216281
  -OEChem-04252401113D

 29 29  0     1  0  0  0  0  0999 V2000
    2.1251   -1.5437    0.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0022   -0.1019   -0.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283    0.4223   -0.4825 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586    0.8182    0.1295 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5767   -0.4401    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292   -0.3523    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223    1.4490    1.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783    0.8788   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -1.4995    0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038   -0.1821   -1.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8666    0.9628   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401   -1.4156    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6477   -0.1842   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5575    1.1883   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    1.5556   -0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093    0.7427    2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3627    2.3331    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    1.7614    1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3208    1.2456   -0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702    1.8079   -0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034   -2.4705    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278   -1.1652   -1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4741   -0.3382   -2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    0.4709   -2.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741    1.9505   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434   -2.3124    0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2339    1.5838   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3511    1.8823    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6446    1.0678   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
216281

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
36
8
20
38
11
27
35
34
31
15
5
12
24
3
14
17
18
42
39
13
25
41
28
37
22
4
30
21
16
26
29
1
40
7
19
32
33
23
6
9
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.27
11 -0.15
12 -0.15
13 0.08
14 0.28
19 0.36
2 -0.36
20 0.15
21 0.15
25 0.15
26 0.15
3 -0.9
4 0.33
5 0.42
6 0.09
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
6 6 8 9 11 12 13 rings

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00034CD900000002

> <PUBCHEM_MMFF94_ENERGY>
44.8209

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341325694915216489
11132069 177 18338228366475450457
11543360 7 16629949036611611669
12932764 1 18413669131879823035
13296908 3 18200597019832630223
13380535 21 18333739017423188515
14289901 80 14345790582551151501
14325111 11 18408317770596701851
15219456 202 18059575866341388960
15775835 57 18260831487974742099
16945 1 18261387901040673507
18186145 218 18201719539937821209
19026448 4 17703790366202720791
19026448 5 15936404572257584921
200 152 16200156482095302468
20279233 1 18060422443197861702
20523700 14 18259990391839560430
20528008 55 18411974776219463337
20645476 183 17822302321982334423
20645477 70 17203334415989286748
212847 35 18262797367747613601
23402539 116 18342448262280573036
23402655 69 18271804597056556789
23493267 7 17531256083645498106
23557571 272 18127692836164129898
23559900 14 18412827997606510508
2748010 2 18122625225736803171
3060560 45 17917992759118435190
449060 62 18261393308673517971
474 4 15503236629240999372
4990 188 18131918152028089119
53812653 166 18411974797430692392
633830 44 17989202625554830429
7364860 26 18340480054968503034

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
7.39
1.53
1.07
2.94
0.16
-0.2
-2.12
-1.8
0.13
0.34
-1.27
-0.14
0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
554.265

> <PUBCHEM_SHAPE_VOLUME>
158.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$