6934070
  -OEChem-05072415013D

 25 26  0     1  0  0  0  0  0999 V2000
   -2.8626   -1.4963   -2.3092 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311   -0.1682   -0.6945 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260    3.3421   -0.8271 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776    1.1027    0.5938 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4481    0.2221    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581    0.3548    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584   -0.6027    1.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325    0.2239   -0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323    0.2918    1.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -1.4258    1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1272   -0.5993   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376   -1.4240   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -0.3929    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597    2.3631   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097   -0.8260   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895   -0.9654    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989    1.4485    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127   -0.6153    2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    0.8370   -1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479    0.7416    2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501   -2.0685    1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5796   -0.6018   -2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891   -2.0658   -0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997   -0.4800    2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3274   -1.5011    0.1901 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>
6934070

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
5
4
12
6
9
11
3
8
7
2

> <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>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0069CE3600000001

> <PUBCHEM_MMFF94_ENERGY>
39.9829

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18058427898661374505
11715629 250 14201110219581290903
12202030 40 17487898904679070262
12251169 10 16487255460798084506
12346177 29 17489862714066403039
12403259 327 15697726912868722483
12500047 106 16916514627224913563
12553582 1 18409170999920088554
12633257 1 15626231199263759571
12707595 3 18260265282515400739
12841375 7 17988639713949848236
13299463 15 16515696528205414210
14181834 199 17984118625026036277
15534591 1 12396575183555866103
15906896 17 17756706338690047529
16945 1 18116436027587073097
17804303 29 16558206928889957342
1813 80 18341907280778889686
18186145 218 16226046665251669490
200 152 17749399135194321426
20361792 2 18410292514469707783
20671657 53 18266716117483573527
20711985 344 18191576450344898336
21713013 43 17095532806876336707
21731516 1 18411136926657453634
22112679 90 18269574787459830064
22169311 14 15625948603363582834
22802520 49 16443340966410909303
232386 152 17131839819144132117
23402539 116 18261962856145235302
23419403 2 16552216837044956449
23598291 2 18270136706932135385
449060 23 18131628984876065086
465052 167 18267606739572883099
6049 1 17386282224829042485
6992083 37 17988371403174512889
74978 22 18336830913256436347
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>
682.111

> <PUBCHEM_SHAPE_VOLUME>
177.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$