5370615
  -OEChem-03151608113D

 36 37  0     0  0  0  0  0  0999 V2000
    0.7133   -3.2864    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228   -3.2928   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864   -2.0776   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5104   -2.0972    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0776   -1.2218    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0532   -1.2027   -0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343   -0.0242    0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218   -0.0160   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362    0.5178   -1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839    0.4723    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    0.5415    1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703    0.5926   -1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536    1.6527   -1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4125    1.5967    1.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4495    1.6766    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3988    1.7172   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    2.2321   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2698    2.2192    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984   -3.3548    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303   -4.1829   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -4.1990    0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069   -3.3504   -1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5635   -1.9568   -1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358   -2.0180    1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -1.4009    1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286   -1.3395   -1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9250    0.1147   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    0.0347    1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8919    0.1197    2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826    0.2127   -2.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028    2.0890   -2.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3085    1.9915    2.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556    2.1280    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0664    2.2021   -1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177    3.1166   -0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8360    3.0956    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  2  0  0  0  0
  3 23  1  0  0  0  0
  4  6  2  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  2  0  0  0  0
 11 29  1  0  0  0  0
 12 16  2  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 14 18  2  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5370615

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
11
30
3
25
10
4
2
6
14
8
28
9
12
15
26
20
16
17
23
24
13
7
21
5
29
27
22
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 0.14
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 0.14
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.29
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.29
5 -0.18
6 -0.18
7 0.03
8 0.03
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
4 1 2 3 4 hydrophobe
6 7 9 11 13 15 17 rings
6 8 10 12 14 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051F2F700000001

> <PUBCHEM_MMFF94_ENERGY>
43.5868

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18272089413375470393
10670039 82 18264220282170744148
10928967 22 9151173185643614480
10937287 8 18411699885174624143
11370993 70 18410568487598788385
11640471 11 18411130338051332815
12107183 9 18263062398091211554
12173636 292 18340767143156155263
12633257 1 15719399455177569449
12788726 201 18121765394992089555
12978246 48 18263085568511500809
13828863 39 15142961883397933260
13965767 371 18114172008886712892
14123255 52 18410857659151417350
14251764 75 18341343218661878889
14767858 380 18198319910726255879
14848178 96 18412544280050489076
15003188 8 18261096474688561540
15342168 16 18337956688809641989
1741750 31 18411701027688769914
17810953 82 18265333906745088837
17834072 32 18409166631948547148
1798214 55 18411140229392365204
20291156 8 9223231857717651590
20621476 13 18192144893746205005
21427221 339 18041822005249511210
21475661 188 17607521333117091541
21860390 5 17840305514969679567
21864079 5 18410575088958390519
22182937 141 18337960098486310179
22749437 52 18410852165888265252
235170 7 15697995275215170612
23558518 356 18334851748939988562
469060 322 18120388798117869467
474 4 18338231549310058187
5048184 11 18410295830221630492
6034566 193 18261686972794399469
6328613 192 18336265730648060148
633830 44 18129949949332142191
7064713 232 18336254730493172588
7808743 9 18265619968952411492
8199 26 18411699897964418114
9981440 41 18338507633770958435

> <PUBCHEM_SHAPE_MULTIPOLES>
370.43
10.06
3.69
1.26
0.13
2.88
-0.01
-10.2
-0.13
-0.01
0.04
-0.05
-0.58
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
776.972

> <PUBCHEM_SHAPE_VOLUME>
199.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
