24510
  -OEChem-10271500493D

 33 34  0     0  0  0  0  0  0999 V2000
   -0.8904   -0.0917   -0.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058   -2.1145   -0.9219 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -1.9824    0.9204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671   -0.6736   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410   -1.1407    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2487    0.3597   -1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    0.0309    1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352    1.5285   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3199    1.0462    1.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850   -0.9001   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688   -0.1043   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296   -0.6571    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658    1.1922   -0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4304    0.1155    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5667    1.9648   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490    1.4266    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994   -1.5284   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.8257    0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739   -1.7019    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332   -0.1230   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039    0.7546   -2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482    0.5255    1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651   -0.3450    2.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750    2.1991   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181    2.1149   -0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3026    0.5910    1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392    1.9019    2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253    1.6341   -1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -0.2913    1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610    2.9846   -0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4065    2.0280    0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -2.5591    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498   -2.3536    1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24510

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 0.63
11 0.09
12 0.1
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.57
28 0.15
29 0.15
3 -0.9
30 0.15
31 0.15
32 0.4
33 0.4
4 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 3 donor
6 11 12 13 14 15 16 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00005FBE00000001

> <PUBCHEM_MMFF94_ENERGY>
48.2617

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17530963600667561900
10465860 228 18129949974785512590
10498660 4 16271931484787088561
10980938 120 18334570261567739092
11471102 22 17967529077906553192
11578080 2 11891609208302465183
11640471 11 17988641874276212689
12251169 10 18187367635955708973
12346177 29 14779538020225819579
12382932 28 18260547839744670656
12633257 1 17603579720911428344
12670545 47 17603305963927378375
13296908 3 11674875632139172862
13693222 15 17604153747722304785
13693222 7 17489035863926168353
13705890 14 11240003360632671868
13764800 53 17560536074388550107
15209294 21 18198043971804367584
15239191 94 11530484423822010513
15309172 13 18409728486595747782
15653759 3 17022620875054724341
15775835 57 17988926664925685833
16945 1 18113616781157830774
18186145 218 17560817544943673436
18522851 12 11314314905962363057
18981168 100 17844555295009229055
19049666 15 17097476614516004247
192875 21 18200856414699165173
201361 129 18409449215353939352
20233049 118 17703784830190538232
20279233 1 16950554497808500671
20361792 2 11819274494336430971
20510252 161 17915177051325993663
21524375 3 18202001066095404454
21713013 43 11600002163332768849
21731516 1 12179852727148098897
232386 152 13334735747360866696
23402539 116 15482680069848990336
23557571 272 14836107906143395637
305870 269 18202007607483674374
474 4 18341895139249228505

> <PUBCHEM_SHAPE_MULTIPOLES>
312.55
6.63
1.92
1.36
0.11
0.15
0.27
-2.63
1.58
-0.74
-0.08
0.81
0.05
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.162

> <PUBCHEM_SHAPE_VOLUME>
174.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
