53474663
  -OEChem-04202400073D

 29 31  0     0  0  0  0  0  0999 V2000
   -2.9821   -1.6231    0.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5327    1.0229   -0.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287    0.8273   -0.1328 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566    1.7667   -0.3084 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273   -0.2761    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -0.4438    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857    1.1201   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306   -1.2717    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289    1.6147   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348   -0.7499    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224    0.6269   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833   -1.5309    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    1.0397   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109   -1.3127    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542    0.0119    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610   -2.2544   -0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519    1.4324    1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243   -2.3163    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606    2.6551   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944   -2.5280    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563    2.0513   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6110   -2.1271    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292    0.1433    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2980   -2.9032   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768   -2.8695   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171   -1.5116   -1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1892    1.7015    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6442    2.3092    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1497    0.6180    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53474663

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 0.08
11 0.08
12 -0.11
13 -0.18
14 -0.15
15 -0.15
16 0.28
17 0.28
18 0.15
19 0.15
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
3 0.6
4 -0.71
6 -0.2
7 0.29
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 4 acceptor
5 3 4 5 6 7 rings
6 3 6 12 13 14 15 rings
6 5 7 8 9 10 11 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>
1

> <PUBCHEM_CONFORMER_ID>
032FF56700000002

> <PUBCHEM_MMFF94_ENERGY>
71.9947

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.684

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410287016980517491
10608611 8 18408880741956771084
10616163 171 18412826897430874686
10967382 1 18264206920221666986
11132069 177 18336539443685034544
11471102 20 18335698308794829348
11578080 2 17559658711338531401
11769659 78 18410006654547815174
11806522 49 18264484164608293790
12251169 10 18410579448603312705
12403814 3 17822011969740596861
13140716 1 18409732850277038097
13221675 6 18260549982938522312
13296908 3 18412262839681449702
13583140 156 15913036612735493958
13675066 3 17894638019515944561
13760787 19 18410017632615930276
13760787 5 17675926508388135014
14144814 61 18408321099043485938
14445660 50 18413394215302271257
14576447 43 18125149695818492479
14965852 173 18411417323708129803
15196674 1 18409448098657083050
15375462 189 17967810492732779162
15442244 35 18410012117545612712
15536298 74 18411981360573055160
16945 1 18264199206207130820
18186145 218 17095521799133197434
19050596 39 18335419054453243898
19141452 34 18412545375430537015
19422 9 18409731789462417654
200 152 18271798086160488279
20281475 54 18409727357193253198
21267235 1 18336836363153482762
21501502 16 18409731793614908165
21501925 9 18336817697647256818
221490 88 18190183575270728410
2334 1 18336547221812739755
23402539 116 18408595968545202638
23402655 69 18335699412453776988
23463225 33 18335139769862322876
23557571 272 18131359634465261734
23559900 14 18342172216585817778
2748010 2 18408318908282993950
2871803 45 18261383498784052382
335352 9 18265332811338030902
34934 24 18335133155211818856
5104073 3 18409727378879035218
57096353 35 18261396714740956710
633830 44 17022625256063784556
69090 78 18411134693495914845
7364860 26 18195244649206359944
8809292 202 18259990357490456138
9709674 26 18409172125433849442

> <PUBCHEM_SHAPE_MULTIPOLES>
328.15
7.98
2.13
0.75
1.41
0.44
-0.02
0.59
-0.59
-1.33
0.19
-0.39
0.03
-0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
723.185

> <PUBCHEM_SHAPE_VOLUME>
179.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$