10102
  -OEChem-03252317023D

 39 41  0     1  0  0  0  0  0999 V2000
    0.0810   -0.6947   -0.5223 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7747    0.6243   -0.0919 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1367    0.4335   -0.2786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1806   -0.2680   -1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2752    0.3082    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    1.4024    0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353   -1.7328    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413    1.6379    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177   -0.6180    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886   -1.3372    1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   -1.2955   -1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030   -0.8032   -0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3670    0.9612   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826   -0.1302    1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412    1.5119   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470    1.2894   -0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357    0.4065   -2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695   -1.1401   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697    2.3757    1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018    0.9004    1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094   -2.0517    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523   -2.6461    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634    1.9958    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888    2.4721   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197   -1.3755    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2860   -0.1576    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897   -2.2400    1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251   -0.7257    2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952   -2.0973   -2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509   -1.1520   -1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0746    1.4459   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774    1.6958   -1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    0.1496   -1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1256   -0.9958    1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444   -0.4030    1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314    0.6800    2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563    2.3686    0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    1.2686   -0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402    1.8325   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10102

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 0.14
11 -0.29
12 -0.29
29 0.15
30 0.15
5 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
3 5 14 15 hydrophobe
5 1 2 5 11 12 rings
6 1 2 3 4 6 8 rings
6 1 3 4 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0000277600000001

> <PUBCHEM_MMFF94_ENERGY>
61.3109

> <PUBCHEM_FEATURE_SELFOVERLAP>
21.808

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17676761041481115657
10948715 1 17968084301140209421
12138202 97 18335699481157435927
12423570 1 12075347853458594231
12491281 212 17274834514608503465
12932764 1 17313115132836919548
13024252 1 12107775333221298071
13571099 52 18341032056580275037
13581323 91 17022625282060220841
13764800 53 18336275620791795376
144361 1 17916867898219027280
14817 1 9130296088378234306
15219456 202 18339936973095475246
15309172 13 17988651851506346774
15775835 57 17240484693214494540
15852999 172 18114739335332927719
15881359 60 18057878228793577067
16945 1 17846493759657547369
17844478 74 18268168567895637969
18186145 218 18263645074169890493
20201158 50 18342459218357023039
21947302 44 18341613663892859230
22802520 49 18127715754362666742
230 275 18271803489055045670
23402539 116 18115005451680551229
23419403 2 17250034196952812703
23493267 7 18334020509980344096
23559900 14 18335421223834052650
25 1 18191867829880067061
2748010 2 18341907280726161558
369184 2 17748821938333076249
5084963 1 18129106627892243244
528886 8 17703776033680595959
59915604 170 18271517616031921461
63268167 104 17632860823528477914

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.53
1.72
1.43
0.29
0.06
0.11
1.19
-0.3
-0.05
0.18
-0.02
-0.32
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.637

> <PUBCHEM_SHAPE_VOLUME>
169.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$