44554420
  -OEChem-05092421233D

 32 34  0     0  0  0  0  0  0999 V2000
    1.8325   -3.4233   -0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5620    1.3142   -0.2151 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8176    2.6155    0.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9817   -1.4536   -0.3833 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7548    0.6225   -0.1062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272    1.4770   -0.0635 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1947   -0.4615    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690   -1.5555    1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729   -0.6269    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677   -0.0625   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358    0.8714   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385   -2.2265    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043    0.4929    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175   -1.9026   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4986    0.3836   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884    2.2220    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4802    0.3373   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1934   -2.0583   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0248   -0.9384   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8220    1.7265   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8161    2.6462    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187   -2.3115    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -1.1241    1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447   -1.9585   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686    1.4814    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988   -2.7946   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3046   -0.3224   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106    2.9675    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6166   -3.0511   -0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0916   -1.0979   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8568    2.0503   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578    3.6955    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 20  1  0  0  0  0
 15 27  1  0  0  0  0
 16 21  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
44554420

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.12
11 0.18
12 0.57
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.13
18 -0.15
19 -0.15
2 -0.52
20 -0.15
21 -0.15
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.52
30 0.15
31 0.15
32 0.15
4 -0.55
5 -0.63
6 0.91
7 0.3
8 0.12
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 donor
1 5 acceptor
6 10 11 15 16 20 21 rings
6 9 13 14 17 18 19 rings
7 4 5 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
5

> <PUBCHEM_CONFORMER_ID>
02A7D8B400000002

> <PUBCHEM_MMFF94_ENERGY>
80.1791

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.766

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17617658752546919250
10608611 8 18410011065283906417
10616163 171 18339643442330486375
10646746 165 18336827588814573076
10693767 8 17987522511927573046
1100329 8 17402049998633812072
11370993 70 18338795736087310802
11578080 2 16879611705635287414
11595378 159 16732970995142981789
12107183 9 18049438145541774745
12173636 292 18267300026576693038
12403259 415 18198909304371513320
12403260 363 18192140723601570004
12730499 353 18336555966366323635
12769317 202 18411972559948137104
12788726 201 16741154948452312322
13464514 151 18408889529343586962
138480 1 18050568435190893886
14251751 93 17916585482755638966
14466204 15 18411410739887866568
14790565 3 18191594249328092396
15196674 1 18410012160732798902
15442244 35 18195526987075527043
17959699 21 18410856563998391865
18186145 218 18128553715604349528
20645477 56 18334014986879274181
20645477 70 18202286870473152078
21120745 212 15948766046265841234
21279426 13 18412834577665278308
21421861 104 17824252718624184674
21618674 54 18410853282917814063
21709351 56 18412259579827581300
22393880 68 18342463668375983550
22950370 63 9366803900588389896
23227448 37 18411418440568360671
23402539 116 18340482391530646420
23402655 69 18413388747845696732
23558518 356 18114467876320392819
23559900 14 18271521992746378114
25 1 18408039628493624258
335352 9 18410012105436366086
34934 24 18411696586565628031
3545911 37 18409450293353898221
4214541 1 18411701019088240309
4280585 95 17769952181747045238
474 4 17822576100313950916
495365 180 18272922839268669952
5104073 3 18334013891214228139
543358 83 18340491049804731554
59755656 215 18410014304143162508
6138700 20 18410015408630453598
633830 44 18339357569528453806
6443956 14 18339085874487765998
7364860 26 18411699842467713202
77779 3 18411702127068171598
7832392 63 18410854326304339919
8272917 22 18340771451066070062
84936 182 18342173384289376120
9709674 26 18411425024442683927
9981440 41 18263921210354670194

> <PUBCHEM_SHAPE_MULTIPOLES>
399.62
10.28
3.18
0.67
3.74
0.59
0.06
-6.42
-1.11
-0.43
0.02
-0.11
0.1
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
878.914

> <PUBCHEM_SHAPE_VOLUME>
211.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$