112072
  -OEChem-06042102383D

 33 33  0     1  0  0  0  0  0999 V2000
   -1.4315    2.8359   -0.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023    3.6603    0.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0567    0.3152    1.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175    0.3304   -0.4496 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649   -0.7147    0.5440 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554   -2.5625   -0.6484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032   -2.4287   -0.1980 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920    1.2561    0.0057 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5365    1.0077   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615   -0.3857   -0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506    2.6957   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724   -0.0657    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747   -1.5149   -1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7920   -1.0404   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.0469    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    0.1436    1.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574   -1.4852    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975    1.1252    1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775    1.7455   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220    1.1777   -1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    0.0229   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918   -1.6483   -2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1660   -0.5517   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950   -1.9086   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700   -2.5862    1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194   -0.4517    2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0028    0.9016    1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    0.6069    2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5549   -0.6192    0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834   -1.9629    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    3.7786   -0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1817   -1.9827   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6041   -2.6758    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 31  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  2  0  0  0  0
  7 17  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
112072

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.65
10 -0.33
11 0.66
12 0.57
13 0.08
14 0.06
15 0.04
16 0.26
17 0.27
2 -0.57
21 0.37
22 0.15
25 0.15
3 -0.57
31 0.5
32 0.36
33 0.36
4 -0.73
5 0.05
6 -0.57
7 -0.99
8 0.36
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 7 cation
1 7 donor
3 1 2 11 anion
3 5 6 15 cation
5 5 6 10 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001B5C800000001

> <PUBCHEM_MMFF94_ENERGY>
16.933

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.731

> <PUBCHEM_SHAPE_FINGERPRINT>
116883 192 18337108965139073949
12363563 72 18260833700067944915
12400797 245 18343863324902671014
12500047 106 17615686237729206604
12553582 1 18337125534938265739
13083527 12 18261662779343594152
14848160 33 18334857276989601099
15279308 132 17187844221557915740
15422964 175 18411697673208587631
15885798 251 18335428932999285489
16752209 62 17753334171177404361
17134986 127 9583522018430224634
17834072 14 18338219510347630351
20645477 70 18119807173836522415
20671657 53 18408886274106704987
20871998 22 18410857667878521481
21452121 199 18334010601343157544
21665056 4 17400925193610794420
2255824 54 17978519955072990093
23184049 29 18336547097279709262
23419403 2 17608330792365123452
23526113 38 17459189741144355097
23557571 272 18267856207835599136
23559900 14 18194392291687481420
257057 1 18409450271567805957
2748010 2 18199179590778654140
3060560 45 17905052803965523781
6049 1 17986109609283133726
6338986 31 18409731755181716093
7364860 26 18123474044745714897
81228 2 18191029997382037905
9709674 26 17981878649568397654

> <PUBCHEM_SHAPE_MULTIPOLES>
312.32
6.64
3.55
1.13
5.44
2.56
-0.25
-6.88
-1.39
0.46
0.63
-0.54
-0.07
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
631.438

> <PUBCHEM_SHAPE_VOLUME>
184.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
