66592208
  -OEChem-04262404123D

 35 36  0     0  0  0  0  0  0999 V2000
   -3.0878    2.2249    1.4894 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4510    1.2526   -0.3456 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4000   -0.7317    1.9282 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    0.4574   -0.0447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146    0.6666   -0.4114 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024   -1.7989   -0.1361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351    0.0639   -1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542    1.1259   -1.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991   -1.0731   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042    1.5937   -0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565   -0.5596    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    0.4231    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520    0.1080   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4596    0.7283    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8850   -1.1003   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233   -0.7648    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7002    0.1405    0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1257   -1.6884   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0334   -1.0680    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8219   -0.3191   -2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    1.9892   -2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502    0.6960   -2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841   -1.6298   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903   -1.7912   -0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    2.1481    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    2.2746   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026   -1.4023    0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996   -0.0895    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    1.5167    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2294   -1.6354   -1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4189    0.6108    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3862   -2.6292   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9993   -1.5259    0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198   -1.7416   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024   -2.6667    0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 29  1  0  0  0  0
  6 16  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66592208

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
74
24
69
56
2
71
13
60
72
48
53
36
47
61
3
57
4
55
40
51
70
73
54
64
18
41
62
14
21
10
17
52
27
20
30
12
39
68
31
32
16
37
33
29
34
44
65
8
9
43
58
35
45
46
38
28
26
42
23
6
15
25
19
7
5
67
49
11
22
63
59
66
50

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.3
11 0.3
12 0.63
13 0.1
14 0.18
15 -0.15
16 0.63
17 -0.15
18 -0.15
19 -0.15
2 -0.57
29 0.4
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.37
35 0.37
4 -0.66
5 -0.87
6 -0.8
7 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 5 cation
1 5 donor
1 6 donor
6 13 14 15 17 18 19 rings
6 4 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03F81DD000000001

> <PUBCHEM_MMFF94_ENERGY>
46.9726

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
12107183 9 17837216973958764826
12236239 1 18335703866925537467
12251169 10 18413393137692637445
12363563 72 16660364770598412429
12507560 40 17560524997293327871
12596602 18 18412258458767251240
12633257 1 17846510252864825057
12670546 56 17703778215561067838
12892183 10 17988915665799082402
13167823 11 18411138038927616706
13533116 47 18188213225106912305
13544653 18 17095241410450851548
13583140 156 17131537363215426274
13675066 3 17418090992835367006
13914758 101 18260541200843465789
13965767 371 17621063983450562953
14178342 30 18270412581360961437
14252887 29 17458622341699851660
14341114 176 18412270540409936523
14341114 328 18272941535187521465
14386348 63 15936411160510758625
14420673 8 17912654497143701742
14739800 52 17915735590807393088
15848702 151 18408885105469464126
17349148 13 18334018323821060171
17862501 102 18410574006932281703
17870717 6 13623529026685603099
17959699 21 10592051257973292702
1813 80 17749116551984121654
18222031 100 18040150721267307094
19050596 39 18341901818118474649
19784866 34 12463570677214051333
200 152 18260261993245522871
20432913 95 17530964691599863080
20645476 183 9079117731337643961
20645477 70 16515686696803857484
20739085 24 18259991461650401364
20871999 31 11746940893078878289
21033648 29 15984823701127186024
21065198 48 18412267237422051113
22646028 1 18408039632577581967
22950370 63 18261679169133903222
231179 274 15123511389025858103
23175994 123 15864073182955727837
23402539 116 17988920094300657557
23557571 272 17202783552216669929
23559900 14 17488486116544116037
25 1 12463570694599629244
26918003 58 18187649150236121283
3286 77 18411414050737594832
4259306 186 16298660599499425058
465052 167 17894916234686571018
5104073 3 18410011043809194161
573450 72 18341895190773018345

> <PUBCHEM_SHAPE_MULTIPOLES>
366.2
11.02
1.82
1.38
2.04
0.35
0
-2.51
4.2
-0.86
0.17
0.56
0.29
-1.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
758.164

> <PUBCHEM_SHAPE_VOLUME>
208.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$