121582145
  -OEChem-08082410243D

 33 34  0     0  0  0  0  0  0999 V2000
    1.7324    0.0103    1.7847 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600    2.5344   -0.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941   -1.9292   -1.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217   -0.5958    0.5700 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8797    0.5676   -0.7352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761    0.6538    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703    1.0220   -1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9096    1.7968    1.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401    1.4324   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730    2.2019    0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451    0.4414    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -1.7830   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606    0.3061   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2803   -0.0139    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710    0.3895   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6903   -2.9034    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180   -4.1310   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029    0.2244   -1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809    1.8806   -1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874    2.6792    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488    1.5275    2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172    1.7531   -2.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019    0.6024   -0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0518    1.4081    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842    3.0855    1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377   -0.5814    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1711   -0.2538    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2587   -0.4798   -1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786    1.2919   -1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2432    0.4226   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149   -2.7146    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -4.9432    0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059   -4.3621   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 11  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121582145

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.08
10 0.28
11 0.2
12 0.62
13 0.05
14 -0.11
15 0.18
16 -0.14
17 -0.3
2 -0.56
26 0.37
27 0.15
3 -0.57
31 0.15
32 0.15
33 0.15
4 -0.73
5 -0.57
6 0.48
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
5 1 5 11 13 14 rings
6 2 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
073F324100000001

> <PUBCHEM_MMFF94_ENERGY>
32.3105

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 15905235513227641410
11322862 65 18339939124821655015
12138202 97 18411142407162246108
12173636 292 18339646637686207092
12553582 1 17974849785070135074
12788726 201 18261669397555985683
13538477 17 18187917421844976122
13681431 1 17327459627852551555
14181834 199 16758556411746341637
14817 1 18341615970232216662
15279307 12 18114737145047189794
15309172 13 18263082106704511249
15852999 172 18269825437529759822
15906896 17 18341884204009473927
16752209 62 18335685166168711643
16945 1 18335973263836955467
18186145 218 17916574333110481632
18534176 82 18201445778759290860
20361792 2 17834389403651579710
20645476 183 18261952951459903862
20711985 344 18337103595981658202
21524375 3 18055055589055353593
21665056 4 18338803303793637558
22907989 373 18339932626636201012
23419403 2 17271708787955973923
23557571 272 18198895002140837216
23559900 14 18201159863640743458
25 1 17843689859030772928
2748010 2 18193856846266962139
305870 269 17836636436046064377
3071541 236 18339346509555143138
3250762 1 17980458376851055785
458136 41 18051423868205997657
576247 118 17908418404810384734
5845 1 17553178292524730150
6049 1 17916590980883340320
74978 22 18410571782440299064
7615 1 17749377222550745504
81228 2 18268418204337870739
81539 233 17975409123208852029
88987 49 18336815464417328288

> <PUBCHEM_SHAPE_MULTIPOLES>
332
5.08
3.6
1.46
5.85
3.55
-0.12
-0.77
1.03
-5.3
-0.08
0.52
-0.41
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
675.421

> <PUBCHEM_SHAPE_VOLUME>
194.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
