3052774
  -OEChem-05062408513D

 33 33  0     0  0  0  0  0  0999 V2000
    0.0689    1.6281    0.9630 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662    3.0820    1.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790   -2.0901    2.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096    1.6381   -2.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5642   -1.9750   -0.9414 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    1.9568    0.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862   -2.5167    0.8759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0924    2.4478   -0.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351   -1.7175    0.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688    0.0823    0.1851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966   -2.4139   -2.1163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123    0.3336    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067    0.1758   -0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968   -0.3652   -0.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256    1.2635    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063   -0.2363    1.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324    0.1160   -0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147   -0.3641   -1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286    2.0762    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572   -1.7211    1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3448    1.5138   -1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910   -1.4174   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -1.4965   -1.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045    0.2552    2.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551    0.0813    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996   -0.1749   -1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881   -0.5567   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5380    0.4212   -1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391   -0.8291   -2.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380    3.6272    1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346   -3.0608    3.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4321    2.5564   -2.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032   -2.6447   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 19  1  0  0  0  0
  2 30  1  0  0  0  0
  3 20  1  0  0  0  0
  3 31  1  0  0  0  0
  4 21  1  0  0  0  0
  4 32  1  0  0  0  0
  5 22  1  0  0  0  0
  5 33  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 21  2  0  0  0  0
  9 22  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 23  3  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 21  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 22  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3052774

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.08
10 -0.82
11 -0.56
12 0.12
13 -0.18
14 0.02
15 -0.05
16 0.43
17 0.43
18 0.24
19 0.81
2 -0.65
20 0.66
21 0.66
22 0.66
23 0.54
3 -0.65
30 0.5
31 0.5
32 0.5
33 0.5
4 -0.65
5 -0.65
6 -0.57
7 -0.57
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 10 cation
1 11 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 2 6 19 anion
3 3 7 20 anion
3 4 8 21 anion
3 5 9 22 anion
5 1 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
002E94E600000001

> <PUBCHEM_MMFF94_ENERGY>
46.4013

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.366

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 17983874284552993968
11578080 2 18187937195927732860
11640471 11 15553342310485100643
11680986 33 18412823590738313360
12500047 106 17894912880148060799
12549972 3 18408321081563229457
12553582 1 17845390881339784342
12633257 1 17984454959910527059
12714826 92 18116177543617939395
12788726 201 17762053238509145466
13140716 1 17915197732015621424
13464514 151 17977662005391173837
13583140 156 18336545014347255754
14178342 30 17313092094584754560
14223421 5 18265053703051791488
14289901 80 17749966568824411860
15295992 7 18340213998929497481
16945 1 17916878914978979350
17349148 13 16845282830901866798
18219364 16 17842833601349975761
19049666 15 18335420183555064657
192875 21 17346022394833004221
20600515 1 17975439935404019076
20645477 70 18273494567955824796
20681677 76 18411696616651569548
21033648 29 17604421878410506341
22112679 90 15985114006572500945
22182313 1 18339929306763767092
23419403 2 18338811077525785073
23557571 272 17968936517172911649
23559900 14 18113341933204836052
2748010 2 18343026617923326612
469060 322 17547841314739306635
6049 1 18334868254540582633
7615 1 16271930423529258953
81228 2 17822577234944972433
9709674 26 18337102453557040321
9981440 41 17623531600558940233

> <PUBCHEM_SHAPE_MULTIPOLES>
420.26
7.16
3.11
2.06
1.77
0.39
0.36
0.26
-0.54
0.82
0.56
-2.32
-0.75
3.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
870.04

> <PUBCHEM_SHAPE_VOLUME>
239.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$