2345544
  -OEChem-06192423173D

 23 24  0     0  0  0  0  0  0999 V2000
    2.6423    1.8513   -0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495   -0.0290    0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600    1.1394   -0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580   -1.0335   -0.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6311    0.9780    0.0329 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832    0.6606   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439   -0.4131    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202   -0.8136   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136    0.4932   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826   -1.7134    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997   -1.9106    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0143    1.4067    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903   -0.0806   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536   -0.7514   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7561    0.2161    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077    1.3862   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640   -2.5564    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -2.9269    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090    1.8099    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161    1.8024   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403   -2.0115   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290   -1.3749   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7169   -1.4108    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 21  1  0  0  0  0
  5 15  3  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2345544

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.15
11 -0.15
12 0.56
13 0.57
14 0.26
15 0.36
16 0.15
17 0.15
18 0.15
2 -0.36
21 0.37
3 -0.57
4 -0.55
5 -0.56
6 0.08
7 0.08
8 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
5 1 2 6 7 12 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0023CA4800000001

> <PUBCHEM_MMFF94_ENERGY>
36.1817

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.678

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335416838023447717
11471102 20 18411981347202973518
12346645 6 18342176648475161238
13380535 76 18409449223712129114
14415576 193 18410577288028807213
14897335 6 18412261765702346255
15196674 1 18410575119223485223
15375358 24 18187085061794606763
15442244 35 18124034529161009642
15536298 74 18342177743369879823
15775835 57 18272089439087030967
17834072 33 18272646875104330071
18522853 276 18343018878402613913
200 152 18131348614132879587
20279233 1 17967541168376914651
20645477 70 18341894043953973183
21267235 1 18340214002717964791
212847 35 18413107268663981936
22854114 111 18409165523746777478
22854114 59 18408041818758062233
23402539 116 18130499812203811893
23402655 69 18343863320749796983
23557571 272 17023182669914949927
23559900 14 18412544280235553762
3060560 45 18131075913711467606
3071541 37 18335145284748387870
3545911 37 18409169909293385111
4047638 21 18408324384545780754
449060 62 18412826884693061483
474 4 18260833738632778085
4990 188 17846508049082235446
5104073 3 18408322198687184723
522135 26 18410856533922941238
602551 16 16081668771522614003
7364860 26 18341614759442218806
77779 3 18411420601132264423
8272917 22 18271248218461348111
9999458 23 18040718082684988766

> <PUBCHEM_SHAPE_MULTIPOLES>
281.12
9.54
1.72
0.59
10.71
0.19
0
-3.49
0.07
-1.22
0
-0.01
0.02
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
603.178

> <PUBCHEM_SHAPE_VOLUME>
152.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
