3772821
  -OEChem-04192411123D

 22 23  0     0  0  0  0  0  0999 V2000
   -3.0002   -2.3325    0.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088    0.0570   -0.9556 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8537   -2.0698   -0.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720    2.3614   -0.0970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273    0.1685    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    0.5935    0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447    1.2969   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    1.9463    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239   -0.2556    1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933   -1.0714    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004    1.2469   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494   -1.1364    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0402    0.0062   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675   -0.8111   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    2.6518    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134    3.3117   -0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317    0.3230    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628   -1.0733    1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576   -1.9647    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389    2.1358   -0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937   -0.0605   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3754   -3.0175    0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 21  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
3772821

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 0.91
15 0.15
16 0.27
19 0.15
2 -0.9
20 0.15
21 0.15
22 0.45
3 -0.9
4 0.03
6 -0.18
7 -0.15
8 -0.3
9 0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 14 anion
5 4 5 6 7 8 rings
6 5 7 10 11 12 13 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>
8

> <PUBCHEM_CONFORMER_ID>
0039919500000001

> <PUBCHEM_MMFF94_ENERGY>
21.5643

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.74

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18410304605145674220
11127187 94 18337395924350996351
11206711 2 18260254253345138501
14128692 85 18336267928510837797
14911166 2 18336535028748882797
15001771 113 18340211881167625177
161256 15 18265330801283007401
16945 1 18336815391049560217
17990270 104 18266171910503421321
19591789 44 17548139931241933465
20201158 50 18342172237427625590
20645476 183 17605275073431149811
20645477 70 17832412469466656543
20871998 22 18339358672860340435
20871999 31 18334296465676114255
21501502 16 18337674229853027129
22213442 358 18411701032041454124
22721475 48 18272090461352576830
22802520 49 18270677571752140570
2334 1 18192141805759372353
23552423 10 18115302409750554425
23557571 272 18129658570498671296
23559900 14 18268701707304269946
238 59 14384306827170883598
2748010 2 18264191673188135865
6333272 397 9223224152678256351
7364860 26 18125157392399743704
81228 2 18267017263236706024

> <PUBCHEM_SHAPE_MULTIPOLES>
265.52
5.1
2.27
0.8
1.15
0.02
0.02
-2.52
-1.04
-0.48
-0.05
0.34
0
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
581.642

> <PUBCHEM_SHAPE_VOLUME>
144.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$