14594
  -OEChem-05191316303D

 26 26  0     1  0  0  0  0  0999 V2000
    2.9715   -2.1183   -0.8442 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7095   -1.4064    1.3815 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186   -1.4873    0.5340 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026    0.7296   -0.8293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063    1.4199    1.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8950    0.7700   -0.5914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840    1.5355   -0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986    0.7259   -0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437    0.4462    0.0771 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7771    1.2322    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7884   -0.5218   -1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111    1.2388    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839   -1.0144    0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9140   -1.2720   -0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6367    0.4888    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8381   -0.7666    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207    1.3553   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5991    2.6090   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573    1.1096    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8567    0.6287   -1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3664   -1.2188    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -0.9251   -1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3631    2.2147    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707   -2.2498   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3562    0.8816    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0378    1.6208   -1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14594

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.29
10 0.57
11 -0.15
12 -0.15
13 0.58
14 -0.15
15 -0.15
16 0.19
2 -0.29
20 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
3 -0.19
4 -0.68
5 -0.57
6 -0.73
7 0.2
8 -0.14
9 0.58

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 donor
6 8 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000390200000003

> <PUBCHEM_MMFF94_ENERGY>
25.4198

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.418

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 8286191764817606566
10618630 7 18261111850676294508
12006461 19 18408606984977885907
122479 349 11024103261196591973
12251169 10 17775289404128585141
12553582 1 18272928345210982684
12596602 18 16128650872965213675
12616999 72 18410023139117561822
12633257 1 17489306433959919339
12892183 10 17418094282511284051
13675066 3 17917144992534908768
14123260 362 10159689244036455058
1420 369 18333727996874600218
14251705 54 18269836415587903382
14252887 29 17275109414364732836
15239191 94 18333448724967874114
15375462 189 18343862234149490112
17804303 29 18202007650718203285
17959699 21 9799425399221799571
1813 80 17967825928613165005
18186145 218 12973895771095208564
19422 9 18334298651645889921
20281475 54 18407758140294551052
20442098 301 18131909360340933990
20645477 70 18334288781810836199
20671657 53 17458063772101415165
22485316 2 18334294270858434309
2255824 54 18266743678352398644
22646028 28 18334009476008933034
23402539 116 17385718063668716836
23557571 272 15502365742822158340
23559900 14 17201942361233427652
2838139 119 12750421094108157131
4028521 119 8430309151763496723
5104073 3 18411419501056362481
76465 3 17749943367806763578
83771 10 18334856129858455453

> <PUBCHEM_SHAPE_MULTIPOLES>
309.02
9.57
1.95
1.17
2
0.39
-0.1
4.83
-2.4
0.32
0.12
0.5
0.1
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
612.689

> <PUBCHEM_SHAPE_VOLUME>
184.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$