9819043
  -OEChem-07012623203D

 37 38  0     1  0  0  0  0  0999 V2000
    4.3996    1.5025   -0.0002 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.8960   -0.8072   -1.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -3.7951   -0.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282   -2.8863    1.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116    0.3373   -0.5834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3144    2.3768    0.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774    2.3495   -1.1597 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3938    0.8942    0.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6262    1.6652    0.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347   -0.0426   -0.2267 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.3517   -0.5378   -0.4383 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937   -2.6163    0.3871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0224   -1.9570    0.7510 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9624   -1.5592   -0.4858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3586   -1.2046   -0.5242 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8288   -0.5939    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701   -0.1920   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738    1.1351    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4125    0.8761   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669    2.2378    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505    2.1022    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8547    0.7154   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775   -2.9089    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202   -1.2681    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500   -2.0012   -1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795   -1.8292   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253   -1.1388    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371   -0.0475    1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -4.1505   -0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1124   -3.5238    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924   -1.1861   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    1.1948    0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    3.1873    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    2.9659    0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490    2.0572    1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7933   -1.3571   -0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3554   -0.6766   -0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5 16  1  0  0  0  0
  6 35  1  0  0  0  0
  9 22  2  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  2  0  0  0  0
 11 22  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  CHG  2   7  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
9819043

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
37
57
88
74
36
20
65
24
31
84
50
33
18
60
87
4
67
27
42
26
39
82
77
14
70
48
53
15
59
86
8
44
49
73
64
3
23
83
16
75
58
90
52
30
11
76
38
6
40
13
62
29
61
45
32
71
5
47
72
25
63
19
78
68
22
89
56
55
43
7
85
79
69
46
54
66
81
28
34
80
12
35
1
41
10
17
9
21
51

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.44
10 -0.21
11 -0.8
12 0.28
13 0.28
14 0.28
15 0.77
16 0.28
17 0.21
18 0.21
19 0.09
2 -0.56
20 -0.15
21 -0.15
22 0.54
29 0.4
3 -0.68
30 0.4
31 0.15
32 0.15
33 0.15
34 0.15
35 0.5
36 0.37
37 0.37
4 -0.68
5 -0.55
6 -0.77
7 -0.95
8 -0.95
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 6 7 8 anion
5 2 12 13 14 15 rings
6 10 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0095D3A300000002

> <PUBCHEM_MMFF94_ENERGY>
42.567

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.027

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18334571343672689957
12403259 327 15357992186672927972
12769317 202 18339911619856567316
12788726 201 17394471516202947198
14251764 30 12967125060306999325
14341114 328 18342457006897284473
14528608 73 18343580746340878749
146900 427 18272095976554919545
14767858 380 18340757260863253351
14787075 74 18413385462644140573
14790565 3 18412829118240235417
15342168 16 18261115200977801572
204376 136 18334579057212439846
20567600 254 18409158909660769492
21452121 103 18263639576273978930
21524375 3 18412543202461928382
22620623 9 16557612217727372391
23227448 37 18271803578964561581
23559900 14 17980756039680538343
34934 24 18343015563426125397
350125 39 18337108965297186342
392239 28 18409738378232400667
4340502 62 18186807954984206899
44154327 71 18408041823243355908
474 4 18409168796622691812
474229 33 18409447020361900395
5104073 3 18190186689913205569
5312544 6 18408319982209447126
5486654 2 18410858797687074589
59755656 520 18334571369754126550
6138700 20 18341896260510174676
6333272 397 18409166584661643970
67856867 119 18265608788756933723
6913067 236 17821720633650538381
7364860 26 18196373606918914382
7808743 9 18191590968094189532
84936 182 18269275664630967568
9981440 41 18409164433004887778

> <PUBCHEM_SHAPE_MULTIPOLES>
399.68
10.4
3.52
0.89
2.07
1.96
0
-8.28
-0.32
-2.13
0.41
-0.52
0.05
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
825.863

> <PUBCHEM_SHAPE_VOLUME>
231.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
