9641949
  -OEChem-05102409313D

 50 52  0     0  0  0  0  0  0999 V2000
    2.3918   -0.8702   -0.7326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634   -1.7912   -0.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783   -2.6399    1.9015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5743    1.1624   -2.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6455    2.0783   -2.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687    2.1340    1.3765 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039    1.4228    0.5944 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320   -2.2164   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869   -2.2019   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992   -0.5518   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183    0.4603    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098   -2.3993   -1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133   -2.0460    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892   -2.2414    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7704   -2.4118   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474   -2.0585    1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7037   -1.2591   -1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    0.7686    0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412   -0.9511   -0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9780    1.2093    1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    0.0629    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    2.4407    0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765    2.0104   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6078   -2.2562    0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678    2.3162   -0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896    3.1797    1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200    3.0538    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810    3.4855    1.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265    1.8656   -2.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7813   -1.7558   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593   -2.6163    0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857   -2.8392   -1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960   -2.5324   -2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374   -1.8977    2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803   -2.5670   -1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5568   -1.9199    2.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4650   -2.0449   -1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6250    1.5571    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8287   -1.4989   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504    1.6394    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4085    0.3034    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078    1.4346   -0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605    3.5226    2.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595    2.4582    2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299    3.3020   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444    4.0596    1.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1622   -2.7652    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0308   -1.0927    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2402   -1.3640   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937    0.8616   -3.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 24  1  0  0  0  0
  2 30  1  0  0  0  0
  3 24  2  0  0  0  0
  4 29  1  0  0  0  0
  4 50  1  0  0  0  0
  5 29  2  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 44  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  2  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  2  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9641949

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
81
88
7
83
20
64
90
62
28
19
58
8
33
91
76
80
30
68
92
10
74
66
35
25
86
24
54
50
23
57
44
77
4
75
21
26
82
36
6
29
69
13
85
78
89
34
71
49
31
84
79
56
15
17
42
2
87
51
65
55
43
67
41
14
37
46
63
59
73
53
38
18
61
45
72
12
27
32
52
47
93
70
60
16
40
11
39
22
3
5
9
48

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.36
10 0.08
11 0.09
12 -0.15
13 -0.15
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 0.3
21 -0.15
22 0.1
23 -0.15
24 0.63
25 0.09
26 -0.15
27 -0.15
28 -0.15
29 0.63
3 -0.57
30 0.28
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.06
41 0.15
42 0.15
43 0.15
44 0.4
45 0.15
46 0.15
5 -0.57
50 0.5
6 -0.46
7 -0.49
8 -0.14
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
3 4 5 29 anion
6 10 11 17 18 19 21 rings
6 22 23 25 26 27 28 rings
6 8 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00931FDD00000001

> <PUBCHEM_MMFF94_ENERGY>
102.6366

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.812

> <PUBCHEM_SHAPE_FINGERPRINT>
10688039 33 18262525917187544794
11646440 116 18264221355965919763
12156800 1 17909875056170249741
12293681 4 18262810699600875410
12422481 6 18196684893463723739
12788726 201 18265914612335625524
13165053 103 17912916194075862366
13402501 40 18412542141293880247
14040221 97 18046057440073270156
14279260 333 17841430333309764958
14363568 33 17544493297358530729
14931854 50 18126264390408712085
150020 26 17543083724111066283
15968369 153 17845636088995625009
16067689 68 16735476804450795272
17357779 13 18339356473831894331
18603816 31 14548192991677650654
21360443 126 18335701594186750781
22182313 1 18272078431792687888
3052486 1 18333445431371438816
3380486 145 18055067932796812451
354706 132 18122077416192467300
4058900 60 17758671157764369741
437795 51 18268981013301689877
4409770 3 18412258441592851030
469060 322 17530694194744080023
59755656 520 18193285087509664052
7237137 82 18336839662495176196

> <PUBCHEM_SHAPE_MULTIPOLES>
578.08
11.21
4.7
1.88
12.73
1.63
-0.76
-3.23
-1.2
-6.06
1.19
-1.73
0.76
2.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
1248.667

> <PUBCHEM_SHAPE_VOLUME>
316.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$