67149
  -OEChem-05102403513D

 21 21  0     0  0  0  0  0  0999 V2000
    4.4181    0.3477    0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3734    0.9993    0.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710   -1.1613   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0822   -0.4719   -0.0126 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128   -0.2644   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0272    0.6016   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244    1.0332   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807   -1.3563    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040    1.2389   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603   -1.1505    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720    0.1471    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    0.0366   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079   -1.4325   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9260    1.1992   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117    1.2338    0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1843    1.9104   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -2.3724    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906    2.2546   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315   -2.0050    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5941    1.3043    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2769    0.6177    0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67149

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 -0.15
11 0.08
12 0.66
13 0.4
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.65
20 0.45
21 0.5
3 -0.57
4 -0.87
5 0.1
6 0.43
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 12 anion
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001064D00000001

> <PUBCHEM_MMFF94_ENERGY>
33.1585

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412546496374770734
10608611 8 18408600375002475541
11062470 55 18410575071778183545
11471102 20 18410852131586588292
12932764 1 16916773076918749875
13380535 76 18409168835246138762
14144814 61 18413389813203294971
14325111 11 18410855477624535589
15442244 35 18052259488057306489
18186145 218 18260266313460506551
190213 19 17632298973244887955
200 152 18202275918838991575
20201158 50 18334860506414150043
20279233 1 17894355471076900515
20645477 70 18341047398483551183
20871998 22 17982451499643469326
22485316 2 18334009471698108931
23402539 116 17603294964473883356
23402655 69 18340764862665385301
4990 188 18059305313703856774

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
7.63
1.33
0.59
4.61
0.12
0
-0.71
0.07
-0.21
0
-0.04
0
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
462.94

> <PUBCHEM_SHAPE_VOLUME>
128.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$