279009
  -OEChem-04262415113D

 33 35  0     0  0  0  0  0  0999 V2000
   -1.1719    2.4818   -0.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830   -2.7867    0.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824    1.0605    0.4621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6163    0.6281   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7598   -0.7467    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172    0.4164    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928    1.2724    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889   -1.5773    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815   -0.9004    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391    0.6010    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7371    1.4078   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0200   -1.3442   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709    1.0988    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833   -0.4002   -0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9574   -0.3566   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9924    0.8099   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336   -0.5632   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578    0.6282    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702   -0.8708   -1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3334   -0.8590   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    2.0362    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5483   -1.5484    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543    2.4805   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1540   -2.4129    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361    1.8669    1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666   -0.8077   -1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8608    1.4161   -0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1119   -1.0260   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5966    1.0354    1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0139   -1.6352   -1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362   -1.1686   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0825   -0.0800   -0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585   -1.7155    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8  9  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 14 19  2  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
279009

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.1
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.14
21 0.4
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.6
30 0.15
4 0.09
5 0.09
6 0.11
7 0.47
8 0.47
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000441E100000001

> <PUBCHEM_MMFF94_ENERGY>
70.2297

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.542

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18130774695603092352
10366900 7 18060425711836733512
11315181 36 17988647397978747384
11458722 379 18407759231395540395
12236239 1 17022619775817227768
12788726 201 18270961224277459248
12954195 1 18270402668017701816
13288520 33 18413109454744105389
13402501 40 18343866610826828918
13533116 47 13758082861899468372
13544592 145 18341611537926141832
13862211 1 18408597085147093787
14115302 16 18186806919369587460
14386348 63 18272654558378725334
14573314 32 18412262826500960484
14790565 3 17405434300004365329
15042514 8 18190465059639740347
15099037 51 18408603673452599053
15196674 1 18411418444457249696
15375358 24 18272088318353806670
15880784 105 16916780833550701806
15961568 22 18042402599061343468
17844677 252 18202569479332122504
17870717 6 18412273821559339543
19141452 34 18060138795026040047
19489759 90 18408040697528959486
200 152 16988843865112061464
20279233 1 18272376386210785718
20374829 77 18412824689753841687
20645477 70 17632582630576824806
21065201 7 18334850654017623154
21267235 1 18336270124009110019
21279426 13 18267867177081885391
21637258 2 15984808386043727615
2215653 11 18272649039192684950
2297311 6 18410299102949838812
23175994 123 17632297895329812793
23402539 116 18410569582936677605
23536379 177 16917350316697921961
23557571 272 18341897355437029340
23559900 14 18412542145968870240
239999 70 18273496776260078662
26918003 58 17775284963105871290
2871803 45 18411983546822425426
3004659 81 18333452020062481702
335352 9 18409166624007524365
351380 180 18343018895930519190
3545911 37 18408041792724624774
3759504 43 17240484723685701451
4214541 1 18413108346632201304
5104073 3 18341894112641340840
5283173 99 18341047428284636376
542803 24 16660363679845569524
559249 180 18260824857088978506
59755656 215 18408602530770259095
59755656 520 16443066096967579386
69090 78 18273210910882695350
9709674 26 18268428112621694114

> <PUBCHEM_SHAPE_MULTIPOLES>
394.87
12.62
1.92
0.86
8.79
0.25
0.03
1.49
2.51
-1.37
-0.2
0.48
0.06
1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
873.235

> <PUBCHEM_SHAPE_VOLUME>
210.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$