2764123
  -OEChem-05102415413D

 25 26  0     1  0  0  0  0  0999 V2000
   -2.8644   -1.4990   -2.3074 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313   -0.1684   -0.6948 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    3.3421   -0.8282 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779    1.1029    0.5932 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4483    0.2221    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579    0.3552    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582   -0.6026    1.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330    0.2234   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8320    0.2929    1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529   -1.4260    1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6000   -1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375   -1.4246   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0368   -0.3914    1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604    2.3633   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103   -0.8257   -0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3899   -0.9643    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992    1.4489    1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123   -0.6149    2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    0.8365   -1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472    0.7431    2.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4496   -2.0686    1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5801   -0.6029   -2.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4890   -2.0666   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6994   -0.4780    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3278   -1.5001    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  6  2  0  0  0  0
  2 15  1  0  0  0  0
  3 14  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  2  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2764123

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
14
10
5
17
16
13
9
6
8
15
11
12
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.36
15 0.49
16 -0.15
18 0.15
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.56
4 0.49
5 -0.14
6 0.17
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 2 6 9 13 15 16 rings
6 5 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
002A2D5B00000001

> <PUBCHEM_MMFF94_ENERGY>
39.9778

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 15195279824438347970
11578080 2 18058427898661374505
11715629 250 14129052625532819951
12202030 40 17487898904679063790
12251169 10 16486973985821373850
12346177 29 17489862714066403039
12403259 327 15697726912868722483
12500047 106 16916514627224907067
12553582 1 18409170999920088554
12633257 1 15626231199253216523
12707595 3 18260265282515400739
12841375 7 17988639713949848236
13299463 15 16515696528205414210
14181834 199 17984118625026036277
15534591 1 12396575183550591367
15906896 17 17756706338690047529
16945 1 18116436027587073097
17804303 29 16558206928889957350
1813 80 18341907280778889686
18186145 218 16226046665251669490
200 152 17749399135194321426
20361792 2 18410292514469707783
20671657 53 18266716117483573527
20711985 344 18191576450350179592
21713013 43 17095533906382689739
21731516 1 18411135827140551098
22112679 90 18269574791754797360
22169311 14 15626230078345561746
22802520 49 16515680035430796703
232386 152 17131839819144132117
23402539 116 18261962856150523038
23419403 2 16552216837034387417
23598291 2 18270136711227109177
449060 23 18131628984870790334
465052 167 18267606739572883099
5845 1 10267355428336303937
6049 1 17386282224829042485
6992083 37 17988371403174512889
74978 22 18336549438279725691
81228 2 18118674427177076600

> <PUBCHEM_SHAPE_MULTIPOLES>
321.18
6.01
2.19
1.77
0.5
1.8
-0.15
-4.27
0.15
0.15
-1.18
-0.8
-0.36
-1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
682.069

> <PUBCHEM_SHAPE_VOLUME>
177.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$