2926580
  -OEChem-04262413413D

 29 30  0     0  0  0  0  0  0999 V2000
    1.2581   -1.8888   -0.0266 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0413    0.9579    0.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137    2.4730   -0.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413    2.8424    0.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770   -2.1529    0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5529    0.0150   -0.0212 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122   -0.1104   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793    0.6039   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196   -1.4744   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917   -0.2412   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481    0.5363    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302   -2.5560   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442    2.0394    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900   -0.9324    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664   -0.3699    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1408   -1.0020    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0944    0.0438    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3754    1.2163    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055    1.3257   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472    0.9805    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2556   -0.1702   -0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148    0.9978   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055   -2.5375   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6280   -2.4296    0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863   -3.5527    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3330   -2.0651    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1711   -0.0456    0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6491    2.2614    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395    3.4510   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2926580

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
11
8
5
7
17
10
3
4
13
6
18
15
14
2
16
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 0.1
11 0.18
12 0.18
13 0.81
14 0.71
15 0.05
16 -0.15
17 -0.15
18 -0.01
2 -0.28
22 0.37
26 0.15
27 0.15
28 0.15
29 0.5
3 -0.65
4 -0.57
5 -0.57
6 -0.49
7 -0.18
8 -0.09
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 3 4 13 anion
5 1 7 8 9 10 rings
5 2 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
4

> <PUBCHEM_CONFORMER_ID>
002CA7F400000001

> <PUBCHEM_MMFF94_ENERGY>
37.2308

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18122907534750189014
10608611 8 18409728508355238833
10967382 1 18410292523407847478
11471102 20 18410571769027707614
116883 192 18125446306734129566
12251169 10 18410572915783891239
12403259 226 18408318870108492125
13140716 1 18193828474119031048
13922767 16 18412544340259035656
14178342 30 18050552243142426578
14341114 176 18410020918519249275
14790565 3 18192717971776219108
14866123 147 17116075790050776330
15196674 1 18410575046282718831
15442244 35 18340207392821084753
15536298 74 18341331175509614345
15885798 251 18263360292147496002
1601671 61 18410576197698068052
17492 89 18339641256377366143
17802600 8 18408318891593981997
18186145 218 17967526870488704299
200 152 18131346410962440791
20645477 70 18341333292950077742
20671657 1 18410859892708562717
21065198 57 18409450297664741835
21267235 1 18339370656004180042
21421861 104 17823970152863125842
21478907 32 17762057640740379898
221490 88 18335991964135612083
22289505 5 18409726227485239236
23402539 116 18270672057104030767
23402655 69 18343018874418707511
23559900 14 18342736308314874202
3004659 81 18115032884075066054
3060560 45 18060708286256877646
335352 9 18338517409284724759
34934 24 18411978083603029854
351380 180 18410853253179642439
3545911 37 18411420639491447627
4214541 1 18411138022348900251
474 4 18042123331026973917
5104073 3 18410576171638270691
543358 83 18411987948889389384
58051976 100 18341332296586029159
5939293 188 18411978061911584240
602551 16 16081670966235181971
7364860 26 18341049700522185336
77779 3 18410294709667689347
7832392 63 18340483482088245262
84936 182 17986108741241467208
9709674 26 18337677515682759467
9971528 1 18342734083759016170
9981440 41 17762329619248727984

> <PUBCHEM_SHAPE_MULTIPOLES>
345.82
9.49
2.69
0.62
7.61
0.76
0
-0.69
-0.28
-2.51
-0.02
-0.05
0.04
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
735.757

> <PUBCHEM_SHAPE_VOLUME>
194.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$