64962658
  -OEChem-05052413273D

 36 37  0     1  0  0  0  0  0999 V2000
   -2.1653    0.7393   -2.3359 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816    2.0532   -0.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390   -3.0568   -0.7228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362   -0.2184    0.0705 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301   -0.8204   -1.0741 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.5279   -0.5584 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5854    0.7494    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572    0.3388    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694    0.8718   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000   -1.4721    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525   -1.8798   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8209    0.5381    1.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7434    1.1198   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550   -0.0604    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876    0.3714   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916   -0.3470    1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.5167   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8609   -0.2017    1.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6936    0.2301    0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0646    1.1818   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313    1.8087    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731    0.1976    1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1105   -0.7294    0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644   -1.0257   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506   -2.2689    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5568   -1.3392    1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676   -0.0468    2.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8618    0.2128    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8231    1.5907    2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8091    0.8708   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3135    0.8825   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    2.2001   -0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587   -0.6754    2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8195    0.8526   -1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2785   -0.4226    2.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7596    0.3438    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64962658

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.36
11 0.57
14 0.12
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
24 0.37
3 -0.57
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.48
5 -0.73
6 0.36
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 5 donor
3 8 12 13 hydrophobe
6 14 15 16 17 18 19 rings
6 4 5 6 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
6

> <PUBCHEM_CONFORMER_ID>
03DF406200000002

> <PUBCHEM_MMFF94_ENERGY>
74.3055

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 17530960293548350041
11132069 177 18409448115436129578
11543360 7 14908178694342007576
12119455 92 18411692201720607986
121448 382 17916285303096289534
12236239 1 17346882230685776493
124424 183 17530676632723163233
12633257 1 18041579021648316713
13140716 1 18194684988722874160
13583140 156 17023729226110246196
13675066 3 17676198091949823936
14115302 16 14273748377565596673
14178342 30 18342466979727294291
15219456 202 18260549974644103671
15309172 13 18412261770213247128
15375358 24 18261111850913638697
16945 1 18337689576008266821
1813 80 12180119835633635330
18186145 218 17917991707015029392
18915476 22 18266449919684533343
19049666 15 17897725362625856005
19784866 170 18409456864258280648
20279233 1 18187090546520526179
204376 136 18342458187870924458
20600515 1 16588317089761696357
20645477 70 18199745843620182423
22079108 93 17846217816704313251
22182313 1 18189051988795492327
23402539 116 17022893576046122287
23419403 2 16738296905003781630
23557571 272 17531249392160310589
23558518 356 17829599566028994156
23559900 14 17313958385331196230
2748010 2 18117561725662004023
34934 24 17274822437376881369
4072396 5 18261101959487892232
42 15 16225763016958275168
4340502 62 18202571696146903979
465052 167 17749397004468335378
474 4 17632007662920021392
5104073 3 18266752290177948659
568465 68 18262249905604432977
57100710 210 16660637483699570087
58807428 26 18412818106213055634
59755656 520 17917705834213327958
633830 44 17632294618507064232
77492 1 17346599621827267167
81228 2 17898584076670264269

> <PUBCHEM_SHAPE_MULTIPOLES>
371.18
9.17
1.76
1.65
2.95
0.15
0.32
-0.96
-4.12
0.01
0.74
0.37
0.53
1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
766.438

> <PUBCHEM_SHAPE_VOLUME>
212.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$