1549622
  -OEChem-04252404143D

 32 33  0     0  0  0  0  0  0999 V2000
   -1.0834    0.2136   -1.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012   -0.6372    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888    0.2421   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5956   -1.9081    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823    0.2193   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4158   -0.4258   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635    0.3702    1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -0.6429    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    1.1501   -0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124   -2.0067   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904   -0.8288   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0924    0.7931   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5404    1.5890    1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0193   -0.6206    1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3044    1.1722   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591   -0.7666   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6548    1.8003    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8460    0.2868    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1660   -2.7991    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    1.1090   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7688   -1.2010   -1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109    0.2232    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505   -1.3528    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354    1.8488   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7955   -2.9590   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478   -1.7524    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9600    0.9579   -1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2027    2.3717    1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4410   -1.3057    1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9484    1.8787   -1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1823    2.7490    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9112    0.3051    0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  4 19  1  0  0  0  0
  5 11  2  0  0  0  0
  5 20  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7 13  2  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  2  0  0  0  0
  9 24  1  0  0  0  0
 10 16  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  2  0  0  0  0
 12 27  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  2  0  0  0  0
 14 29  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1549622

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 -0.14
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.54
17 -0.15
18 -0.15
19 0.15
2 0.03
20 0.15
21 0.15
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 0.03
30 0.15
31 0.15
32 0.15
4 -0.18
5 -0.18
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 6 7 12 13 17 rings
6 3 8 9 14 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0017A53600000001

> <PUBCHEM_MMFF94_ENERGY>
60.9316

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 18114177588265573066
11089746 13 18201430398623796152
11128504 68 11671776079080628690
11315181 36 18334575784436752228
11370993 144 16732700515165919649
11552529 35 17387990904036718538
12107183 9 17975972060171714618
12236239 1 18261108591054657618
12507557 5 18409730694377846761
12596602 18 17748830730442537113
13675066 3 16515404066512638215
13740256 8 8286190656810476557
14123255 352 18342177764844670748
14251718 22 9079114467025062926
14251764 18 18186803595381281391
14350574 20 12175615196565890407
14573314 32 17704080577248380956
14576447 43 10447926166198250168
15188451 53 15285937917603988297
15209294 21 18408886230518520655
19489759 90 17989486324897046635
20281389 69 18187362133950070436
21054139 6 10735878357566724220
21065198 48 18261391182854909402
21150785 3 9943525259155105296
23035841 295 11530477814104530376
23402539 116 18202274814462716973
23503953 91 18335132112146728266
235170 7 14979680957340262425
23559900 14 18130522833687786054
26918003 58 14923943457263491293
2767999 5 18272086080459801601
300161 21 18335978748905805242
314173 85 14345792751267056110
341906 21 18202561782955761384
351380 180 17846776304081063033
4214541 1 18408603694753466174
441001 317 18131634478281356337
5104073 3 17968653934474005736
542803 24 18413107273275122446
573450 72 18409724092992091938
5924683 9 16733840812367797403
59755656 215 18129952178916418038
6328613 192 18336272340323511428
7062679 117 9583516529709953108
9965369 4 18340765932191467226
9981440 41 18341336609060469419

> <PUBCHEM_SHAPE_MULTIPOLES>
364.56
14.04
1.73
1.03
9.27
0.18
-0.11
-5.11
-1.07
-1.59
-0.09
0.05
-0.15
-1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.894

> <PUBCHEM_SHAPE_VOLUME>
200.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$