73728
  -OEChem-10101916173D

 41 43  0     0  0  0  0  0  0999 V2000
    0.0363   -0.0450    0.6125 P   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0091   -0.0760    2.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884   -1.0527    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6186   -0.6843    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554    1.6493    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974    0.4935    2.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597   -2.1107    0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093   -0.8158   -1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    2.1698   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633   -0.7906   -1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477   -1.0458    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714    2.4351   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059   -2.9067    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1507   -1.3176   -1.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802    3.4989   -0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095   -1.5865   -1.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890   -1.5475    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210    3.7643   -0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -2.6446   -0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0905   -1.6833   -0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548    4.2962   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1368   -1.0932    2.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176    0.5338    2.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124    0.3923    4.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888    1.5587    2.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814   -0.0104    2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196   -2.3521    1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -0.5301   -1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3204    1.5804    0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919    0.0073   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536   -0.9569    2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715    2.0447    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1697   -3.7339    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3857   -1.4224   -2.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737    3.9156   -0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3522   -1.3872   -2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5212   -1.8325    1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    4.3863   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1935   -3.2661   -1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0572   -2.0736   -0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720    5.3319   -0.9845 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  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  0  0  0  0
  9 15  1  0  0  0  0
  9 29  1  0  0  0  0
 10 16  2  0  0  0  0
 10 30  1  0  0  0  0
 11 17  2  0  0  0  0
 11 31  1  0  0  0  0
 12 18  2  0  0  0  0
 12 32  1  0  0  0  0
 13 19  2  0  0  0  0
 13 33  1  0  0  0  0
 14 20  2  0  0  0  0
 14 34  1  0  0  0  0
 15 21  2  0  0  0  0
 15 35  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
73728

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
3
2
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 0.42
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
20 -0.15
21 -0.15
27 0.15
28 0.15
29 0.15
3 -0.14
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.14
40 0.15
41 0.15
5 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 3 7 10 13 16 19 rings
6 4 8 11 14 17 20 rings
6 5 9 12 15 18 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0001200000000001

> <PUBCHEM_MMFF94_ENERGY>
47.4395

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11101153 10 18336552711825696196
11578080 2 17846771944610552777
116883 192 18341601625294675013
11833330 49 18337099082039374501
12553582 1 18409176523184987442
12617007 42 18196626670992560199
12788726 201 18262521373049010806
133893 2 17976278029299402240
13681431 1 18196931295283833071
14004458 79 18338513032617981054
14817 1 17114033086403213587
14840074 17 17693347329802044544
15502722 9 17833830856102576663
15906896 17 17825970125284292466
17357779 13 17916563406528648975
17980427 26 17039567824036132961
1813 80 18270973434774834414
18915476 22 17614577259703918787
20600515 1 18268132309803474194
20602899 9 17410772458583372250
20671657 53 18338794627717132330
20905425 154 17465061193297792381
21285901 2 17987788606203740895
21304303 282 17542466515487413820
21452121 199 18197197355681025191
21524375 3 17250059017505648856
23419403 2 17272534366263493504
23557571 272 18271797966159613210
23598288 3 17755054958493323382
23728640 28 17975415711604262202
298252 57 17686900514516844848
3052486 1 17904446677248986605
5845 1 13730551532668108876
81228 2 18342458088891556427
9981440 41 17328022071300701280

> <PUBCHEM_SHAPE_MULTIPOLES>
436.02
5.24
4.95
1.96
3.53
6.32
1.35
-6.27
-1.69
-2.46
-1.57
-0.44
-0.44
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
917.879

> <PUBCHEM_SHAPE_VOLUME>
243.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$