90514
  -OEChem-10101916253D

 23 23  0     1  0  0  0  0  0999 V2000
   -1.8603    0.9403   -0.7785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258   -0.3951    0.8881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561   -2.3092    0.4547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360   -1.0875   -0.3460 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6065   -0.4200   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738   -0.7857   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374    0.5412    0.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8972   -0.1749    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111   -0.1707   -0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9746    1.1564    1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614    0.8006    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895    1.9046   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625   -1.3583   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665   -1.5417   -1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826    0.8255    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571   -2.7508    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -2.0783    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576   -0.4482   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933    1.9091    1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250    1.2786    0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178    2.2850    0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736    1.4620   -0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458    2.7368   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90514

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
7
3
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 -0.15
11 -0.15
12 0.28
14 0.15
15 0.15
16 0.36
17 0.36
18 0.15
19 0.15
2 -0.57
20 0.15
3 -0.99
4 0.47
5 -0.14
6 -0.15
7 -0.15
8 0.66
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001619200000001

> <PUBCHEM_MMFF94_ENERGY>
28.4528

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342453789713890504
10857977 72 18041570233965679067
12138202 97 18341326777447246798
124424 183 18342731897826306310
12716758 59 18409167718617640002
12932764 1 18413110580183922374
13294875 104 18053356852280627474
13380536 127 17676485102812246928
13764800 53 18187933828926437145
13839132 238 18409162208032077156
15219456 202 18343301470413595764
15775835 57 18041275469938434265
16945 1 18335418031924064150
17844478 74 18337967782340753139
18186145 218 18130515136504672972
20201158 50 17989209226745211806
20645464 45 18342172293140712282
20653085 51 17988918951354274149
21028194 46 18342458153210382383
21930827 45 18408601495761911106
21947302 44 18201993300994967060
22802520 49 18198913517270012060
23402539 116 18265595740872947159
23402655 69 17704066266423092933
23559900 14 18271529702982599990
25 1 18128540366487511701
2748010 2 18341615888659375837
305870 269 18187917318644636658
3248919 1 17167858677445418258
5084963 1 18341900722442988631
63268167 104 17846499192738345048
81228 2 18049724319477113579

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
4.71
1.73
1.03
0.22
0.23
0.03
-1.86
-0.45
0.86
0.09
-0.09
-0.08
0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
473.797

> <PUBCHEM_SHAPE_VOLUME>
132.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$