158403
  -OEChem-04192409053D

 32 34  0     0  0  0  0  0  0999 V2000
    0.0315    1.5507   -0.2232 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5305   -2.6051   -0.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9898    1.5229   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048    0.1893    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9075    0.0566   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460   -1.2222   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291   -0.9303    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7689    1.8110    1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153    1.6671   -1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.3425   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158   -1.4545   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087    1.0003   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829   -2.3468    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672   -2.1996    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554   -0.6738    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999    1.9944   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273    0.3233    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494    1.6590    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968    2.3605   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101   -0.8429    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6076    1.1218    1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800    2.8266    1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143    1.7315    2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3660    1.4845   -2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3285    2.6808   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7604    0.9713   -1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740   -3.3537    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031   -3.0755    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836   -1.7099    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.0494   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4764    0.0556    0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8015    2.4405    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
158403

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.2
10 0.09
11 0.4
12 0.1
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.57
20 0.15
27 0.15
28 0.15
29 0.15
3 0.14
30 0.15
31 0.15
32 0.15
4 -0.14
5 0.1
6 0.09
7 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
3 3 8 9 hydrophobe
6 1 5 6 10 11 12 rings
6 10 12 15 16 17 18 rings
6 4 5 6 7 13 14 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>
1

> <PUBCHEM_CONFORMER_ID>
00026AC300000001

> <PUBCHEM_MMFF94_ENERGY>
59.3397

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.399

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410564102701092338
10411042 1 17329711436547140206
10493431 412 18340778057026692177
10608611 8 18410854395134553956
10616163 171 18338519749994466886
10646746 165 18411984697704712828
10967382 1 18266458706949886340
1100329 8 17115229161992072104
11132069 177 18335696144078694448
11370993 70 18410284809372413789
11471102 20 18339073788038396748
11543360 7 15984812774783333516
11680986 33 18338806597811942422
11725454 13 16952231146342053389
12173636 292 18268425909488126822
12382932 28 18410293596817316752
12390115 104 18197796572824019368
12403259 226 18053661661709084059
12403260 363 18267575982794578622
12500047 106 18409722967515409981
12633257 1 18337103450237301600
13140716 1 18410011039878067360
13380535 76 18411696560759043950
13583140 156 16950277386745877481
13897977 150 18410854322125456189
15042514 8 17905611356015228634
15196674 1 18410292536514295432
15442244 35 18409727357446564818
15475509 8 16765663684872713134
15536298 74 18342741823374362686
16945 1 18338519608059878190
1741750 31 18343023285096880507
18186145 218 18341337699380359748
18219364 16 18262240998053406817
200 152 18130217276818676047
20510252 161 18198346353895391385
20645477 56 18334016064699742269
21267235 1 18337400447336920882
21279426 13 18340495487281382798
21501502 16 18410008853412932130
21524375 3 18410853265563631239
22182313 1 18338249188751383599
22182937 141 18341059566236150929
2334 1 18266459991335070396
23402539 116 18196926884447690791
23463225 33 18335137652485663414
23558518 356 18188214311433347699
23559900 14 18343866589884657806
238 59 17540775479573439653
25 1 18339923723116105224
2748010 2 18411144657561806278
335352 9 18338516310005140606
350125 39 18265902543140089073
4214541 1 18410011069805960888
474 4 18197498429110543753
5104073 3 18409445916956239368
58807428 26 18334292033243712194
633830 44 18202570557569120660
69090 78 18409726253481720605
7097593 13 17897142655828765610
7364860 26 18269557131060279342
7832392 63 18411419505620003472
9709674 26 18413112783454899998

> <PUBCHEM_SHAPE_MULTIPOLES>
368.41
7.76
2.81
0.8
2.3
0.85
-0.01
-3.7
-0.35
-1.01
-0.01
-0.67
-0.32
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
796.637

> <PUBCHEM_SHAPE_VOLUME>
203.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$