181704
  -OEChem-12282221593D

 30 32  0     0  0  0  0  0  0999 V2000
    0.9487    0.0897    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445   -1.2774   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2922    0.4863    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    0.6263    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -0.7407   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983    1.0238    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -1.6748   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855    1.9189    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207   -0.4535    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6920   -2.2109   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0210   -1.8005   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4892    1.5597    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0895   -1.1373   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951    2.6387   -0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8183    1.1492    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181   -0.1976   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966    2.0863    0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9338   -2.7302   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812    2.4654    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277    1.9607    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617   -0.1508    0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807   -3.2693   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8211   -2.5328   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787    2.6182    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471   -2.1853   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708    2.1505   -1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066    3.6730   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752    2.6594   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    1.8815    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1525   -0.5180   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  2  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
181704

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
10 -0.15
11 -0.15
12 -0.15
13 -0.15
15 -0.15
16 -0.15
17 0.15
18 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
29 0.15
3 -0.14
30 0.15
6 -0.15
7 -0.15
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
6 1 2 3 9 10 11 rings
6 1 2 4 5 6 7 rings
6 4 5 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0002C5C800000001

> <PUBCHEM_MMFF94_ENERGY>
49.8403

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.349

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410007711183687945
10616163 171 18340769363585681895
10967382 1 18339641238779908041
10980938 120 18413107290054097528
11132069 177 18341603802806047323
11471102 20 18339637850050776502
12173636 292 17833833050973556364
13140716 1 18411698768393197003
13221675 6 18339922619362472059
13380535 76 18337387248654260226
13583140 156 17095785681918400681
13897977 150 18411133645349925229
14144814 61 18340767035765817235
14250199 8 18411417285048188503
14325111 11 18412261735774478425
14415576 193 18410012156290177652
14787075 74 17610341911007184123
15196674 1 18412543184823214179
15219456 202 18410572877340110675
15375462 6 18409449210668705349
15442244 35 18196653995025753890
15536298 74 18272087188772081098
16945 1 18267305339451153370
17134986 127 18118412967275395260
18186145 218 18411700946084118541
19591789 44 16751009926705663571
200 152 17916852548723258349
20510252 161 17621608632183981544
20559304 39 18412543193724268264
20645477 70 18341890775541603887
20671657 1 18411985771372865740
21267235 1 18341057341369666911
21501502 16 18413106173563112455
21524375 3 18263640839463998744
22094290 62 18411979144042921802
221490 88 18409738365010277882
2255824 54 18334296453092067858
22854114 111 18409730659754065464
2334 1 18339923817536690569
23366157 5 18186239528805123226
23463225 33 18411417280542172523
23559900 14 18341607075581871162
2748010 2 18410574002352490879
3071541 158 18337110038791038572
335352 9 18124032321668976583
350125 39 18411141303145089529
4409770 3 16962091398947275780
474 4 18114181998806790788
5104073 3 18411418402061407179
57096353 35 18199461237569829053
58051976 378 18340767160304207012
69090 78 18271799091267224863
7364860 26 18342175566317222392
7832392 63 18124596375202282297
84936 182 18201155563392712744
9709674 26 18411703183815411791
9981440 41 17975971287367790688

> <PUBCHEM_SHAPE_MULTIPOLES>
329.27
6.75
2.54
0.7
3.33
0.42
0.04
1.3
0.18
-1.97
0.31
-0.17
0.15
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
735.471

> <PUBCHEM_SHAPE_VOLUME>
162.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$