1
  -OEChem-06042102273D

 31 30  0     1  0  0  0  0  0999 V2000
    0.3387    0.9262    0.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4786   -1.7069   -0.3119 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8428   -1.4073    1.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166    2.5213   -1.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359   -0.7251    0.0270 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7783   -1.1579    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1368   -0.0961   -0.5161 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1119   -1.7972    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103    0.5837    0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433   -0.5289   -1.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879   -0.6438   -0.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478   -1.3163    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627    2.1935   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678    3.1549    1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073   -2.1051   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669   -1.3392    1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3089    0.3239   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705   -2.7295    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083   -1.9210    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1563   -1.4762    0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398    1.4170    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4837    0.7378    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129    0.5071    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450    0.4089   -1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000   -1.3879   -2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7365   -0.4723   -1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299   -1.3744   -1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    0.1756   -1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    3.1280    1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7681    4.1684    0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832    2.9010    1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
1

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
43
65
46
25
35
57
19
53
42
34
37
41
50
30
14
13
10
56
28
55
22
17
44
52
48
21
7
61
16
66
36
12
32
40
1
24
29
63
47
9
39
60
5
20
31
62
51
4
59
67
8
18
11
33
26
6
27
64
15
58
54
23
38
3
45
49

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.5
11 -0.11
12 0.91
13 0.66
14 0.06
2 -0.9
3 -0.9
4 -0.57
5 -1.01
6 0.5
7 0.28
8 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
3 2 3 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0000000100000002

> <PUBCHEM_MMFF94_ENERGY>
37.801

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17907859857256425260
13132413 78 18339935856441330356
16945 1 18127404777055172104
17841504 4 18338806718360982307
18410436 195 18412821378365737484
20361792 2 18413103948606886951
20645477 70 18193836175106948431
20653091 64 18337681930618404851
20711985 327 18273495675867710310
20711985 344 18052533275153547866
21041028 32 18342473533857807689
21061003 4 18410298003707379195
21524375 3 17335906067529293413
22112679 90 18128282041358100696
23419403 2 17977062926062270852
23552423 10 18193564595396549919
23557571 272 18127697028774774262
23598294 1 17832149325056171186
2748010 2 18339911658547624660
305870 269 17981602981145137625
31174 14 18192722361058170003
528862 383 18124596637411617035
7364860 26 18197783412505576099
81228 2 18051694343465326048
81539 233 17831573545929999781

> <PUBCHEM_SHAPE_MULTIPOLES>
259.66
4.28
3.04
1.21
1.75
2.55
0.16
-3.13
-0.22
-2.18
-0.56
0.21
0.17
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
494.342

> <PUBCHEM_SHAPE_VOLUME>
160.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
