1153
  -OEChem-05112407433D

 24 24  0     1  0  0  0  0  0999 V2000
   -1.7619   -1.5945   -1.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2150   -0.6269   -0.3947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482   -1.1830    0.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2403    1.4949   -0.2369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581    1.0101    0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473    0.6538   -0.3512 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3550    0.5711    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735   -0.6902    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012    1.4398   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137   -0.7838   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772   -1.0947    0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    1.0352   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428   -0.2320   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740    0.5757    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452    2.0971    0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180    0.8230   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1085   -1.3685    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    2.4275   -0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868    1.3500    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9225    1.2302   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127   -2.0828    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691    1.7164   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537   -2.5294   -0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6726    0.0929   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1153

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
10
4
9
6
8
3
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
10 0.66
11 -0.15
12 -0.15
13 0.08
17 0.15
18 0.15
19 0.36
2 -0.53
20 0.36
21 0.15
22 0.15
23 0.5
24 0.45
3 -0.57
4 -0.99
5 0.14
6 0.33
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000048100000001

> <PUBCHEM_MMFF94_ENERGY>
24.5971

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.577

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18261107444646516696
11769659 78 18341888606435218158
12897270 3 18113893905290485317
12932764 1 18130223869071274641
13296908 3 18272928340778981984
14128692 85 18341330067365743616
14325111 11 18335140912076035000
15775835 57 18114747035950521397
16945 1 18192706971604552080
17844478 74 18114188596177010651
18186145 218 17822006514899801308
19422 9 18340215192792872155
20279233 1 16988554689158742804
20645476 183 18336261258769590087
21119208 17 18408885105279300220
23402539 116 18187080621141132030
23402655 69 18041278764183703236
23552423 10 18334289902945012705
23559900 14 18060132108241702770
25 1 17604429583148597057
305870 269 9727642699927819436
3312278 4 18411419475302180953
465052 167 18127137596579604831
7364860 26 18128814329730250952
81228 2 16485866700234435432
93112 12 18335417954593781317
9939556 21 18409166601736310477

> <PUBCHEM_SHAPE_MULTIPOLES>
244.94
5.99
1.6
0.87
0.42
0.05
0.03
-1
-0.94
-0.56
-0.11
-0.05
-0.1
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
506.468

> <PUBCHEM_SHAPE_VOLUME>
140

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$