972880
  -OEChem-04232421593D

 31 33  0     0  0  0  0  0  0999 V2000
    0.2062    2.9570    0.3224 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370    1.2644    0.1377 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    0.3942    0.0200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842   -1.0449    0.6199 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927    0.6283    0.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340    0.0924    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9263    0.1814   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477    0.8863    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794    1.3964    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864    0.0207   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7043   -0.9710   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4986    1.4545   -0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663    2.2509    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1739   -2.1602    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137   -1.3449   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8705   -2.1446    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516   -2.1376   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098   -1.5490   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758   -0.1745   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753    2.1192    0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7248   -0.9591   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6293    2.1788   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525    1.8841   -1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4807    1.2965   -1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515    2.8685    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7619   -3.0708    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350   -1.8112   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100   -3.0459    0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -3.2122   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9105   -2.1473   -0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332    0.3333   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 16  2  0  0  0  0
  5 10  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
 10 15  2  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
972880

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
23
17
31
13
32
15
20
34
19
21
18
29
6
7
14
28
22
4
16
11
26
33
12
5
27
30
8
9
3
25
24
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 0.36
11 -0.15
12 0.14
13 -0.11
14 -0.15
15 -0.15
16 0.16
17 -0.15
18 -0.15
19 0.16
2 -0.58
20 0.4
21 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.62
5 -0.62
6 0.41
7 -0.14
8 0.17
9 0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 donor
1 4 acceptor
1 5 acceptor
3 2 3 9 cation
5 1 3 8 9 13 rings
6 4 6 7 11 14 16 rings
6 5 10 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
000ED85000000001

> <PUBCHEM_MMFF94_ENERGY>
51.8686

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18269277872218050142
10693767 8 17840286042580223583
10803635 8 17895467025581919399
10835480 77 18410846677079141660
11458722 379 18261111850808546707
11806522 49 18410013243359976080
12363563 72 18341061760653280486
12553582 1 18268734756264943368
12555020 224 18410002218395224983
12596602 18 14189278353632957382
13402501 40 18410293605534391071
13533116 47 18127974307631688139
13544592 145 18335129883011599221
13544653 18 18410581677775598856
14252887 29 17489316278330735332
14386348 63 18411699880905926702
14790565 3 17546730352898317225
14866123 147 17909835332033507657
15196674 1 18410575089079638350
15352361 1 18411700984744196242
15880784 105 16845280670428003406
17492 89 18195244649264590103
19141452 34 18339930320550063785
200 152 18060697290776335937
20261772 1 17847057800870538918
20281475 54 18411427214823049448
20374829 77 18335979792055428522
20403669 9 18341619204342934719
20645477 70 18263922305375891241
20671657 53 18341337763921050137
20871999 31 18259703384849961949
21250096 35 18342175561616040770
21267235 1 18411428318592539323
21279426 13 18264767649761438191
21315764 371 15697413590656888599
221357 26 18336541698964942527
221490 88 18264212580719421008
2215653 11 18411691085303326911
23402539 116 18340482279275713436
23403322 49 18411138043565338827
23557571 272 18128540366967780684
23559900 14 18411410739307533096
27216 239 10159696898195580231
2871803 45 18335984164875610626
3004659 81 18186801353514049246
314173 41 18408042922453887600
314194 84 18272369818899945614
335352 9 18411138005359149869
3421961 26 18342174526698104504
4214541 1 18408885127112852253
46194498 28 17604710113496351213
4921388 177 16443357510941614059
5104073 3 18342176669728276944
5283173 99 18189046517049809804
559249 180 18335697196387932003
9709674 26 18191023611161067371

> <PUBCHEM_SHAPE_MULTIPOLES>
374.94
11.26
2.9
0.72
1.54
0.63
-0.02
-6.13
-1.7
-0.24
0.26
-0.31
0
0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
808.009

> <PUBCHEM_SHAPE_VOLUME>
208.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$