131575
  -OEChem-05062419363D

 28 29  0     1  0  0  0  0  0999 V2000
   -2.8982    0.9481    0.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272    0.3051   -0.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404    0.2134   -0.4379 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2913   -1.1423   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517    1.2964    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473   -0.7532   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112    0.6304    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619   -1.5813   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367    1.2138    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5252   -0.9998    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617    0.3874    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335   -1.8781    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517    1.3600   -0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094    0.3412   -1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6212   -1.5246    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4839   -1.8883   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787    2.2286   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236    1.4926    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426   -2.6532   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365    2.2850    0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850    0.1743    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793    1.2444   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745   -2.9240    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609   -1.5841    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064   -1.8280   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627    0.5236   -1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9932    2.1716   -1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5468    1.7293   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131575

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.14
11 0.08
12 0.14
13 0.28
19 0.15
2 -0.99
20 0.15
21 0.36
22 0.36
3 0.27
4 0.14
5 0.14
6 -0.14
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_CONFORMER_ID>
000201F700000001

> <PUBCHEM_MMFF94_ENERGY>
40.7147

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.455

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340203093622417288
10967382 1 18339362942068310482
11132069 177 18411980252381893528
11206711 2 18339080513951855743
12032990 46 18269000949711481354
12138202 97 18409444765672920799
12932764 1 17603297150675624800
13380535 21 18338809939354345563
13380535 76 18412261696893153295
13897977 150 18412825776491421733
14325111 11 18411140259673401120
14897335 6 18410289177280229255
14911166 2 18341612572918451069
15219456 202 18200886105628695590
15775835 57 18260831470847607460
16945 1 18269562645402213267
17844478 74 18189628317915048747
18186145 218 18342464694445782092
200 152 17418369212010544061
20201158 50 18272935994558279582
20645476 183 17896339020034056350
20871998 184 18130795602327943935
21501502 16 18409164419908728786
2334 1 18339924934354846587
23402539 116 18271797995575869332
23402655 69 18270669858671671085
23463225 33 18408323268149728354
23552423 10 18334861666155533562
23559900 14 18272091583341133558
25 1 18266171739100589245
2748010 2 18341333391501521647
3312278 4 18413111666704919466
528886 8 18411696569380490680
53812653 166 18342737416584994880
63268167 104 18339928116804235368
6333449 129 18341895212005177139
69090 78 18413103949060171087
7364860 26 18197497329604489338

> <PUBCHEM_SHAPE_MULTIPOLES>
256.68
5.82
1.82
0.7
1.68
0.38
0.04
-1.17
0.77
-1.11
0.03
-0.16
-0.09
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
545.525

> <PUBCHEM_SHAPE_VOLUME>
147.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$