5353911
  -OEChem-05042407493D

 34 36  0     0  0  0  0  0  0999 V2000
    0.9952    1.6706    0.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    2.0098    0.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -3.1137   -0.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834   -2.0286   -0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3805   -0.1712    0.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6387    0.1479   -0.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725   -0.7337    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906    0.5553    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160    0.3183    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892   -0.9167   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1707    0.7516    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317   -1.8340   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4872    0.2735    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655    1.4859    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303   -0.3453    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117   -1.6352    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1796    0.3671   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947    0.1370    1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5738    0.3244   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5889    0.0942    1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2784    0.1879   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497    2.4547   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616    2.4456    0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798   -2.4920   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446    0.4729   -2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718    0.0618    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0992    0.3985   -2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1323   -0.0121    2.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107   -3.1338   -0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153   -1.0393    0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5928    2.2931   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3975    3.5306   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3349    1.9644   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9479    0.2261   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 10  2  0  0  0  0
  5 15  1  0  0  0  0
  5 30  1  0  0  0  0
  6 21  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5353911

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.16
10 0.47
11 0.08
12 0.08
13 0.03
14 -0.07
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.53
30 0.45
34 0.45
4 -0.57
5 -0.53
6 -0.53
7 0.09
8 0.08
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
24

> <PUBCHEM_CONFORMER_ID>
0051B1B700000001

> <PUBCHEM_MMFF94_ENERGY>
79.194

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.706

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113892802275532272
10411042 1 17906734705207460446
10967382 1 18411699877143650898
11471102 20 18411417306549340128
11578080 2 13552912986770538292
12107183 9 17550120160357603649
12236239 1 17632294558593494657
12403259 415 17967810523050809677
12616971 3 18201710747923306815
12730499 353 18335425676828844010
12788726 201 17274833424050957017
13009979 54 17343224017771725042
13140716 1 18339637958021058162
13533116 47 18202001006588256987
13583140 156 16733803377105524092
13631057 29 17984693678930949911
13760787 5 18341894095245355349
13836976 161 18410857664090008678
13862211 1 18340202973954306530
14386348 63 17967255282663677347
14528608 73 18343021120428296373
15196674 1 18338797926262240378
15375358 24 18114181938761294105
15788980 27 16950285113544471545
15961568 22 16660651803458555724
16945 1 18339643339662454978
17844677 252 18335424526252622285
19489759 90 16370443341716561033
200 152 18201433649993089089
204376 136 18337674216772673599
20612939 158 18412265029771859852
20645477 70 18408601435558489906
21033648 29 18187629315550160421
21033650 10 15912229575711653338
21267235 1 18341336600179955294
21623969 137 18335991930065770819
21641784 216 18188790348384722956
23402539 116 17703787003037820593
23557571 272 17023183778122137221
23559900 14 16950568722814467074
25147074 1 18269259313907106702
335352 9 18411703197559578958
33824 294 18409446960190387754
34797466 226 16298398950017938639
350125 39 18409449181326867516
3545911 37 18409167718707252243
4073 2 18187369861593086459
42630746 31 18342176657001636270
474 4 18412544323079231458
5104073 3 18338230582726113690
5283173 99 17896028850671264461
542803 24 17632580452965121313
602551 16 16371017346546615883
633830 44 18129956601888349991
8272917 22 18413392011994513527
9981440 41 16407563085866574929
9999458 23 18259705606039228574

> <PUBCHEM_SHAPE_MULTIPOLES>
417.53
11.98
2.16
0.91
9.14
0.57
-0.02
-2.7
-0.22
-3.43
-0.25
0.96
-0.12
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
930.505

> <PUBCHEM_SHAPE_VOLUME>
221.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$