70550595
  -OEChem-04242423423D

 40 40  0     0  0  0  0  0  0999 V2000
    3.0826   -1.9388   -0.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2657   -2.0324   -0.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    2.5287    0.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9350    0.1439   -0.0165 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159   -0.3211   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7520    1.5615    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052   -0.7532   -0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440   -0.8389    1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068    2.4108   -0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9200   -0.5553    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5221   -0.1920   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898   -0.9833    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373    0.8010    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377   -1.5076   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2726   -1.1034   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723    1.2051    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899    0.2529    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6082   -1.5492   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675    2.8710    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734    0.4910   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123   -1.1291   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330    1.8761    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7995    1.7162    0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7786   -1.1938    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1096   -1.6705    1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6794   -0.0555    2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    3.4647   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0434    2.1150   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7798    2.3244   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878    0.8338   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641   -2.0210    0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4747    1.5720    0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -2.5681   -0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6232    0.5657    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2646   -2.4243   -0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8301   -0.9358   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8400   -1.0360    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3274    3.9630    0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7737    2.4790    1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7645    2.5773   -0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70550595

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.03
11 -0.14
12 -0.18
13 -0.15
14 -0.15
15 0.08
16 0.08
17 -0.15
18 0.28
19 0.28
2 -0.36
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.66
5 0.3
6 0.3
7 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 10 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0434844300000001

> <PUBCHEM_MMFF94_ENERGY>
63.3511

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18262534688038908236
10912923 1 17967534562891111106
11315181 36 18040154032898121138
11405975 8 18337392634543093618
12107183 9 17903350403820771938
12166972 35 17676487293145413157
12236239 1 17894346678851713891
12403259 118 18412820283534211784
12403259 415 17917987300526199144
12403260 363 18335416893989806770
12633257 1 18261389997528494228
13073987 5 18408879642803443578
13167823 11 18408037412259227938
13533116 47 17603574232212438018
14251764 18 18113896075140435618
15196674 1 18410856572952485556
17492 89 18411984619921372958
17834072 32 18267870471675605721
17844677 252 18411145735851649070
20510252 161 18343305855744029835
20645477 56 18337397020037317293
20715895 44 18123749747007461057
21033648 29 17631431437649754834
21065198 48 18261110781688380048
21065198 57 18339927008877019006
21236236 1 18343021065437584297
21267235 1 18411145753010718110
21315763 129 18411135835988857578
21652331 79 18340488987988437804
21709351 56 18410852153594175132
21792934 111 18411693318944887649
23227448 37 18338798914527056301
23352939 185 18059302079715029721
23402539 116 18411131472513581991
23557571 272 18201730543358995676
23559900 14 18128537064037644686
245318 6 16955363946827722492
351380 180 18408038528997866338
3545911 37 18271810069002971880
4214541 1 18411419479618208044
474 4 17532659129740281908
5104073 3 18409450301759314752
5281201 14 18130238090108775750
5283173 99 18187070742574310261
573450 72 18261947466792188858
67856867 119 18336261349180057556
7495541 125 17845933047482373002
77779 3 18412266116614792046
9709674 26 18411428297366097030

> <PUBCHEM_SHAPE_MULTIPOLES>
368.42
13.13
2.69
0.78
5.6
1.81
0.07
-1
1.52
-2.29
-0.15
0.79
0.03
-0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
744.65

> <PUBCHEM_SHAPE_VOLUME>
216.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$