55293
  -OEChem-10201908213D

 21 23  0     0  0  0  0  0  0999 V2000
   -1.4512    2.8059   -0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2599   -1.8328    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    0.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738    0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054   -1.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776   -0.9274   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374    1.1273    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    1.4413    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850   -1.6806    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363   -1.2383   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361    0.6007   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583    1.1596    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533   -0.7791    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5228   -0.1575   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605    2.4761    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -2.7522    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9893   -2.2628   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958    1.2673   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718    1.9798    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2716   -1.1599    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935   -0.3465   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55293

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
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 -0.28
20 0.15
21 0.15
5 0.14
6 0.14
7 0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
5 2 3 4 5 6 rings
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>
0000D7FD00000001

> <PUBCHEM_MMFF94_ENERGY>
30.9003

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411978057363760168
10922523 26 18202004283316020542
10967382 1 18266459982512955719
11132069 177 18341608243585979513
12032990 46 18337397152965071107
12491281 212 18337121063713611688
13140716 1 18338236067246116083
13380535 76 18411134714754863287
14144814 61 18410292501785311594
14325111 11 18410575101906303584
14614273 12 18188765055268919109
14790565 3 15018818521209128323
15196674 1 18410574006642163845
15442244 35 18193554472116545786
15536298 74 18343021103775752806
15775835 57 18412552010870231200
16945 1 18338798909857145959
17804303 29 18412267203457756750
17844478 74 18334023799809111953
18186145 218 18272376334528759876
193761 8 18050568443537462279
19591789 44 15892797545878685798
19973954 147 18410857637803337340
200 152 18131339830808734543
20510252 161 18342739606733661241
21267235 1 18410302431554897731
21501502 16 18410856529659434072
2334 1 18266460008398856007
23402539 116 18271796956552337031
23402655 69 18341881958379764893
23463225 33 18408040719209478676
23559900 14 17910959046562152062
238 59 16093438699716761845
2748010 2 18267583687802292927
335352 9 18122624950848295060
353137 74 18408598141571781585
5104073 3 18410573993751949226
528886 8 18411695512786978282
53812653 166 18271520987670913280
7364860 26 18342175514793893830
8809292 202 18261397766538770370

> <PUBCHEM_SHAPE_MULTIPOLES>
284.11
5.32
2.3
0.61
1.32
0.96
0
-0.14
0
-0.82
0
-0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
636.641

> <PUBCHEM_SHAPE_VOLUME>
152.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$