53953735
  -OEChem-04232412443D

 34 35  0     1  0  0  0  0  0999 V2000
    0.7529    1.9761    0.1045 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744   -2.3496   -0.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328    1.2338    0.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670   -0.3970   -0.6537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2294   -1.5425    1.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239   -0.5135    0.4710 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428    0.4539    1.0781 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1949   -0.4509    0.6200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9834   -0.0267   -0.3268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0293    1.5083   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989   -1.3607    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015    0.0529   -0.3893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8369    1.9999    1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316    2.1860   -1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085   -0.7535    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759   -0.9942   -0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5118   -1.0223   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044    0.5466    2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907   -0.9225    1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858   -0.3210   -1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175    0.3111   -1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9075    1.8092    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321    1.5076    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    3.0817    1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518    1.8805   -2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791    1.9342   -1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726    3.2782   -1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315   -1.2321    0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0061   -0.6165   -1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451   -1.9207   -1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610    1.5356   -0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2704   -0.6549   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8116   -0.7570    0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4307   -2.1080   -0.4352 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 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53953735

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.45
10 0.23
11 0.58
12 0.28
15 0.66
17 0.28
2 -0.57
3 -0.68
31 0.4
4 -0.43
5 -0.57
6 -0.59
7 0.44
8 0.05
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
033744C700000001

> <PUBCHEM_MMFF94_ENERGY>
47.5454

> <PUBCHEM_FEATURE_SELFOVERLAP>
39.255

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18408603677695046408
11206711 2 18335697217530290397
12138202 97 18044649802414937365
12423570 1 17180244925114381825
13140716 1 18123460846058137034
13299463 15 18412260601797610696
13380535 21 18126294038414454968
14614273 12 18261669272933063372
16945 1 18341902929929571971
17357779 13 18410844482650696069
18186145 218 18341897330020328436
18511873 20 9871754593768566278
200 152 18131063831693702015
20201158 50 18408599279849066683
20525323 117 18410858715734555761
20588541 1 18408885165662186323
20871999 31 18262514789001296397
21501502 16 18267304218512304930
22182313 1 18339341046679034984
22721475 48 18411138034885571171
22802520 49 18056482755596502470
2334 1 17762615492145147066
23402539 116 18335693953355353247
23419403 2 15040676532531893655
23557571 272 18412268302985351988
23559900 14 17980467972383021042
2748010 2 18340472431317020080
2871803 45 18409162199363131615
3060560 45 18271801375625610038
3286 77 17489867163309669434
353137 74 18187078438580385913
81228 2 18261399884437461305

> <PUBCHEM_SHAPE_MULTIPOLES>
325.24
6.41
2.33
1.05
1.05
0.57
-0.02
-2.19
-1.2
-0.66
-0.22
-0.25
0.26
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
659.967

> <PUBCHEM_SHAPE_VOLUME>
193.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$