32288451
  -OEChem-04242421183D

 43 45  0     1  0  0  0  0  0999 V2000
   -0.6686    2.7758    0.1302 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    0.9000    1.1576 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5897   -2.6157   -0.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945   -0.9582   -0.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923    3.9327   -0.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519    2.9688    1.5639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2100   -2.6493   -1.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493    1.6769   -0.4045 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4589   -1.9914    0.9808 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    0.5758    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    0.2009    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616    1.8676   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237   -1.1056    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085    1.2362   -1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661   -1.4040   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3721    1.1678    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0397   -0.4575    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0443    0.3487    0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0135    1.7709   -1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245    0.8395    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1042    0.8910   -0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9816   -0.5990    0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0019   -2.3257   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6341   -2.8607   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9881   -4.1859    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881   -0.2887    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791    0.8658    1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706   -1.8648   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561    2.0468   -2.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    0.3712   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138    0.9756   -2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0985    2.1828    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629    2.3037   -2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4945    1.5819    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8903    0.6697   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1998   -0.3075    1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9354   -0.6192    0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4310   -2.5335   -1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4751   -2.9864    0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9408   -2.2709    1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3627   -4.5809    1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2238   -4.9005   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9026   -4.0636    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 23  1  0  0  0  0
  4 17  1  0  0  0  0
  4 23  1  0  0  0  0
  7 24  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 19  2  0  0  0  0
 13 15  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
 15 17  2  0  0  0  0
 16 20  2  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
32288451

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.5
10 0.5
11 -0.14
12 -0.02
13 -0.15
14 0.36
15 0.08
16 -0.15
17 0.08
18 -0.14
19 -0.15
2 -0.08
20 -0.15
21 -0.15
22 0.48
23 0.56
24 0.57
25 0.06
28 0.15
3 -0.36
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.36
40 0.37
5 -0.65
6 -0.65
7 -0.57
8 -0.85
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
5 2 12 18 19 21 rings
5 3 4 15 17 23 rings
6 11 13 15 16 17 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
01ECAEC300000001

> <PUBCHEM_MMFF94_ENERGY>
45.4983

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.847

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18408610283196466151
11186622 123 18261104115694084506
11315621 246 18192161408295917598
11552529 35 18268430135815411736
12633257 1 15913322520134135409
13103583 49 17845950584224174465
1361 4 18340206281327408190
13989917 61 17544195338963061035
14251751 18 18335704983337498631
14251764 30 18342174479321186048
14347329 18 8790888453938041710
14950920 106 17346602997307572291
15250474 111 17971747775358505994
15352361 1 18338234968140825811
17492 89 18049726523338765779
17780758 139 18060423491259637673
18608769 82 18411981373901263650
19315092 285 17056119885651656291
19438510 23 10447661201139408895
20775530 9 18334853944210725555
21307412 95 18409719665613857887
21401589 2 10519713310709665567
22393880 68 18040709221539677152
23379529 103 18411423890544547702
23559900 14 18336537218987615872
25122255 55 18411987944241293158
312425 54 18131636681557420779
463206 1 18261680371672161307
54583773 228 18336274497051033654
56633871 153 18339935900177071507
6431902 208 18410571829279023823
7970288 3 18410855503342189519
8863177 126 18413670193433239714

> <PUBCHEM_SHAPE_MULTIPOLES>
482.88
14.35
4.41
1.18
9.67
1.86
0.15
14.19
0.05
-4.56
0.33
-0.86
-0.49
0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
1000.848

> <PUBCHEM_SHAPE_VOLUME>
279.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$