444848
  -OEChem-04242404593D

 29 29  0     1  0  0  0  0  0999 V2000
    3.4426    0.3002    0.0755 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058    0.4669    0.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394   -0.4740   -2.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870   -2.4224    0.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1109    0.2929    1.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448    0.0520    0.6377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892    2.8409    0.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2046    0.7975   -1.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124   -1.2019   -0.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951    1.2020    0.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1488   -0.7438   -0.8465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2825   -1.7428   -0.1019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1144    0.4737    0.0799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2615   -0.8656    0.6207 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0759   -0.7884   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361    1.8128   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701   -1.0997   -1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100   -2.4968   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054   -1.1868    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -0.3624   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5165   -1.7862   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    1.8548   -1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5531    2.0251   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5568   -1.2975   -2.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448   -2.9453    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172   -0.6562    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802    2.6534    1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9778    1.0797   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9530   -1.3253   -0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
444848

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.51
10 -0.7
11 0.28
12 0.28
13 0.56
14 0.28
15 0.28
16 0.28
2 -0.56
24 0.4
25 0.4
26 0.4
27 0.4
28 0.5
29 0.5
3 -0.68
4 -0.68
5 -0.68
6 -0.55
7 -0.68
8 -0.77
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0006C9B000000001

> <PUBCHEM_MMFF94_ENERGY>
4.9204

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.146

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342173371588979832
10922523 26 18271813393418468022
12173636 292 18409448076691844215
12932764 1 17632297929958452538
13024252 1 12179838395100954823
13296908 3 17632301207055305694
15534591 1 18339638928425047905
16945 1 18335431170566658679
1741750 31 18340485564952231200
18186145 218 17918278640968863896
200 152 13840261541627326067
20112054 60 18337103570601776808
20279233 1 15339119035559654310
20645477 56 18410855456102492888
20645477 70 16988571169623601750
20653085 51 18268713805309101931
21524375 3 18124311610634135165
2306618 200 17604131714329118957
23402539 116 18338504318414356047
23419403 2 17395839321547553871
23557571 272 18264205984040200182
23559900 14 18130782306037519450
305870 269 18044372716995166363
3248919 1 18260542364247015126
4175511 318 17917990568321207860
5706482 22 18335696083959448587

> <PUBCHEM_SHAPE_MULTIPOLES>
280.3
6.6
2.14
1.21
8.4
0.51
-0.49
1.76
0.33
-1.78
0.3
-0.26
-0.01
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
551.211

> <PUBCHEM_SHAPE_VOLUME>
169.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$