5381219
  -OEChem-05092423153D

 44 47  0     0  0  0  0  0  0999 V2000
   -0.0485    0.6868    0.7630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2482    2.0158   -1.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9449   -3.6701    0.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    2.7666    1.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017    0.3287    0.3403 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813   -0.1715   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073   -0.6627   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    0.4515   -1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8112    1.5089    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069    1.1046    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4218    2.1235    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599   -1.1212   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951   -0.9438    0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273   -0.6572    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -1.4874    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883    0.1629   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8570    0.8901    0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925    1.6009    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0205    1.5008   -1.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1626    2.2106    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537   -2.4805   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770   -2.8303    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442   -3.3270   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572   -1.3371    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577   -1.2385   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075    0.0254   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    0.9159   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5382    2.2937   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1267    1.0569    1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413    2.8265   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    2.7062    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170   -1.6522    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119   -0.8006    2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4721   -0.5644   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -0.1884   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760    1.0707    1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6859    0.1898    0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207    2.2359   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1453    1.3674   -2.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1272    2.5996    0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4021    2.9702    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -2.9161   -0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4520   -4.3748   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742   -4.5608   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 22  1  0  0  0  0
  3 44  1  0  0  0  0
  4 18  2  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 15 22  2  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5381219

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.23
10 -0.12
11 0.14
12 0.03
13 0.41
14 0.08
15 -0.14
16 0.27
17 0.27
18 0.71
19 0.28
2 -0.56
20 0.28
21 -0.15
22 0.08
23 -0.15
3 -0.53
4 -0.57
42 0.15
43 0.15
44 0.45
5 -0.81
6 -0.17
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 cation
6 1 6 10 12 14 18 rings
6 12 14 15 21 22 23 rings
6 2 5 16 17 19 20 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00521C6300000002

> <PUBCHEM_MMFF94_ENERGY>
59.5818

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.641

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18335996297994841069
105312 117 18334857229691707148
10693767 8 17772464595216262959
10967382 1 18341624680937699634
1100329 8 17114954288395893832
12363563 72 10519699020741710701
12403259 226 17837775886680175538
12730499 353 18335985256013484209
12769317 202 18266449911036563085
12969540 114 18412259528193053980
13140716 1 18412826910911635386
13464514 151 18340770338426706773
13583140 156 17095792313126613056
138480 1 17546169601698547923
14251751 93 18336545044259143594
14713325 29 18189903195489793778
14790565 3 18269008513223269224
16945 1 18341620269900895538
17357779 13 17908410704055648111
18186145 218 18413389830378077692
18219364 16 18411149042913072963
19784866 34 18412262796388859329
21279426 13 18341624689954856942
21524375 3 18334294288281020195
22182313 1 17986116429791374560
22907989 373 17975126853462303383
23419403 2 17610662667548861147
23493267 7 17894916234775741968
23536364 44 17547301008170040398
23559900 14 18272378581709070966
238 59 17902196006995577677
25 1 18339078190189814983
2748010 2 18199195164477892130
335352 9 18340212904023897974
350125 39 18267030642259890123
3524813 1 18334296469955354573
394222 165 17969220040817043538
474 4 18267580217790497193
59755656 215 18410858780834441211
633830 44 18130511842275631396
7226269 152 18343294865181487688
7399639 24 17263558207022626856
81228 2 17757830409288735283
9862522 239 18261663856958008974

> <PUBCHEM_SHAPE_MULTIPOLES>
444.87
8.26
3.72
1.13
1.94
2.61
0.31
-6.48
1.94
-1.18
-0.17
-0.73
-0.46
1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
969.334

> <PUBCHEM_SHAPE_VOLUME>
238.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$