72300
  -OEChem-05181803143D

 38 39  0     0  0  0  0  0  0999 V2000
    0.1809   -1.8701   -1.9989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809    1.8703   -1.9989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227   -0.3705   -0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227    0.3705   -0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533   -0.6792    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532    0.6792    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474    0.0219    0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474   -0.0219    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040   -1.4641   -1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040    1.4642   -1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490   -0.2602    1.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490    0.2600    1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0344   -1.7726   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0344    1.7726   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0098   -2.1652   -1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099    2.1653   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8840    0.7482    0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840   -0.7482    0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0613    1.9905    1.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613   -1.9906    1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5113    0.8753    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5113   -0.8754    1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5361   -1.1371    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5175    0.1285    2.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361    1.1369    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5175   -0.1286    2.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9695   -2.3266   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9695    2.3266   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656   -3.0190   -1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656    3.0191   -1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4587    0.4317    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589   -0.4317    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -2.6418   -2.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305    2.6421   -2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7572    2.6646    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5193    2.3553    2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573   -2.6647    0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5193   -2.3555    2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 33  1  0  0  0  0
  2 10  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 18  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72300

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.53
10 0.08
11 0.28
12 0.28
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.29
18 -0.29
19 -0.3
2 -0.53
20 -0.3
21 0.15
22 0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
33 0.45
34 0.45
35 0.15
36 0.15
37 0.15
38 0.15
5 -0.14
6 -0.14
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 19 hydrophobe
1 2 donor
1 20 hydrophobe
6 3 5 7 9 13 15 rings
6 4 6 8 10 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00011A6C00000001

> <PUBCHEM_MMFF94_ENERGY>
51.3295

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 14852754529410148243
11725454 13 15697708225360068121
11961588 58 11959426986961325170
12107183 9 18338797805960692403
12236239 1 18266460003961405518
12403260 363 18059005203064716265
12422481 6 18338797797370757193
12553582 1 17749654226308337010
12714826 92 14635138045294415049
12892183 10 18194402418513412523
13103583 49 17894638032638158985
13533116 47 18117276076336213131
14251758 9 18410573950791712814
14251764 30 16153713085247531442
14294032 229 17988380243087646457
14739800 52 17771900803813495248
15375358 24 15698006257435704912
15527383 91 18040156210240799112
15806764 133 15864343683647575006
15842332 3 18121782999808847606
173720 79 18272372001492437559
17818456 19 18343305833805301120
1813 80 18186523185746513846
19141452 34 18341041956875914530
20645477 70 17533476058052433822
20739085 24 17894640270195040812
21065201 7 17273713141518128270
212916 134 17561645459787488843
21304303 282 16773212047494140215
21403212 168 18199740341608839979
22182313 1 18122624950832464526
22950370 63 17894634742872596874
23175994 123 17095515210447448895
23402539 116 17060048242511720377
23419403 2 17625828166852999502
23557571 272 16198764608154973903
23559900 14 17059516126508442212
23598291 2 18263640834725900358
23622692 88 18410856525280051235
2838139 119 14692566589780111962
495365 180 15984838012132062388
6049 1 15647318805754976183
621550 5 15647052663806237623
7097593 13 18116154552557393842
7615 1 18124593338882034701
77492 1 18122343737848758558
8217 86 8862357839910756513
9862522 239 18341609296475738605
9981440 41 18059584534166044491

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
9.89
2.43
1.74
0
0
0.34
0
-7.38
0
0.85
0
0
-2.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
852.466

> <PUBCHEM_SHAPE_VOLUME>
222.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
