55169354
  -OEChem-05052415233D

 31 32  0     0  0  0  0  0  0999 V2000
    3.9336    2.5461    0.6147 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743    1.4774   -0.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020   -0.6518   -0.6532 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891   -2.7414   -0.2033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891   -0.4668   -1.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8659   -0.2310   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180   -0.3661   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213    0.2555   -0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -1.3886    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1069   -1.0790    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258    0.8377   -0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    0.9630   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331   -1.0819    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792    1.2696    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5022    0.2472    0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2078   -0.8585    1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8266    1.0584    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0676    0.2102    1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215   -1.5459   -1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079   -0.1200   -2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918   -1.6356   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380    1.8136   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429   -1.9138    0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5484    1.5069   -1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626   -1.8686    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5081    0.4866    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3952   -1.5184    2.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4959    1.8908   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9246    0.3822    1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779   -3.4632   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5653   -3.0101   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  8  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 23  1  0  0  0  0
 11 17  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55169354

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
10
33
27
39
14
28
18
36
3
26
35
24
17
34
4
29
30
20
31
38
22
1
13
9
11
19
12
25
40
6
23
5
7
16
15
32
37
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.19
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.19
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.57
21 0.37
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 -0.55
30 0.4
31 0.4
4 -0.9
5 0.2
6 -0.14
7 0.12
8 0.57
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_CONFORMER_ID>
0349D14A00000002

> <PUBCHEM_MMFF94_ENERGY>
60.1261

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 13686303439623655091
10670039 82 15482129209585072432
11045977 3 18260548917886859619
11089746 13 16773786009416757472
11370993 144 18337392617732612717
11552529 35 18128817619860056195
12107183 9 17624140403988895331
12236239 1 17346875650479497878
12507560 40 18407761422060885557
12596602 18 17917716829044996643
12633257 1 18338785763210588738
12670546 177 9007050258415836961
12892183 10 18410302415028675659
12916748 109 14045740439400177231
13583140 156 18272649104033990563
13675066 3 18187365411368423709
14123260 362 16056885740899168619
14252887 29 18186241714505594506
14341114 176 18408047294656982208
14386348 63 17894915100788642595
14445660 50 18202560713192627375
14790565 3 17903924696989368476
15239154 128 18060416945175778529
15375358 24 18261387836832675791
16126227 98 17468769932340607724
17349148 13 13190333544006522128
1813 80 16153433843885871119
19050596 39 18341325656423742206
19784866 170 18335702771186819724
204376 136 17704075096997043199
20645477 70 18270388400204890822
20739085 24 18334861640824015164
21065198 57 18335701611540179903
21065199 12 18335143089930090961
21503847 285 18060145336303117768
22646028 28 13045940200936996145
23402539 116 12252177446445172607
23503953 91 18130497587400488610
23557571 272 17240752939639167461
23559900 14 17895481323396387078
26918003 58 18187641384165032305
341906 21 15410888544291767219
351380 3 14273740646497772401
5104073 3 18340476872276164514
5924683 9 18338234985722082787
602551 16 16805327712103938618
633830 44 18059009609579843236
8272917 22 18131072584821643062
90127 26 18343590611738196317

> <PUBCHEM_SHAPE_MULTIPOLES>
347.33
11.47
1.88
1.14
3.77
0.1
0.03
-1.28
4.32
-2.07
0.14
0.98
0.04
0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
743.087

> <PUBCHEM_SHAPE_VOLUME>
191.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$