13436
  -OEChem-05082415103D

 24 25  0     0  0  0  0  0  0999 V2000
    0.6263   -1.9295    0.7083 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561   -1.8321   -0.9736 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215   -0.6458    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969   -0.6531   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735    0.6595    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070   -0.9168    0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029   -0.9494   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574    0.5336   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085    1.6631    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5777    0.0062    1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380    0.0542   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    1.4567   -0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907    1.3605   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7382    1.1929    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6586    0.9148    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5088   -1.8388    1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133   -1.9616   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    0.7571   -2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161    2.6802    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101   -0.1999    1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586   -0.1812   -1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527    2.3811   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188    2.1419   -0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4942    1.9115    0.6053 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
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13436

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.1
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
2 -0.1
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 0.1
4 0.1
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 3 5 7 9 11 13 rings
6 4 6 8 10 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0000347C00000001

> <PUBCHEM_MMFF94_ENERGY>
24.5617

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18040437702513397595
10498660 4 18261380166031673941
11137873 295 10447928390901690863
11615756 256 18335145348861745396
11715629 250 18270673307081548754
12633257 1 18043528318156345241
128993 33 18410285938890816248
13618510 140 18341326721496653129
13693222 15 12251897101123799854
13764800 53 18040433282986638521
13897977 13 18334298695033185501
14289901 80 16443067179304326153
14386348 128 18410569608627405212
15775835 57 18411700993186340375
17834072 14 10015582779102565118
18186145 218 18272654558394536570
18219364 16 18409159991992489077
201361 129 18187644644166860818
20233049 118 18410855430638494644
21524375 3 18412258458482888135
22646028 28 8430315744532865449
231179 274 18409729521688004374
23402655 69 18202288013361648824
25 1 18411420600984688346
2637199 183 18271253737304081318
27216 239 18334012830568236905
5262128 65 13686000043075875907
6442390 28 18115319980325158506
74978 22 16988271083814962744
81228 2 17759513765575013362
9882013 296 14923947864010693590

> <PUBCHEM_SHAPE_MULTIPOLES>
295.81
7.6
2.01
1.12
0.68
0.26
0.07
-3.25
-0.18
0.24
0.03
-0.48
0.08
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
599.898

> <PUBCHEM_SHAPE_VOLUME>
173

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$