54721491
  -OEChem-05062422543D

 32 33  0     0  0  0  0  0  0999 V2000
   -0.4275    1.7222   -1.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441   -2.8501   -0.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -1.8163    0.2746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357   -0.6682   -1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964   -0.5746   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140   -0.5703    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    0.5145   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193    0.5195   -0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909   -0.6802    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454   -1.8421   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415    0.7288    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210    1.6363   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079   -0.7664    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375    1.5545    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0318    0.3540    0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9781    1.8709    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368    0.8675    1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4010   -1.6172   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815    0.0957   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557   -1.4101    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2365   -0.7034   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4718   -2.6643    0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8704    2.5908   -0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967   -1.6982    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1762    2.4328    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542    0.2937    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149    2.1116   -0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0398    1.6061    0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8402    2.7779    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682    1.6747   -1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251    0.0456    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    1.8049    2.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 30  1  0  0  0  0
  2 10  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  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
  9 13  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54721491

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
10
8
7
9
4
3
1
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.53
10 0.62
11 -0.28
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.14
17 -0.3
2 -0.57
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.55
30 0.45
31 0.15
32 0.15
4 0.14
5 -0.12
6 0.14
7 0.03
8 0.05
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
1 3 donor
6 3 5 7 8 9 10 rings
6 7 9 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
15

> <PUBCHEM_CONFORMER_ID>
0342FBD300000002

> <PUBCHEM_MMFF94_ENERGY>
37.66

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.396

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18271250395750894850
10498660 4 15050891863490696937
11132069 177 18341608200784103376
11471102 22 18040438758758711105
11640471 11 17773602620321742049
12251169 10 18336545009920322114
12382932 28 18408324405841152194
12491281 212 18338239383161360850
12633257 1 16805619061548455921
13140716 1 18189329229462008554
13172582 1 18261111893578462278
14144814 61 18409443721805807644
14178342 30 18192982953882606834
15209294 21 18201147806818451768
15309172 13 18334290963649005951
15775835 57 18273218577736987401
16945 1 18261097574574430190
17844478 74 17240474802078814100
18186145 218 18202011988260379076
20157964 124 18194396685798319205
20510252 161 17909268327435805842
20871999 31 9583524183663298401
21501502 16 18191298493494775870
21524375 3 18202002122915828335
21731228 192 18411424994546256771
23184049 59 18260547822596398020
2334 1 17900252315214154534
23402539 116 17916859257367586783
23557571 272 16056596607985252367
2748010 2 17902211335718220806
305870 269 18340773645794436075
474 4 18340771446876396459
5104073 3 18190167074913719832
568465 68 16660651777329522129
6992083 37 18188208822359297725

> <PUBCHEM_SHAPE_MULTIPOLES>
333.13
6.67
2.24
1.16
0.56
0.76
-0.15
-3.07
-1.83
-0.44
0.04
-0.6
-0.3
-0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
708.941

> <PUBCHEM_SHAPE_VOLUME>
184.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$