169877077

> <PUBCHEM_SHAPE_MULTIPOLES>
276.11
6.75
1.93
1.29
0.63
1.05
0.02
-2.04
-0.66
-0.2
-0.11
-0.38
-0.43
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
496.349

> <PUBCHEM_SHAPE_VOLUME>
179.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$