71178176
  -OEChem-04162405163D

 40 40  0     1  0  0  0  0  0999 V2000
    3.8639    0.0221    1.3939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067   -0.4510    0.2919 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1894   -1.9754   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813    0.5238   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697    1.9926    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092    0.0014   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805   -2.4558    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347   -2.8678    0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -2.2387   -1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560    2.8344   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915    2.1274    1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536   -0.1976    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567    0.6138   -1.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455    0.2156    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485    1.0273   -1.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    0.8280   -0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869   -0.3774    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036    0.4962   -1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701    0.1665    0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049    2.4149   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821   -1.9802   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943   -3.5379    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7420   -2.2324    1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691   -2.7391    0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003   -2.6706    1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3799   -3.9298    0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547   -2.0280   -1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2681   -3.2912   -1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -1.6406   -2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8620    2.7856   -1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735    3.8864   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580    2.4848   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    1.6705    2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140    3.1821    2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080    1.6549    2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707   -0.6601    1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    0.7663   -2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426    1.4992   -2.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950    1.1536   -0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6862    0.3678    1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71178176

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
4
2
16
3
7
12
5
11
10
6
14
8
9
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 -0.15
2 0.14
36 0.15
37 0.15
38 0.15
39 0.15
40 0.45
6 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
9

> <PUBCHEM_CONFORMER_ID>
043E17C000000001

> <PUBCHEM_MMFF94_ENERGY>
47.8263

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.423

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17978229357427194797
12138202 97 18131632274847121580
12500047 106 18342736283045853468
12788726 201 18264216987414038207
13296909 8 18339908416227267392
13538477 17 18188211008413209621
13583140 156 17417226837405869386
13681431 1 17262440012191745245
13898156 1 18115035224187962580
14181834 199 17547849660008313021
14617773 55 18115305716964945780
14817 1 14900375459971521971
15076042 46 18335707199108301558
15490181 8 18267028254263315727
15852999 172 18200031724779514924
15906896 17 18410571803645954527
16752209 62 18409448124136951047
16945 1 18339646740606634039
19868273 325 17981054320584443639
20361792 2 17767123481308501519
20510252 161 18340210811556945760
20511035 2 18267590095830740743
20711985 344 18125465212710732999
21524375 3 18268991986262258757
21731228 192 18266743484862215761
22112679 90 17906760307179405453
228727 97 17682981124936103740
23402539 116 18129364012629473709
23419403 2 15335137849815865767
23557571 272 18056489584600251924
23559900 14 18130514020979000430
23598291 2 17967256412187432686
23598294 1 18265629834101699088
2748010 2 18121519959264274687
305870 269 18050569543022911265
34934 24 17619079759713698709
427121 178 17769692765521036033
5706482 22 18339636737907318073
68419 9 18042140893206081396
6992083 37 18040428863528763444
7364860 26 17551228463514531789
81228 2 18197793278266929731
84936 182 17623277282839926497

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.8
3.31
1.47
3.15
0.97
0.08
-2.23
-0.8
-3.83
-0.08
0.43
-0.22
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
647.576

> <PUBCHEM_SHAPE_VOLUME>
192.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$