43616553
  -OEChem-06192423213D

 28 29  0     1  0  0  0  0  0999 V2000
   -1.8996   -1.9040    0.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261   -0.0295   -1.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442    0.0779    0.2179 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185   -0.3515   -0.7048 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2283   -1.8761   -0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175    0.2369   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564   -2.3950    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294   -0.5587    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658    1.6020   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2721   -0.0016    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031    2.1576   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5061    1.3555    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720    0.2015   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    0.6544    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374    0.8305    0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    0.0009   -1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -2.3364   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047   -2.1651   -1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6137   -3.4877    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695   -2.1378    1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730    0.2632    1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950    2.2398   -0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0618   -0.6202    0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6846    3.2151   -0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4708    1.7868    0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0672    0.8413    1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4519    1.1615    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328    0.6553   -0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43616553

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
8
4
3
6
2
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 0.62
14 -0.14
15 -0.3
2 -0.57
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.73
4 0.44
6 -0.14
7 0.28
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 3 donor
6 1 4 5 6 7 8 rings
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0299892900000001

> <PUBCHEM_MMFF94_ENERGY>
34.7606

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.475

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341896234107368268
11132069 177 18410296908458842893
11543360 7 16056586647666228477
122479 349 18272086119415051104
12251169 10 18187081767254068604
13140716 1 18120381110078462163
13380535 76 18410012096408587831
13764800 53 18412549807615325016
14420673 8 18117833297315322042
15042514 8 18263648535887709467
15219456 202 18270968937943620910
15775835 57 18410007724015628312
16945 1 18334863848093898047
17846911 113 18410853252694599097
1813 80 16443623477392863350
18186145 218 17846226518450278092
19049666 15 18201166442760605198
200 152 14418127439420229840
20510252 161 18342178864551620625
20645464 45 18201718478906585230
20645477 56 18412263952199350584
20645477 70 16917078724567437198
20671657 1 18052538764111410411
20871998 184 18340777051851311959
21524375 3 18341607083976561895
21650355 55 18119244206085995211
23402539 116 18340196514281185191
23500284 214 18201719552632838608
23559900 14 18342750589919494590
257057 1 17547287169611676223
27216 239 18129933611028907720
2748010 2 18046079159531844919
43471831 8 18260267408783110571
5706482 22 18335976510953732427
58807428 26 18261398797657787403
7097593 13 17968645061061119850
7364860 26 17908143179190639367
77492 1 17241054296246285510
81228 2 18193832871559224711
90316 7 17676202446646216476

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
6.97
2.19
0.96
7.1
0.77
0.07
-3.76
-1.93
-1.52
-0.04
0.49
0.02
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
616.552

> <PUBCHEM_SHAPE_VOLUME>
162.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
