36339
  -OEChem-10171908543D

 34 35  0     1  0  0  0  0  0999 V2000
    3.1651   -0.5864    0.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980   -0.4837   -1.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592    1.1530   -0.0775 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    2.5453    1.4990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134    0.4690   -1.0657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9283   -0.2633   -0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959    1.4405   -2.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569    0.8841    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    2.1387    0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064   -1.5304    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1931    0.3187   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085    1.7675    1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581   -0.0922   -0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7492   -2.2153    0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2358   -0.3661    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0140   -1.6331    0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0398   -1.5743   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0609   -1.9719    0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164   -0.3022   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356    2.3211   -1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227    0.9388   -2.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942    1.8041   -2.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553    2.5397    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258   -1.9958    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3981    1.3070   -0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744    1.8892    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763   -3.2016    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2201    0.0879    0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8257   -2.1660    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534   -2.4494   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465   -1.1576   -1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7474   -2.7275    0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6406   -1.1009    1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5652   -2.3721    1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36339

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
124
112
126
111
139
74
43
105
80
85
99
142
116
117
127
45
115
121
49
97
91
93
22
65
55
59
72
15
138
95
40
58
144
132
63
106
98
71
28
56
69
108
25
83
32
119
5
94
137
89
66
8
7
20
60
131
11
123
2
104
102
133
29
31
27
9
92
84
10
41
79
30
125
61
118
57
100
4
70
88
122
42
44
82
12
120
53
113
14
19
128
114
87
68
78
136
3
51
21
38
34
23
96
37
50
26
67
17
130
135
62
35
77
48
36
64
6
141
13
86
18
143
76
46
90
110
16
107
109
33
47
52
103
81
39
54
101
134
24
129
75
73
140

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.43
10 -0.15
11 -0.15
12 0.08
13 0.81
14 -0.15
15 -0.15
16 -0.15
17 0.28
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.05
4 -0.57
5 0.4
6 -0.14
8 -0.24
9 0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 3 4 9 cation
5 3 4 8 9 12 rings
6 6 10 11 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00008DF300000001

> <PUBCHEM_MMFF94_ENERGY>
37.1386

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18341330015789271186
1100329 8 16827847587536982017
11640471 11 15481828055368891305
12202030 40 18262509411638710773
12506688 2 18410299116014147162
12507560 18 18341047402968045833
12553582 1 17988926669552865478
12633257 1 18130522906528208235
12714826 92 18187355489677491182
12760667 363 18339638924025150694
12824470 246 18187930525932751106
13103583 49 18059030435581050867
13533116 47 18125442162471140131
13544592 145 18261941999615208613
14115302 16 18260272914724864534
14251740 79 17896604990300375354
14251764 30 17023484026548884427
14863182 85 16749316678735987695
15061688 2 11743844642459710347
15422964 175 18130516214852967390
16752209 62 16951382417896635487
17804303 29 18409175432669008431
18186145 218 13623819370379389839
19049666 15 18412822508480394929
19784866 135 18040433261459048107
21061003 4 18202276996401061630
23175994 123 18272651212219367725
23227448 37 8357097045137321826
23419403 2 18340185463024377292
23557571 272 17531795965335327972
23559900 14 18334008427831334052
23598291 2 14491570319630778693
3286 77 18341331188500050359
458136 41 17979635967986612552
633830 44 14418141720292010583
81228 2 17771366178973685352

> <PUBCHEM_SHAPE_MULTIPOLES>
348.73
7.81
2.59
1.44
3.91
0.12
-0.47
-7.15
1.36
0.52
0.96
0.08
0.77
0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
736.241

> <PUBCHEM_SHAPE_VOLUME>
197.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$