44150680
  -OEChem-10101916053D

 31 31  0     0  0  0  0  0  0999 V2000
    1.4132    1.7288   -0.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274   -0.5551   -0.1855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   -0.3991   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379   -1.9203    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    0.5646   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946    0.7551    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    0.2769   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814    0.9045    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186   -1.4041   -0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349   -2.2648    1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869   -0.1004   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055   -1.2545   -0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1311    1.5300   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029    2.1384    0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8490   -2.6759   -0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314   -2.0153   -0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    1.5300    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6031   -0.3989   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444   -0.1936    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254   -2.2993   -1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416   -1.5463    2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424   -2.2815    1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803   -3.2565    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3686    0.0037   -0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3329   -2.0315   -1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608    2.2478    0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0070    2.0246   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    1.2766   -0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023    2.0485    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949    3.0205    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0962    2.3153    0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44150680

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
55
47
23
40
54
7
19
30
24
34
35
51
21
37
53
50
46
5
13
16
27
29
42
20
4
49
6
14
15
26
45
31
33
25
22
52
39
56
10
2
48
32
17
28
9
38
43
11
1
36
41
18
44
12
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
11 -0.15
12 -0.15
14 0.14
17 0.15
2 -0.48
20 0.15
24 0.15
25 0.15
3 0.12
4 0.3
5 0.57
6 -0.15
7 0.06
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 13 hydrophobe
6 3 6 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
02A1AF9800000003

> <PUBCHEM_MMFF94_ENERGY>
45.5719

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18187937105901847792
108231 29 17616535498502941739
10980938 120 18335704879936426112
12202030 40 15864928521018113283
12346645 44 18410855481856238382
12932764 1 17969227720244980823
14144814 61 18412262800836612519
14325111 11 18341615936199577620
14897335 6 18341330011488996765
15279307 12 18410573985283729223
15309172 13 17895472639304557204
15442244 35 18196652891319547830
15490181 8 18117574018174942054
15536298 74 18272089366663547566
15669948 3 18059846277598591231
15775835 57 18341057341126833505
16945 1 18199196254961677039
1741750 31 17988368065884996209
18186145 218 18334577962581303140
201361 129 18336267851517651906
20510252 161 17903923605750261178
21501502 16 18340763741605022295
21524375 3 18336546131170576092
22445834 79 18335700507754852827
23236772 104 18411418440341682539
23402539 116 18129372872788218398
23552423 10 18408881845694645071
23559900 14 17775290448396592012
23598291 2 18267579122273500655
2748010 2 16539890963820982655
305870 269 18334011674984631322
3312278 4 18338231686817654991
353137 74 18339637949114423743
474 4 18186806915127594956
53812653 8 18272087214610658095
603831 33 18271228513288394847
63268167 104 18334288730424111709
633830 44 18335993021087411572
7364860 26 18270964531650326414
7832392 63 18270686359286954580
8030462 33 18272074011907447119
9981440 41 17476630353788533648

> <PUBCHEM_SHAPE_MULTIPOLES>
277.26
6.14
2.35
0.95
1.83
0.24
-0.24
-2.95
0.08
0.34
-0.54
-0.06
0.32
-1.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
559.157

> <PUBCHEM_SHAPE_VOLUME>
163.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$