68384854
  -OEChem-04252407273D

 31 32  0     1  0  0  0  0  0999 V2000
    1.4959   -0.2722   -0.9616 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146    2.7586   -0.2779 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201    0.0384    2.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117   -2.2060   -0.7348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510   -1.9057   -0.3944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067    0.2759   -0.4437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9934    0.6235    0.0324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410   -1.5663    0.0604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744    2.4697   -0.4443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3838   -1.2081    0.5243 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    1.7162    0.3119 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0683    0.7887    1.0719 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5793    0.8202   -0.7862 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5883   -0.1148   -0.0397 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0722   -1.4834    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266    1.1137   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830   -1.1137   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358   -0.7346    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037    2.1750    0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882    1.2964    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901    1.3435   -1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    0.3933   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777   -2.0674    0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084   -1.3889    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081    3.3193   -0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688    0.6649    2.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253   -3.0715   -0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4665    3.0910   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195    2.8985   -0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513   -2.1990    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1716   -0.5796    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 15  1  0  0  0  0
  4 27  1  0  0  0  0
  5 17  2  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  2  0  0  0  0
  9 16  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 18  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68384854

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.56
10 -0.85
11 0.28
12 0.28
13 0.58
14 0.28
15 0.28
16 0.56
17 0.84
18 0.71
2 -0.68
25 0.4
26 0.4
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.4
31 0.4
4 -0.68
5 -0.57
6 -0.42
7 -0.66
8 -0.66
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 8 donor
1 9 donor
5 1 11 12 13 14 rings
6 6 7 8 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0413785600000001

> <PUBCHEM_MMFF94_ENERGY>
62.1015

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.091

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266178520495019621
1100329 8 15748669150693953250
12032990 46 18340209574844098630
12251169 10 18341046431814663779
12382932 28 18048029971978985297
12423570 1 9991501473142091544
13140716 1 18412267199121104833
13581323 91 18408601478502790687
14252887 29 18117285954781534227
15076042 46 18410568500726478305
15375462 6 18336829809085876829
15653759 3 18411135809860403291
15775835 57 17560237071249371131
16945 1 18267291209309416988
17804303 29 18339367370216736951
17990270 104 18409725188192642136
19049666 15 18128529362828551288
19422 9 17895197645375538826
20559304 39 18336548317003137004
20645477 70 18262229049459657735
21501502 16 18342457100975121461
23175994 123 17417247607503747850
2334 1 18194682790021144525
23388829 49 17119156059291431583
23463225 33 18409450327581527503
23559900 14 18410851049233789197
2748010 2 18268131094453835924
31174 14 18271240633506645409
3286 77 17346593101882289211
53812653 166 18126280840080343461
568465 68 17702933730728286042
7364860 26 18339363088514202844

> <PUBCHEM_SHAPE_MULTIPOLES>
316.18
5.61
2.45
1.01
2.83
0.69
-0.35
-2.62
-0.63
-0.76
0.36
-0.52
0.01
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
672.724

> <PUBCHEM_SHAPE_VOLUME>
173.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$