91253
  -OEChem-04252408033D

 30 30  0     1  0  0  0  0  0999 V2000
   -2.5291    1.4567   -0.3124 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167    1.2006   -0.0691 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064    0.0418   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410    0.4377    0.3603 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6651   -0.2724   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749    0.7451   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198   -0.7755    1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093   -1.5727   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063    0.4548   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799   -0.8493    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0221   -1.8631    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002   -1.1786    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458    2.1749    0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662   -0.8068   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    0.8603   -1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538    1.0835    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137    1.7626   -0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608   -0.4665    1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   -1.4700    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5754   -1.3227    1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465   -2.3702   -0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977   -2.8837    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197    2.0203   -0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6761    0.6391   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885   -0.6661   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954   -2.2516    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6325   -0.8907    1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376    2.7125    1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0559    1.5024    1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425    2.9038    0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91253

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.14
11 -0.15
12 0.14
13 0.28
17 0.15
2 -0.99
21 0.15
22 0.15
23 0.36
24 0.36
3 0.14
4 0.27
5 -0.14
6 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001647500000001

> <PUBCHEM_MMFF94_ENERGY>
35.0684

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 18262516004634991092
12382932 28 18337111159492744025
12932764 1 17060616711556002886
13024252 1 13118269383074206103
13380535 76 18337948970568794759
13764800 53 18200884984731791873
13839132 238 18200882781197076676
14144814 61 18259700108074693206
14325111 11 18409446977470080916
14614273 12 18260543382164567413
14897335 6 18266735788639270509
15219456 202 18131078095385834246
15669948 3 18339920549446750486
15775835 57 18333450924239231424
16945 1 18339653337982563791
17804303 29 18335983048295175822
18186145 218 17986681376234844580
19422 9 18113333111743008218
20510252 161 18343026613696586937
20525323 117 18412261735822081247
20645464 45 18273498952906547742
20871998 184 18270405017496733759
21501502 16 18338513045439864938
21524375 3 18199177395871062981
22445834 79 17967803960261750922
23402539 116 18341603876116228495
23463225 33 18186235126194645526
23500284 214 18130232549353336329
2748010 2 18265348209170677735
369184 2 18334286600173281830
6333449 129 18412825776670698517
7364860 26 17911238317117917663
90316 7 17822003173267994084

> <PUBCHEM_SHAPE_MULTIPOLES>
256.68
6.17
1.96
0.93
3.8
0.28
0.1
1.58
1.6
-1.51
0.33
0.31
0.06
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
518.72

> <PUBCHEM_SHAPE_VOLUME>
152.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$