912674
  -OEChem-04262412523D

 36 38  0     0  0  0  0  0  0999 V2000
    0.3429   -2.8663   -0.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0443   -0.8438    0.7321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549   -2.4698   -0.5294 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299   -1.5075    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334   -2.0341    1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504   -0.0179   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605   -1.8525    0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421   -0.4656   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550   -1.2687    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783    0.4689   -1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512    0.8371    0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    0.7817    0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4436    1.5610    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476   -0.9337   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052    1.8456   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780    2.2137    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5491    1.0930   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5010   -0.1544   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050    2.7179   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4956    2.8952    1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611   -2.0309   -0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162   -1.7625    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -1.5327    2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180   -3.0996    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322   -0.2007   -1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540    0.4540    1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4390    1.1633    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3472   -1.9001   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    2.2381   -2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224    2.8932    1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4544    1.6895   -0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3622   -0.5186   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479    3.7898   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    3.3954    1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2199    3.5561    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7814    2.7807    2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
912674

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.02
10 -0.15
11 -0.15
12 -0.15
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.14
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.41
30 0.15
31 0.15
32 0.15
33 0.15
4 0.14
5 0.18
6 -0.14
7 0.3
8 0.05
9 0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
3 2 3 9 cation
5 1 2 3 7 9 rings
6 6 10 11 15 16 19 rings
6 8 12 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000DED2200000001

> <PUBCHEM_MMFF94_ENERGY>
40.6953

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17749099003201320016
10498660 4 18412823612033717377
10708813 3 18338521845754332713
11370993 70 18338512057766159476
11640471 11 18409730698619891150
11725454 13 16843583119618139184
12173636 292 18342453793993131295
12633257 1 15791729745474260040
12788726 201 17467363656472088298
13583140 156 17603305921299914003
13965767 371 18041822013718242976
14251764 75 18339659904909120233
14739800 52 18057299860524839920
14767858 380 18197478822875092463
17810953 82 18337112250636386069
18186145 218 18410862040171053374
19752476 56 18202007620621972256
20567600 299 18123463873968265492
20715895 44 18120642540617577157
21033648 144 18187357727492700247
21033648 29 16588016871373723583
21524375 3 18334013903951578979
21864079 5 18341336600053179489
22749437 52 18335702788176888588
235170 7 16271932644164721933
23559900 14 17631456665844734510
245318 6 17969235584082687301
474 4 18187082862254327915
49207404 50 17750535003277101307
5048184 11 18263652912422220412
5895379 119 17702109071216681464
6328613 192 18261679298521369156
7832392 63 18408885153072793926
84936 182 18341610443031325888
9981440 41 18048309248338577426

> <PUBCHEM_SHAPE_MULTIPOLES>
395.76
9.34
3.34
1.11
3.81
0.32
0.09
5.47
0.24
-1.13
-0.37
-0.13
0.31
-1.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
858.91

> <PUBCHEM_SHAPE_VOLUME>
217.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$