24891967
  -OEChem-04182422143D

 54 57  0     0  0  0  0  0  0999 V2000
   -2.2181    2.2821    1.9003 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    0.5416   -2.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3584    2.8624   -0.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997    3.2123    1.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1277    0.6536   -2.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546    1.3270   -0.6474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362   -2.1879   -1.7097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700   -0.2264    1.2248 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    0.9821    1.8631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676   -0.9807   -1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283   -1.2283    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336   -2.6178    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6122   -3.2050   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337    0.3323   -1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    2.7390   -1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315    0.9786    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381   -3.4474    1.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -4.5880   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3633    3.1215   -1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205   -4.8320    1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003   -5.3911    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111    2.0085    2.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803    2.1498    1.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048    0.7529    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6559    3.2004   -1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373   -0.4893    1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294    1.7696    0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7191    0.3019   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1944   -0.7147    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866    1.5440   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9252    0.0661   -1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9799   -0.9170   -0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5660   -2.3210   -2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656    2.8766   -1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984    3.4252   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307   -3.0259    2.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006   -5.0256   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903    2.5449   -2.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3678    4.1864   -1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229   -5.4780    2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101   -6.4694    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457    1.0351    3.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295    2.7725    3.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167    0.1850    2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9139    2.5996   -1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7108    4.2661   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3764    2.9854   -0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366   -1.2909    1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969    2.7556    0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589   -1.6956    0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4837    2.3484   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7535   -1.9175   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0227   -0.9219    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9618   -0.6017   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  2  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 23  2  0  0  0  0
  5 31  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 44  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  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 42  1  0  0  0  0
 22 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 29  1  0  0  0  0
 26 48  1  0  0  0  0
 27 30  2  0  0  0  0
 27 49  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 32  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24891967

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
70
48
12
44
112
62
75
91
98
99
34
27
76
59
93
107
77
72
53
46
102
108
84
103
69
95
49
123
118
81
57
10
37
78
47
115
41
111
86
50
58
7
94
20
124
63
97
21
119
24
65
68
13
23
3
89
109
100
114
120
2
83
79
45
74
25
26
4
54
1
52
96
113
61
101
40
15
67
110
106
104
22
55
51
5
105
14
87
35
32
29
116
122
16
18
64
88
80
92
39
19
6
117
71
73
82
42
9
36
30
60
56
17
28
90
66
121
33
31
43
85
38
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.37
10 -0.24
11 0.12
13 -0.15
14 0.71
15 0.3
16 0.65
17 -0.15
18 -0.15
19 0.28
2 -0.57
20 -0.15
21 -0.15
22 0.29
23 0.57
24 0.12
25 0.28
26 -0.15
27 -0.15
28 0.09
29 -0.15
3 -0.56
30 -0.15
31 0.42
32 0.06
33 0.27
36 0.15
37 0.15
4 -0.57
40 0.15
41 0.15
44 0.37
48 0.15
49 0.15
5 -0.57
50 0.15
51 0.15
6 -0.42
7 0.03
8 -0.57
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 cation
1 7 donor
1 9 donor
5 7 10 11 12 13 rings
6 12 13 17 18 20 21 rings
6 24 26 27 28 29 30 rings
6 6 8 10 11 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
18

> <PUBCHEM_CONFORMER_ID>
017BD23F00000008

> <PUBCHEM_MMFF94_ENERGY>
86.3023

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.028

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 17986133979065098307
107951 10 18338796719450218863
10928967 22 17558282179069265990
11285246 1 18055882559702710117
11578080 2 17831876655428049481
11607047 403 17387420030627731995
11621639 254 17174373422012558380
12156800 1 17048301145884333170
12522641 126 17975669733598299655
12788726 201 18044634602958641611
13135754 10 17342137897898950538
13257819 37 18335135354831400941
133893 2 17477485301161343097
14114211 68 18195524788506082325
14251757 5 18411986866652550394
17809404 112 17416382433644462456
20775530 9 17977103788476187218
22440779 20 17825968175659505163
23428019 142 18340764858771500502
23466295 7 18269285706317220794
3383291 50 17561081388821307815
3737641 26 17695359457312448378
4015057 19 16844995867226744352
404807 14 17773036577428411575
4058900 60 18121788227243502161
44802255 64 18187938222529944012
484985 159 18271821128581104938
5265222 85 18408604738394271765
563151 40 18340764863266505895
58260988 521 18337411365628850857
58260988 587 17829613856007686477
58260988 647 17343769659365679039

> <PUBCHEM_SHAPE_MULTIPOLES>
618.99
10.56
6.43
2.4
21.55
8.97
-0.23
-5.38
6.34
-9.66
-0.78
-0.73
-1.12
1.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
1333.16

> <PUBCHEM_SHAPE_VOLUME>
343.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$