9834371
  -OEChem-12282219123D

 31 31  0     1  0  0  0  0  0999 V2000
    0.5261   -1.4274    1.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234   -1.8778    0.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637   -1.3123   -0.9870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7684   -0.9881   -1.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186    0.4702    0.3594 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486   -0.1117    1.6400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843    0.0300    0.6121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7280    1.2933    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421    2.1473   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930    1.8327   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   -0.2784    0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211    0.4011    0.5585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2271   -0.9761   -0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734    0.1080   -0.8398 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8656    0.6891   -1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438   -0.4333    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704    1.8089    1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    1.1070    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665    1.8303   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709    3.2136   -0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647    1.9167   -1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1325    2.4965    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416    1.4817    0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890    0.4716   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    0.1559    2.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710    0.3197    1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792    1.7681   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179    0.2084   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1816    0.5109   -2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883   -1.4932   -1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620   -2.5450   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9834371

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
24
34
13
26
14
5
25
32
7
30
18
12
20
8
29
15
27
31
19
17
21
11
4
6
22
33
28
3
16
10
23
9
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.3
11 0.57
12 0.33
13 0.66
14 0.28
2 -0.65
25 0.36
26 0.36
3 -0.68
30 0.4
31 0.5
4 -0.57
5 -0.66
6 -0.99
7 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 6 cation
1 6 donor
3 2 4 13 anion
5 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
00960F8300000001

> <PUBCHEM_MMFF94_ENERGY>
28.6063

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.73

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18336823212253428455
11206711 2 18335129921375927053
12186901 62 18341624685090066845
12202030 40 16988550316808306022
12423570 1 14714557123410603157
12716758 59 18200592475788782273
12932764 1 17989487420266700890
13024252 1 17240493506867330569
13296908 3 17203326719434285032
13380535 21 18270408174344759595
13380536 127 18186519882304739880
13538477 17 18187360978809303641
15219456 202 17489862756863062808
15669948 3 18335700520470975585
15775835 57 18261963950792378376
16945 1 17844519105514501059
19868273 325 18409169917572486173
20279233 1 17417801825482525880
20511035 2 17397247344559582081
20645476 183 17972320616431172589
20871999 31 18341617027089629029
22802520 49 18202003179224562574
23402539 116 18334014995585292524
23557571 272 18272641351354563344
23559900 14 18057042411938261830
2748010 2 18060410309472138805
369184 2 14273741724476755641
449060 23 18200310064773179039
53748568 43 18186805742363840896
6049 1 17561081427565684168
7615 1 17749658619785573728
8030462 33 17967529077753715576
81228 2 18341320146329082049
88987 49 18339347570501969848

> <PUBCHEM_SHAPE_MULTIPOLES>
275.25
5.45
1.87
1.28
2.86
0.28
0.01
-0.09
-1.08
-1.48
-0.25
0.63
-0.27
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
556.172

> <PUBCHEM_SHAPE_VOLUME>
161.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$