63731127
  -OEChem-05062415173D

 21 20  0     1  0  0  0  0  0999 V2000
    2.3081   -0.4319   -0.4996 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371    1.0098    0.9319 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0906   -0.6362   -0.2336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2224    1.0876   -0.1373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382   -0.3571    0.2656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9024    0.7018   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383   -1.6544    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    0.0710    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538    0.2095   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1323    0.0510    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901    0.3336   -1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2733    1.5988   -0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144   -2.0821   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936   -2.4025    0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0072   -1.4992    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024   -1.3630   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6072    1.8084   -0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8610    0.2965   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377   -0.2886   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7856    0.1125    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    1.2626   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63731127

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
16 0.37
17 0.36
18 0.36
2 -0.57
3 -0.73
4 -0.99
5 0.3
6 0.27
8 0.78
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
03CC75B700000001

> <PUBCHEM_MMFF94_ENERGY>
5.818

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16343979187330515440
12932741 1 18272927266942024056
12932764 1 18130226068263406602
14325111 11 18335140907976084150
14390081 3 18410569587173680725
19973954 147 18339077228085843009
20651381 32 18131352977619205398
21040471 1 18261383395952302275
23235685 24 18335697200645891701
29004967 10 17775013400977152146
3248919 1 16877943884145666698
5084963 1 18268717275574150875

> <PUBCHEM_SHAPE_MULTIPOLES>
163.52
5.13
1.26
0.76
2.26
0.26
-0.05
-0.82
0.48
-1.13
-0.08
0.09
-0.08
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
298.79

> <PUBCHEM_SHAPE_VOLUME>
104.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$