253693
  -OEChem-04192418533D

 23 24  0     0  0  0  0  0  0999 V2000
   -2.9078   -0.7750   -0.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409   -2.4795   -0.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331    2.7610    0.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343    1.1342    0.1264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3803    1.9914   -0.1684 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8554   -0.7663   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    0.5931    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194   -0.2829   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3997    1.0396   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160   -1.2770   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061    1.5600   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466   -1.6328   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308   -1.1102    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701    0.2665    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991   -1.0222    0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167   -2.7098   -0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968   -1.7615    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508    0.7218    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    2.9718   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3501    1.7148   -0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934   -0.1049    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349   -1.7706    1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5057   -1.4174    0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
253693

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.47
11 0.47
12 -0.15
13 -0.15
14 0.16
15 0.28
16 0.15
17 0.15
18 0.15
19 0.4
2 -0.57
20 0.4
3 -0.57
4 -0.62
5 -0.9
6 0.09
7 0.4
8 0.09
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
6 4 6 7 12 13 14 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0003DEFD00000001

> <PUBCHEM_MMFF94_ENERGY>
47.7033

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.636

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18194681698856935980
11132069 177 18271517680287697226
11471102 20 18338230570020383735
11471102 22 18336561489683671475
12032990 46 18410299103108126702
12382932 28 18340484452629534968
13140716 1 18267020548759580120
13221675 6 18338799021563277398
13380535 76 18050279263595073109
13897977 150 18195240027367609053
14325111 11 18410853218434931588
16945 1 18267016335391361708
17844478 74 18260554437035983411
193761 8 17618221049659159838
20510252 161 18272369746043809392
20588541 1 18339082704158452950
20871998 184 18272087149858854431
21029758 27 18260839236190884684
21267235 1 18410019831676576646
21501502 16 18338234864908460844
22721475 48 18337113470126899627
22802520 49 17770512940781140294
2334 1 18411416189594118621
23402539 116 18271511057384953486
23463225 33 18409167688489337980
23559900 14 18127126369730109502
2748010 2 18339638940945940133
5104073 3 18338513037424554506
528886 8 18267575810737430528
7364860 26 18125441062357859112
8809292 202 18118971295279269482

> <PUBCHEM_SHAPE_MULTIPOLES>
281.12
4.94
2.44
0.67
0.14
0.67
0.06
-1.15
0.74
-0.48
-0.06
-0.2
-0.09
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
617.2

> <PUBCHEM_SHAPE_VOLUME>
150.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$