121581887
  -OEChem-06192423263D

 37 39  0     0  0  0  0  0  0999 V2000
   -4.0438    0.4436   -0.2999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488    0.0990    0.3200 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059   -0.6132    0.9882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656   -1.1406    0.9241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780    1.4368    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013    1.3233   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544    2.7492    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    2.4959   -0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0907    3.3237   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492    0.2206    1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887   -0.2077    1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   -0.4389    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5165    0.3979   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512   -1.8152   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7759   -0.1415   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105   -2.3548   -0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -1.5180   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7827   -0.7223   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4481   -1.8725   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3685   -1.6654   -1.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405    2.6820   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2137    3.3827    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301    3.0638   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861    2.2671   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614    3.1804   -1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714    4.3970   -0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603   -0.7063    2.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181    0.6588    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7064   -2.1324    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615    1.4671    0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018   -2.4916   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6440    0.5084   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252   -3.4263   -0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9037   -1.9383   -0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1788   -2.8827   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8493   -2.5099   -2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6664   -0.6725   -1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121581887

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
15
11
19
20
21
24
3
2
7
22
23
4
5
10
14
8
6
17
25
13
16
18
9
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.11
11 0.48
12 -0.02
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.62
19 -0.14
2 0.59
20 -0.3
29 0.37
3 -0.71
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.73
5 -0.18
6 -0.33
7 0.18
8 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 20 hydrophobe
1 3 acceptor
1 4 donor
5 2 3 5 6 10 rings
5 5 6 7 8 9 rings
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
6

> <PUBCHEM_CONFORMER_ID>
073F313F00000001

> <PUBCHEM_MMFF94_ENERGY>
63.2974

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.758

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 17703528635085585030
10610426 29 17917710210310171145
11552529 35 17915746379405758280
11578080 2 17917413329233717777
116883 192 18335423426350552268
11796584 16 17418379112437968047
12553582 1 18191332475007029090
12633257 1 14261345907911021695
13004483 165 18338508642992917570
13009979 54 18059589013531675003
13544653 18 18343308062887604600
13583140 156 15051166749560280962
14178000 29 18413106186321355535
14508225 48 18259706683701772580
14576447 43 18342737459255365646
14790565 3 17544197077860235285
15848700 24 18408882962264699264
17357779 13 18259704497188592836
17539 30 18263919930333303973
18222031 100 18413386557781777338
19141452 34 18199478657915275737
19784866 240 17988363767166110143
200 152 18412548699582301930
20388580 30 18340204197639716821
20626108 58 18130217255196302039
20645477 70 18117000085858165811
20871999 31 18186795842923276685
21069387 34 18341898540932080699
21344244 181 17549815591384265141
221357 26 18260536854093819871
221490 88 18046071728980427755
22620623 9 18195256520131716108
23114952 82 17823423884235887597
23379529 103 18268147754917554311
23402539 116 18335704910101573530
23557571 272 18196383528635889236
23559900 14 18264487467295616032
23622692 118 18191013501051197994
2871803 45 18335143051370779114
3009799 131 18040706000456558280
3286 77 17632858620711344146
46194498 28 17897433107418519559
5283173 99 17968088664732316388
59682541 52 18264193876954778503
6913067 236 18340194259470405498
7471813 234 18272370927323605633
81228 2 18042416737518129512
9709674 26 18048046177307629618

> <PUBCHEM_SHAPE_MULTIPOLES>
390.78
9.91
3.15
1.16
2.76
2.13
-0.11
-9.29
3.65
0.03
1.15
1.2
-0.15
-0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
844.578

> <PUBCHEM_SHAPE_VOLUME>
216.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
