108064
  -OEChem-10012102553D

 38 39  0     1  0  0  0  0  0999 V2000
   -2.7712    0.3820   -1.9813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737   -0.2467    1.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114    0.3014   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167    1.3398   -0.2333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5665   -1.0189    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1061    0.8384   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751   -0.1651    0.3322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7812    0.7072   -0.5883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9644   -1.5933    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828   -0.5565    0.2177 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5321   -2.0541    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094   -1.5365   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207    2.2185    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5521    0.3144   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799    0.5420    1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338    0.5274   -1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380    1.9917   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839    1.1739   -1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894    1.7287    0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922   -0.2670    1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761    1.4472   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140   -2.1621   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322   -2.3035    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0165   -1.0094   -0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782   -2.4295    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2829   -2.9091   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735   -2.2600    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497   -1.4887   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617    2.8948    1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151    2.8497    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444    1.6372    1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435    0.0133   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4150   -0.2829    2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663    1.2973    1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240   -0.3874    1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4658    0.8906    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9356    0.8751   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695    0.3619   -2.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 32  1  0  0  0  0
  2 10  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
108064

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.28
11 0.14
14 -0.28
15 0.14
16 -0.3
2 -0.68
3 -0.28
32 0.4
33 0.4
37 0.15
38 0.15
4 0.14
5 -0.28
6 0.14
7 0.14
8 0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
6 3 4 5 8 9 10 rings
6 3 5 6 7 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0001A62000000001

> <PUBCHEM_MMFF94_ENERGY>
24.8469

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.462

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18411134762178520298
12173636 292 18269559342836379557
12403814 3 17676488375941219599
12491281 212 18339934696868290616
12507557 5 17895186727822276452
12932764 1 17346312661691860358
13024252 1 13334736830262402469
13027679 85 18341613784674254353
13140716 1 18195247955977250226
13296908 3 18186805733942984154
13380535 76 18409160000693446710
13581323 91 18259706722261064482
13583140 156 17168130278461237488
13675066 3 17967522489832961858
13764800 53 18409454656613208425
14144814 61 18410292484790130192
14289901 80 15647342978247837468
14614273 12 18187358783954369661
15219456 202 18335422318180320623
15309172 13 18412268345455061339
15775835 57 17989208118432626819
16945 1 18342454846069772626
17844478 74 18041010543950509699
17846911 113 18412257359223844458
18186145 218 17988929976772479002
19026448 5 15791729711320015998
200 152 18270950324024715695
20112054 60 18413386549107414136
20510252 161 18343867714348555144
20525323 117 18272647896641810641
21061003 4 18340775948123825281
21501502 16 18197218044527856058
2306618 200 18186513294025621189
2334 1 17835519705967803370
23402539 116 18272076223931590652
23463225 33 18187641376081590866
23493267 7 17676478432812536433
23557571 272 18270134507418529583
23559900 14 18271529784507694900
2748010 2 18193000322171266966
353137 74 18409444748181620211
4175511 318 17821999913445312493
633830 44 17775012301502376196
7364860 26 18197494022453369090
8030462 33 18272082743327988044
81228 2 17695054892407749802

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
6.88
1.86
1.21
5.08
0.15
0.19
-1.24
-0.22
-0.62
-0.29
-0.28
-0.28
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
652.539

> <PUBCHEM_SHAPE_VOLUME>
182.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$