951
  -OEChem-04252405113D

 23 23  0     1  0  0  0  0  0999 V2000
    2.3618    0.0646    1.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1949    2.0746    0.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6370   -0.2848   -0.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1414    0.3263   -0.7238 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843   -0.4404    0.2392 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4989   -0.3956    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876    0.3834   -0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668    0.8299    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249   -1.5794   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5562    0.8715    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143   -1.5378   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2799   -0.3123   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -1.4790    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987    1.4389   -0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037    0.0085   -1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816    1.7602    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2787   -2.5422   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   -2.4677   -0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109   -0.1114    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4240    0.7713    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690    0.8740   -1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504    1.9156   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658   -1.1956   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
951

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 0.08
11 -0.15
12 0.08
16 0.15
17 0.15
18 0.15
19 0.4
2 -0.53
20 0.36
21 0.36
22 0.45
23 0.45
3 -0.53
4 -0.99
5 0.42
6 -0.14
7 0.27
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 donor
1 3 donor
1 4 cation
1 4 donor
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
10

> <PUBCHEM_CONFORMER_ID>
000003B700000001

> <PUBCHEM_MMFF94_ENERGY>
24.2622

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.529

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18340476807920116077
12716758 59 18343864398654901218
12897270 3 18412265068531956614
12932764 1 17775558736932147454
13024252 1 17894916264856544663
13380535 21 18055926398412677121
13538477 17 18114174293635468370
14325111 11 18337956688398035836
14993402 34 18259704514368247877
15310529 11 16805311202307622575
15775835 57 18040438767586250076
16945 1 18412536635161618067
20201158 50 17632587054134748166
20645464 45 17702929431360404554
20645476 183 17894630400154563471
21040471 1 18340200769992063827
21501502 16 18196935474434893543
23235685 24 18410572885703250471
23402539 116 18341325660523557094
23402655 69 18196633122650955277
23552423 10 18190740821539553923
23559900 14 18059014974537372918
2748010 2 18123751959321059903
369184 2 14764628637746539251
5084963 1 18131073731334869418
53812653 8 18335421257439183187
77492 1 17822004316034697394
8030462 33 18409439284967648654

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
5.32
1.51
0.86
2.72
0.14
0.17
0.76
-0.96
-1.08
-0.02
0.66
0.02
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
463.882

> <PUBCHEM_SHAPE_VOLUME>
129

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$