25164
  -OEChem-04252410233D

 23 24  0     0  0  0  0  0  0999 V2000
   -2.8835   -1.5031   -0.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8267    0.1491    0.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804    0.5406    0.3645 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038   -0.5656    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445    0.8046   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498   -0.9396    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535    0.0236   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5212    1.7606   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8184    1.3710   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -1.5218    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981    1.1785   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666   -1.1325    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015    0.2150    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5502   -0.3804   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4142   -1.9930    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604    2.8191   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5707    2.1473   -0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886   -2.5807    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832    2.2260   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3482   -1.8819    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    0.5174    0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2808    1.4188    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0953    0.5252   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25164

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.54
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.44
20 0.15
21 0.15
22 0.37
23 0.4
3 -0.39
6 -0.15
7 0.09
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0000624C00000001

> <PUBCHEM_MMFF94_ENERGY>
42.4093

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18408038507148386120
10219947 1 18411421704332055142
10967382 1 18410011018255751846
11132069 177 18412819188095836434
11471102 20 18408881841104116276
11769659 78 18410567379797847934
11806522 49 18266734877837503223
12032990 46 18335987493127007942
12251169 10 18342740706503439659
13675066 3 18260551134443626617
13760787 5 18187643626269771382
14115302 16 17458641015705977614
14144814 61 18412544314304557115
14251717 144 18410006667306220558
14252887 29 18343312439464904530
14325111 11 18411135870069105564
15196674 1 18410574023896035478
15375462 189 18261106353033987187
15442244 35 18268149764433993992
15501101 241 18335416893942581068
15536298 74 18343301483340650168
16945 1 18336260223792981548
17844478 74 17822009791759453261
18186145 218 17749102305287540702
193761 8 17761490288165151774
19422 9 18342176704035299503
200 152 18273204309755201919
20201158 50 18333449846086395562
20645477 70 18410289181739123351
20871998 22 18269840805107555990
21267235 1 18410583859329075226
21501925 9 18335972096012058946
23402539 116 18412535522912807630
23402655 69 18410290293992929413
23463225 33 18410011026856054164
2748010 2 18265042536337496372
449060 62 18411703209864270696
5104073 3 18410572924347368459
528886 8 18411132558744298522
53655031 270 18412265016923874752
53812653 166 18342734165326588688
581208 293 18409725201336019864
7364860 26 18340768260148390760
8809292 202 18186525422749540707

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
7.04
1.65
0.63
4.39
0.12
0.01
-0.94
-0.64
-0.54
0.09
0.04
-0.01
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
593.236

> <PUBCHEM_SHAPE_VOLUME>
147.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$