121582040
  -OEChem-06192423263D

 34 35  0     1  0  0  0  0  0999 V2000
    0.6082    2.0788    1.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387   -0.1647    0.5817 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669   -0.2804   -0.2355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975    1.1222   -0.7561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852    2.2210    1.1290 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.1396   -0.2286 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9303    1.4221   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5239    1.5406   -0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276    1.6322   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313    1.7933   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1735    0.1769   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295   -0.8610   -1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114   -0.0318    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -0.8103    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236   -2.1078   -0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6057   -1.2785    1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3617   -2.3165    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -2.2934    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9879   -2.9825    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552    1.5720    0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846    1.7845   -1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1319    2.3082    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0084    1.6277   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525    2.8741   -1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    1.3825   -2.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9408   -0.8990   -0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791   -0.7103   -2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080    0.7679    1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338   -2.9160   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2578   -1.4413    1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243   -3.2872    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198   -2.8114   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -4.0645    0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8866   -2.5040    0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121582040

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.02
11 -0.14
12 -0.15
13 -0.15
14 0.62
15 -0.15
16 -0.15
17 -0.15
18 -0.14
19 -0.3
2 -0.57
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.73
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.41
6 0.48
7 0.3
8 0.32
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 19 hydrophobe
1 2 acceptor
1 3 donor
3 4 5 9 cation
5 1 4 5 7 9 rings
6 11 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
54

> <PUBCHEM_CONFORMER_ID>
073F31D800000001

> <PUBCHEM_MMFF94_ENERGY>
31.0215

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17556576539654347752
10928967 22 18270408316016078783
11089746 13 10159702369936695904
11796584 16 18113888338933670755
12174731 88 17251165126109143314
12553582 1 17988650730546529573
12596602 18 17131556162208380802
12633257 1 16845576456562785515
13103583 49 17846791710376784315
13255334 9 18409730617237370446
13533116 47 18126000705830183627
13551218 46 18411423925511168435
13899415 180 17313096424508160932
14123255 352 9871744702295658786
1420 369 18410576171548631490
14251757 17 17676491674112561322
14251764 30 17750250260595462027
14848178 5 18335410258138980914
15163728 17 11242249589372549819
15239191 94 18340207504854263845
15342168 16 10954000535173244687
15352361 1 18410571773354505234
15375462 189 18200037368604061397
15537594 2 18340781432374997631
17492 89 18408041788767462462
17780758 139 17988360356233901962
18186145 218 15213017180488405133
193927 3 18186807975741709626
19784866 135 18342459218869051193
20281475 54 18339364170835522341
20291156 8 18410571773259267363
20403669 9 18341896268646766815
20621476 51 18131057273300546167
20645477 70 17822297915756955624
21033648 29 14620526588271028531
212916 134 15912784833864066943
21315759 227 17967528012502223274
21403212 168 18198633134269971481
21864079 5 8862941680004323696
221490 88 18334859424435786668
22620623 9 16951112972532763461
235170 7 16443339909844095679
23559900 14 18410562977398886488
27216 239 10447639228049591085
3472631 163 8501837864388750491
4283 87 18261665987441837786
44062 13 18042682806256647637
5104073 3 18200869561936560688
5365585 94 18114471105940796251
559249 180 18191864518507708917
633830 44 16298392348600970405
6431902 208 18408599258348272186
6433294 58 18265054819775476018
7970288 3 18192714673135879707
88748 71 18334861593035854394

> <PUBCHEM_SHAPE_MULTIPOLES>
364.33
11.21
3.21
1.12
4.1
1.21
0.08
10.14
-1.17
1.67
-0.15
-0.42
-0.24
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
760.839

> <PUBCHEM_SHAPE_VOLUME>
206.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
