44237407
  -OEChem-04252402043D

 41 42  0     0  0  0  0  0  0999 V2000
    3.4339    1.7701   -0.7229 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311   -2.2603    0.1849 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849   -1.2198   -1.6176 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555   -2.0027   -0.2201 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985    1.2394   -1.2606 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668    1.9694    0.7738 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647    0.2177    0.0998 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2334   -0.4241    1.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6956    2.4045   -0.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398    1.6370   -2.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9359   -3.1341   -0.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731    2.5213    0.1794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090   -0.0625    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819    0.6133    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482   -1.3957   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727    0.8472    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620    0.9900   -0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599    0.8679    1.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016    1.8756    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    1.6211   -0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818    1.4990    1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4716    0.1483   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791   -0.8657   -0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2941   -0.1156    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7089   -2.1439    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3237   -1.3937    1.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312   -2.4079    1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1187   -2.7956   -1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023    0.8185   -1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    0.5904    2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472    1.9301   -1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370    1.6902    2.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636    3.0040    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5391    0.3770    2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617   -0.6201   -1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9137    0.6609    1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9625   -1.5989    2.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581   -3.4014    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5704   -3.6998   -1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223   -2.5031   -2.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707   -2.0393   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 12  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  0  0  0  0
 11 25  1  0  0  0  0
 11 28  1  0  0  0  0
 12 19  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 35  1  0  0  0  0
 24 26  1  0  0  0  0
 24 36  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
 28 39  1  0  0  0  0
 28 40  1  0  0  0  0
 28 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44237407

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
60
63
25
75
14
39
61
71
57
24
48
34
17
4
76
10
7
65
38
50
3
46
78
64
70
41
5
27
82
56
20
6
55
79
54
23
69
19
32
15
59
35
45
72
80
68
43
28
16
53
81
29
73
2
74
58
22
44
12
18
66
9
33
21
62
52
13
77
67
31
26
47
36
37
40
30
49
8
42
51
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 1.45
10 -0.65
11 -0.36
12 -0.76
13 0.42
14 -0.14
15 1.02
16 1.02
17 -0.15
18 -0.15
19 0.2
2 -0.34
20 -0.15
21 -0.15
22 -0.01
23 -0.15
24 -0.15
25 0.08
26 -0.15
27 -0.15
28 0.28
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.42
34 0.4
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.68
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 acceptor
1 11 acceptor
1 12 donor
1 8 acceptor
1 8 donor
1 9 acceptor
6 14 17 18 19 20 21 rings
6 22 23 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
02A3025F00000001

> <PUBCHEM_MMFF94_ENERGY>
72.2415

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.616

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 15724226401871695964
10616163 171 18338520866517145814
11007060 377 17834408087593052988
11370993 70 18339361992949194348
12107183 9 18122065295441407705
12422481 6 18044066100066012352
12553582 1 18270692982184430456
12633257 1 18334852779979292770
12788726 201 17703238316702867385
13224815 77 18343305881197419638
13583140 156 18269842076360158593
14117953 113 18197212538627891318
14178342 30 17982729676242993840
14251757 17 17826501176647676637
14790565 3 17975418224603696756
17138139 8 17626093518733815222
17349148 13 17060338513797899637
17818456 19 18124321510239126737
1813 80 17313390006544108621
18186145 218 15646769002844543480
18681886 176 18343020030334745848
20511986 3 18340750607489542680
20626108 58 18336531802927639890
20645477 70 18408043996322513456
20715895 44 18049152281488659069
21033648 29 14548740573246413209
21315764 371 17131819989138182362
21421861 104 18267039279428852336
21857420 4 13354374833452095132
21860390 5 16443631328197403572
22393880 68 18340495576964161852
23559900 14 17986966149857280198
27425 322 16733263564288723333
3004659 81 18335985285555905464
3680242 22 18263926531613531802
392239 28 17773856710824363890
460360 51 18118136774734054969
463206 1 18334576875790994954
484985 159 15222545252529918314
5309563 4 17399806385149671275
6287921 2 17916877794351802294
633830 44 16515400772473591261
6823239 73 18129678400083284454
7064713 232 18130776842126968898

> <PUBCHEM_SHAPE_MULTIPOLES>
507.98
9.6
3.26
1.57
4.39
1.22
-0.01
0.3
1.09
-2.39
-0.72
-0.48
0.06
-1.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1083.136

> <PUBCHEM_SHAPE_VOLUME>
286.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$