69898011
  -OEChem-04192401103D

 33 34  0     0  0  0  0  0  0999 V2000
    0.7318   -1.0522    0.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559    0.8470    0.0192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7936   -1.3731   -0.0282 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.1586    1.2005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9445    0.3074    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668    1.1355   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    1.1386    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3452    0.5775   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005   -1.0788    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703    0.1640    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5011   -0.8086   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788   -1.6367   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9293    2.6234   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829    0.4623    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718    0.1884   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9132   -0.4378   -1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480   -0.4492    1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193   -0.7661   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669    1.7457    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385    1.8253   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973    1.8618    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2236    1.2189   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876   -1.7900    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888   -2.7183    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9051    3.1216   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858    2.9577   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4059    2.9646    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898    0.4465   -2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9070   -2.3781   -0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6079   -0.7736   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4073   -0.6701   -2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778   -0.6842    2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4866   -1.2547    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69898011

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.57
11 0.1
12 -0.15
13 0.14
14 0.17
15 -0.15
16 -0.15
17 0.16
18 -0.15
2 -0.55
21 0.37
22 0.15
23 0.15
24 0.15
28 0.15
29 0.4
3 -0.9
30 0.4
31 0.15
32 0.15
33 0.15
4 -0.62
5 0.12
6 -0.14
7 0.2
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 cation
1 3 donor
1 4 acceptor
6 4 14 15 16 17 18 rings
6 5 6 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
5

> <PUBCHEM_CONFORMER_ID>
042A8F1B00000001

> <PUBCHEM_MMFF94_ENERGY>
61.8245

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17895196580324110144
11128504 68 17313108574748750548
11315181 36 18333450945366038056
12107183 9 17539679210513979520
12236239 1 17821729425116283372
12403259 415 17846212259190731552
12916748 109 18410855477624587784
13073987 5 18409443670661897776
13167823 11 18259703393698456890
13288520 33 18411139152057025079
13675066 3 17918268758069904048
13760787 5 16732988609040804044
13862211 1 18339640152971126023
14386348 63 17847065475902866726
15042514 8 18267585887448794207
15788980 27 17313384500432587692
17349148 13 18113903766419391503
17804303 29 18412545431244253193
17834072 33 17894914044384670548
17844677 252 18342179968564242760
18222031 100 17894908559400450740
19141452 34 17561082561632372143
19433438 28 18202560679001674512
19489759 90 18412261714236338393
1986462 14 18411420592014939261
200 152 17418376891543976899
20281475 54 18114176394148464296
20645477 70 16630250217087908134
21033648 29 17059759040756917408
21033650 10 17973188165766257812
21065201 7 18341047428663833976
21267235 1 18336553797956419619
22646028 1 18114179739622097652
2297311 6 18342466941003776325
23175994 123 17275386503810939713
23402539 116 18410568492542531021
23557571 272 18200887187939368341
23559900 14 18339635745743992689
239999 70 18202848760497838374
26918003 58 16773798103997274394
29717793 49 17676205754277046502
3004659 81 18260270742167744926
3545911 37 18340206289505275405
4214541 1 18410856529607050293
4990 188 18343308033318731590
5104073 3 18340772640909343673
522135 26 16660361485528659970
542803 24 15574429916734035447
559249 180 18261949644097943075
573450 72 18261105240700644016
5924683 9 16701445905420723527
59755656 215 18411981334703570599

> <PUBCHEM_SHAPE_MULTIPOLES>
349.62
13.39
1.68
0.91
4.47
0.6
-0.02
-3.85
-0.25
-2.44
0
1.36
-0.04
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
743.984

> <PUBCHEM_SHAPE_VOLUME>
193.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$