63615336
  -OEChem-04252408163D

 29 30  0     0  0  0  0  0  0999 V2000
   -1.6537   -1.8585    0.0194 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346    1.3106    0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -1.9396   -0.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099    2.6077   -0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406    2.7361   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497    0.1428    0.0268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2786   -0.1877    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112    0.5964   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082   -0.0481    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3354   -1.5362    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -0.5562   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6026   -0.1849   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791   -0.7139    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6539    0.5621   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919   -2.6641   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824   -1.9766   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439    1.6739    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3685    2.0362   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6103    0.2122   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    1.1421    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7346    0.5631   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510   -3.2947   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1687   -3.2858    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3262   -2.3039   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.4945    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7949   -2.4798   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720   -2.0857   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    2.7372    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587    3.5874   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  2  0  0  0  0
  4 18  1  0  0  0  0
  4 29  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 19  1  0  0  0  0
 14 17  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63615336

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
7
28
25
21
34
36
19
15
13
4
22
9
32
30
17
10
6
3
31
20
27
18
29
23
11
33
35
5
16
8
12
24
26
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 -0.14
11 -0.18
12 -0.15
13 0.71
14 -0.15
15 0.18
16 0.18
17 -0.01
18 0.81
19 0.15
2 -0.28
20 0.37
21 0.15
28 0.15
29 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.49
7 0.1
8 -0.09
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
4

> <PUBCHEM_CONFORMER_ID>
03CAB16800000001

> <PUBCHEM_MMFF94_ENERGY>
29.9521

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18262806305827641018
10498660 4 18408880750251137797
10608611 8 18411981338855632000
10616163 171 18411983554821665854
10646746 165 18411700963596297076
10670039 82 18189349008140302868
11045515 52 18042398196534189717
11405975 8 18339079276959108970
12107183 9 17903349313025607834
12173636 292 18411133615332633839
12403259 226 18412822503879355624
12403260 363 18335414695051038298
12916754 54 18341899592777101018
13167823 11 18409445886617557074
13675066 3 18060410288662213474
138480 1 15960616518407885385
14289901 80 18408886260889253594
14787075 74 17899132999064921595
14790565 3 18124600782673080913
15196674 1 18410855468744470144
15442244 35 18337107848626788362
17492 89 18410573976926429418
17834072 32 18267022748062845385
18186145 218 18113897118195015662
200 152 18336821000535422207
20510252 161 18413109484930228467
20645477 56 18264777562688440309
20645477 70 18413673517738212878
21029758 11 18266454502894601135
21065198 57 18339080385044742798
21267235 1 18338243755559764110
21652331 79 18339642359877077070
221490 88 18411426098653778890
22182937 141 18271252603749577473
2297311 6 18341064011232007070
2306618 200 18201727223686853867
23227448 37 18411418367533181397
23402539 116 18339355370431669799
23557571 272 18271817825423894805
23558518 356 18261401030951168547
23559900 14 18198901410221622894
2871803 45 18335976558135374359
312423 11 18261403255823225686
335352 9 18122343484846621374
4028521 119 18261666009011061061
4214541 1 18410575050646199424
5104073 3 18412261714362998282
5283173 99 18188192253119242621
573450 72 18261662697612472530
58051976 100 18338517422048443614
633830 44 17095817529238030928
7097593 13 17754439171657594138
77779 3 18410857659510223926
9709674 26 18270403784677647926

> <PUBCHEM_SHAPE_MULTIPOLES>
345.82
9.59
2.96
0.6
4.67
0.82
0
-1.55
-0.05
-2.46
-0.01
0
-0.04
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
730.045

> <PUBCHEM_SHAPE_VOLUME>
195.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$