178134
  -OEChem-04192412163D

 31 31  0     0  0  0  0  0  0999 V2000
    4.8432   -1.0091   -0.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789   -1.6583   -0.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742    0.4637    0.3244 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1251    0.6107   -0.3782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    0.5515    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851   -0.6983    0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    1.5326    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931   -0.3671   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125    0.4991   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590    1.0442   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578   -2.0216    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998    2.9268    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675   -1.3067   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369   -0.4834   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3587   -0.0841    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423    1.4776    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229   -0.2590    1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581    1.3240   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -0.4323   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357    1.6421   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2714   -2.1218   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040   -2.8432    0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318   -2.1739    1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6981    3.6192   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775    3.0656   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    3.2181    1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265    1.5433   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4129   -2.3709   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0017   -0.9684    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4125    0.3736    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151    0.6275   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
178134

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
26
21
12
28
10
27
11
29
7
2
13
22
25
20
18
30
14
9
4
16
3
15
5
24
19
23
17
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.15
11 0.18
12 0.18
13 0.6
14 0.57
15 0.06
2 -0.57
20 0.15
27 0.37
28 0.06
3 0.05
4 -0.73
5 0.26
6 -0.33
7 -0.33
8 -0.09
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0002B7D600000001

> <PUBCHEM_MMFF94_ENERGY>
13.584

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18410289237752656253
11680986 33 18266744769426410152
11806522 49 18412263922107984888
12032990 46 18412263904817300438
12715332 25 18131630101515094190
13690532 89 18410012096624963010
13862211 1 18337106770595674666
14251717 144 18409165536747626473
14252887 29 17917714561249373654
14350574 20 18260271858352910931
14911166 2 18334300855412421206
15196674 1 18338797926742405191
15477762 27 18411980290730773940
18186145 218 18113889498949386767
19422 9 18130224977689652359
200 152 18272932713435354659
20645477 70 18412539938286868095
20708731 107 18335140946388502212
20871998 22 18058173830102204342
21267235 1 18411990134817006287
221490 88 18263932205370688011
23402539 116 18340485556858038614
23402655 69 18261390014449569293
2748010 2 18266191698187971698
2871803 45 18188759665470266071
5104073 3 18339642343135026243
7364860 26 18270396221435320784
77779 3 18410856603301703469
8809292 202 18259989305434686147
9709674 26 18191586565525701843

> <PUBCHEM_SHAPE_MULTIPOLES>
286.99
8.73
2.19
0.7
7.88
0.96
-0.01
-3.48
0.98
-1.26
-0.14
0.03
0
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
581.713

> <PUBCHEM_SHAPE_VOLUME>
170.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$