108814504
  -OEChem-06192423253D

 31 32  0     0  0  0  0  0  0999 V2000
    2.9796    1.1920   -0.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7601   -2.1689   -0.0464 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7002   -1.1268    0.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847    0.9305    0.7905 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728    1.5603    0.6553 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4949   -1.2303    0.3114 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5482    1.3903   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511    2.1340   -1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325   -0.0206   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915   -0.2825    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6299    2.6383   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5798    1.9473    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222   -1.1035   -0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777   -1.5784    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4968   -2.4052   -0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566   -2.6366    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091    0.9173    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944   -0.1572    1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700    2.9999   -1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219    1.5124   -1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833    3.2091   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1912    3.3001    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143    2.9749    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203    1.0519    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1147   -0.9430   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2805   -1.7596    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    1.2662    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523   -3.2442   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070   -3.6558    0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816   -0.5943    1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    0.2456    1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 27  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  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
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
108814504

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.15
11 0.3
12 -0.3
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.57
18 0.3
2 -0.52
23 0.15
24 0.27
25 0.15
26 0.15
27 0.37
28 0.15
29 0.15
3 -0.52
4 0.03
5 -0.73
6 0.8
7 -0.18
8 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
5 4 7 9 10 12 rings
6 9 10 13 14 15 16 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>
44

> <PUBCHEM_CONFORMER_ID>
067C60A800000001

> <PUBCHEM_MMFF94_ENERGY>
22.9415

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.841

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18339084899007937206
12011746 2 18338230449882573397
12553582 1 18265330801256380236
12633257 1 18059870462437947001
14178342 30 18268133417984073344
14251705 54 18337669827580120634
17804303 29 18342745121577144441
18522851 12 18335997448829740060
19422 9 18334019410168243720
20291156 8 18336546117963927176
20442098 301 18199185268366677476
21521239 73 18127100114578536565
21634736 98 18260270759184148512
21731516 1 18187634855778020560
22445834 79 18195250150890420677
2255824 54 17684653512113401700
23559900 14 18268700770052294849
2748010 2 18050589356424186877
598444 67 18123185710510858989
6786 2 16088095133424431117
7097593 13 18268152126866798169

> <PUBCHEM_SHAPE_MULTIPOLES>
337.88
6.87
3.23
0.95
5.46
0.19
0.03
3.35
-1.36
-0.69
0.35
-0.02
-0.08
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
717.495

> <PUBCHEM_SHAPE_VOLUME>
188.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
