135740
  -OEChem-04162414353D

 31 31  0     0  0  0  0  0  0999 V2000
    1.6990   -1.8607    0.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7271    1.4111    0.3824 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754    1.9726   -0.3697 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558    0.3077    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072    0.8941    0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108   -1.0448    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690    1.1281    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840   -0.7563   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388    0.5961    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456    1.4257   -0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -1.5769   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1357   -1.3423   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099   -3.2573   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898    2.1031   -0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277    1.7072    1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7636    0.1500    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630    2.1834    0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162    2.2096   -1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8229    0.6232   -1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209   -2.6212   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1285   -2.4318   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677   -0.9570    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722   -1.1095   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4914    2.2621   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807    1.2438    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -3.3716   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201   -3.7600    0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014   -3.7200   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201    2.7997   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886    2.6643   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348    1.3862   -1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 18  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
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135740

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
18
6
14
12
17
11
13
10
2
8
9
15
1
4
5
16
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.27
11 -0.15
12 0.14
13 0.28
14 0.28
17 0.15
2 -0.36
20 0.15
24 0.36
25 0.36
3 -0.99
4 -0.14
5 0.14
6 0.08
7 -0.15
8 -0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_CONFORMER_ID>
0002123C00000003

> <PUBCHEM_MMFF94_ENERGY>
49.9026

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18341327791070091311
11206711 2 18269827778424215965
11680986 33 18198052578143349098
12173636 292 18194118753483689276
13380535 21 18412551985490713705
13380535 76 18409160013229870891
14614273 12 18335698381761872149
14648413 74 18265053535442844715
15042514 8 17833270096930947810
15219459 52 18125437510366761563
15490181 7 17986374788547385434
16945 1 18197205052494450299
18186145 218 18200609076328381332
193761 8 18340204098781875627
20510252 161 18128260184269837168
20511035 2 17985810567347168791
20645476 183 17826226582466971518
20645477 56 18053107504266497776
20671657 1 18194689172015732484
21501502 16 18412258407280416499
21524375 3 18188769582232949152
2334 1 18412822482462554387
23366157 5 18114464461910978570
23402539 116 18054223508124942382
23419403 2 16473127612802164738
23526113 38 17702401722051353552
23526114 1 18412546487737519342
23552423 10 18338797818972616491
23559900 14 17983292634818861838
2748010 2 18340768152626158059
305870 269 18407760343928992662
3071541 12 18195251022684236368
3071541 158 18048599213996172166
43471831 8 18410290358749982042
53812653 8 18265611168305601954
57177213 63 18408886277826509874
7364860 26 18269557148192441746
81228 2 17117468317422168082
9999458 23 17900829249760257701

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
5.27
3.05
0.78
0.72
1.71
0.02
-3.33
1.1
1.07
0.58
0.01
-0.2
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
549.5

> <PUBCHEM_SHAPE_VOLUME>
161

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$