69822863
  -OEChem-04192402383D

 30 31  0     1  0  0  0  0  0999 V2000
    1.7497    3.5972    0.3412 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892    0.5391    1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782   -1.0377    0.3002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869   -2.3876   -1.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4447    1.8403   -0.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259   -0.8640    0.4385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305    0.1548    0.0995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200   -1.5082    0.3802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9214    0.1127   -0.2628 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1071   -0.2748   -0.5336 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8026   -1.0151   -0.7519 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6543    0.9479    0.2540 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0761   -0.7717    0.5668 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2610    2.1192   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151   -1.8466    0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328   -0.2364    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6147    0.6309   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407   -0.0524   -1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470   -0.5636   -1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153    1.2575    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368   -1.5060    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156    1.8525   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0996    2.4005   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7857   -0.5128    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478   -2.4485   -1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220   -2.8495    0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337    4.5236   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347    3.9562    0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1147   -0.8564   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7147    0.6998   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69822863

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 0.28
11 0.28
12 0.28
13 0.54
14 0.17
15 0.04
16 0.43
17 0.72
2 -0.56
24 0.4
25 0.4
26 0.15
27 0.1
28 0.1
29 0.37
3 -0.68
30 0.37
4 -0.68
5 -0.57
6 0.31
7 -0.71
8 -0.57
9 -0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 9 donor
3 6 8 15 cation
3 7 8 16 cation
5 2 10 11 12 13 rings
5 6 7 8 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0429698F00000001

> <PUBCHEM_MMFF94_ENERGY>
49.062

> <PUBCHEM_FEATURE_SELFOVERLAP>
58.581

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17968933072978418949
10608611 8 18336828713874380657
11615756 256 18336273422101303909
116883 192 18053389795143946324
11715629 250 18123189275202203000
12654215 9 18412266138384969124
13134695 92 18411129226282258564
14250199 8 18413109476535595797
14415576 193 18411421747339789516
14648413 74 18337394949636032584
16945 1 18270419225469841362
17041 50 18411990143622913564
17802600 8 18261106357613784405
18186145 218 18339080376718493809
200 152 17275101700160675603
20201158 50 18343305838163519502
20233049 118 18187081702971919060
20606313 2 18412263921986574702
20645477 70 17846223202498707950
21524375 3 18041277678042293395
22289505 5 18265607697882752621
23402539 116 18268699533354329934
23419403 2 14292014950737956130
23557571 272 17679873888033601259
23559900 14 18412259562267916570
2748010 2 18122915484127472896
3060560 45 18202568380210404462
3524813 1 18114173091155649021
5281201 14 18341336604516874053
5939293 188 18409442626758478400
6049 1 18117016539751386643
7364860 26 18340487867323934752
74978 22 18335702766643848115
81228 2 17981340992909491112
93112 12 18410577305282633207
9709674 26 18411423938048053703

> <PUBCHEM_SHAPE_MULTIPOLES>
310.3
7.23
2.94
0.86
6.42
2.26
0.02
1.33
0.9
-2.07
0.1
-0.28
-0.09
0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
636.584

> <PUBCHEM_SHAPE_VOLUME>
182.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$