29982893
  -OEChem-04172421453D

 28 28  0     1  0  0  0  0  0999 V2000
    1.6073   -1.7927   -0.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296    0.3437    0.8506 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571    0.5255   -0.3111 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2151   -0.6143   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047   -0.3264   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907    0.4947   -1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180    0.8810   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532   -1.2583    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278    0.2251    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795    1.1569   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147   -0.9825    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819    0.8267    2.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3837    0.5206    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    1.5102   -0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450   -0.4455   -1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469    0.5894   -2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8132    1.3179   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920    0.8716    0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978    1.6159   -1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   -2.2026    0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697    2.0970   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659   -1.7166    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715    0.2647    2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2392    1.8926    1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611    0.6955    2.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9214    0.1663   -0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8065    0.0339    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5601    1.5959    0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29982893

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 -0.15
11 -0.15
12 0.27
13 0.14
18 0.36
19 0.15
2 -0.9
20 0.15
21 0.15
22 0.15
3 0.33
4 0.42
5 0.09
7 -0.15
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
7

> <PUBCHEM_CONFORMER_ID>
01C980AD00000001

> <PUBCHEM_MMFF94_ENERGY>
31.315

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18272100382801013870
10857977 72 18334575780358049777
11031198 65 18201442458485664710
11132069 177 18408600375102358053
11543360 7 16200137812447700677
12251169 10 17676199182739563672
12932764 1 18060701675948475423
13538477 17 17458347493366918850
15669948 3 18041284386406578775
15775835 57 17989200469159176158
16945 1 18409167740155559237
17846911 113 18335133185725138713
18186145 218 17632579323193491641
19026448 4 17203332230114657263
20528008 55 18413106152341418631
20559304 39 17603300432315546964
20645464 45 18130498716828882699
20653085 51 16343431622145062545
22445834 79 16226313838034816096
230 275 18261949657109322006
23048698 100 16443346476748578405
23402539 116 18188195568522758423
23559900 14 18261114015340220966
23598294 1 17823426078668744339
2748010 2 17972034743534545309
3248919 1 18187080654815224191
4072396 5 17604133841145058321
449060 62 18337682927330327423
474 4 16199571628199062424
53812653 166 18343581854136226048
7364860 26 18199465459365100582
81228 2 17624409075505196102

> <PUBCHEM_SHAPE_MULTIPOLES>
256.68
6.3
1.35
1.3
2.38
0.09
-0.51
0.9
-1.32
-0.05
0.19
-1.39
-0.34
-0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
522.302

> <PUBCHEM_SHAPE_VOLUME>
151.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$