44719487
  -OEChem-05112401133D

 27 28  0     1  0  0  0  0  0999 V2000
   -2.5402    0.2269    1.2326 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645   -1.4037    0.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4476    0.4456   -0.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0572   -1.1552   -1.0659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346    0.1118   -0.1376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6492    0.2329   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417   -1.2262   -0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586   -0.7271    0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260   -0.5739    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    0.4821   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756    1.3119   -0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3123    1.4434   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797   -0.7518    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778    1.5831    1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017    0.9168   -0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063   -2.0360    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873   -1.4880   -1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619   -1.5642    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052    2.0587   -1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7585    2.2740   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2649   -0.4898    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2606   -1.4536   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3736   -2.0724   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6050   -0.9291   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846    2.0403    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2778    2.1585    1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325    1.6150    2.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44719487

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.56
10 0.08
11 -0.15
12 -0.15
13 0.56
14 0.28
18 0.15
19 0.15
2 -0.36
20 0.15
23 0.36
24 0.36
3 -0.36
4 -0.99
5 0.42
6 -0.14
7 0.27
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
5 2 3 9 10 13 rings
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
02AA5D7F00000001

> <PUBCHEM_MMFF94_ENERGY>
34.1971

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.675

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18186240632411147814
11578080 2 18196904804190114025
124424 183 16298375868837166480
12759256 9 17677343817235904932
12932764 1 18408891711055214892
13296908 3 16443353069634011240
13296909 8 17917425398180930857
13581323 91 17418091048311297902
13583140 156 16127512792815767738
13760787 5 17822018592653714950
14144814 61 18333452044961828090
14289901 80 17275098457655435506
14993402 34 18335417997611980750
15653759 3 16056603157335715859
16945 1 17894638075571948612
17844478 74 16732996300989640532
18186145 218 15285363890375937428
19026448 4 16702025257896094660
19026448 5 18131356301992425152
19422 9 18272091582629204494
200 152 18410285947907999439
20201158 50 17385437722025094194
20279233 1 16660361493432883442
20645477 70 17531237336261353106
20711985 344 16661750069292419044
20715346 28 16153997953158675901
21061003 4 16951146005105260513
22112679 90 18272102616416291429
23402539 116 17418085482883293893
23402655 69 17968079920537130375
23419403 2 15821769665918323886
23493267 7 16199881565660454842
23557571 272 16558764407387502425
2748010 2 17824252701465427068
3286 77 18059561504166008090
63268167 104 18114743836221017261
6992083 37 18339368448469851389
77492 1 18412834594138343249
81228 2 16806433713538549652

> <PUBCHEM_SHAPE_MULTIPOLES>
265.52
6.05
1.53
1.22
0.23
0.19
-0.25
-1.72
-0.19
0.41
0.02
0.83
0.32
-1.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
563.27

> <PUBCHEM_SHAPE_VOLUME>
149.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$