621893
  -OEChem-05062417273D

 33 35  0     0  0  0  0  0  0999 V2000
   -0.0662   -0.0366    1.2860 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117   -1.0970   -0.6018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132   -0.0370    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    1.3748    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288   -1.4278    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334   -0.7608   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1778    2.1624   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550    0.6882    1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252    1.6532    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738   -2.6908    1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1956   -0.7593   -1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536    3.2388   -0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171    0.6898    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010    2.7297    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2373   -0.0340   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    3.5225   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788   -3.7009    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846   -2.1048   -1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003   -3.4105   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575   -1.3322   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380    1.9920   -0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6055    1.2601    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396    1.0497    1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088   -2.9124    1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3671   -1.3205   -2.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594    3.8566   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8284    1.2549    0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221    2.9509    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2199   -0.0322   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6913    4.3607   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660   -4.7124    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -1.8261   -2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571   -4.1819   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  1  0  0  0  0
  2 18  2  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8 13  2  0  0  0  0
  8 22  1  0  0  0  0
  9 14  2  0  0  0  0
  9 23  1  0  0  0  0
 10 17  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  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 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
621893

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.04
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.16
19 -0.15
2 -0.62
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.01
30 0.15
31 0.15
32 0.15
33 0.15
4 0.01
5 0.32
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
6 2 5 10 17 18 19 rings
6 3 6 8 11 13 15 rings
6 4 7 9 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00097D4500000001

> <PUBCHEM_MMFF94_ENERGY>
63.1524

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12054548 360 17978230452670410760
121448 382 17697875126715588177
12553582 1 18050852117780586899
12643181 29 18122074358861957212
12788726 201 17253157428129428723
133893 2 18413394224298192827
13681431 1 18339078190042141619
13931106 250 17187555045203943282
14004458 79 17547294406393777654
15490181 8 18122348135921656344
15502722 9 18411421747656346019
15906896 17 17397258812232785418
1813 80 17983306932384688503
18785283 64 18262536878028324569
20361792 2 18124871262095182923
20567600 347 18126278881538482903
20600515 1 17413879721234722157
20645476 183 17832413572697796924
21285901 2 17049077062376669821
21304303 282 16902664375634613909
21421566 26 17696484983246257486
21524375 3 17828191422324871137
2255824 54 18412262826696476847
22907989 373 17111579341453977965
23419403 2 17099420594477460574
23557571 272 17549246044255705138
23566358 27 18339934796196272915
23598291 2 18129388116091407537
25222932 49 14587769718908583212
298252 57 17902219341062714992
3060560 45 18264757925792027428
3091708 16 9112470342006376616
352729 6 18050289468115556888
4409770 3 17041476116628711703
474 4 18337667624267016665
6138700 20 18412547596672414598
6992083 37 17626118442597546601
7164475 11 17399522225559638510
7364860 26 18343300362153660987
81228 2 17691401915089032171
90316 7 17692534407913416891

> <PUBCHEM_SHAPE_MULTIPOLES>
389.88
5.47
4.93
1.29
6.77
1.36
0
-1.51
-0.85
-6.44
-0.85
0.13
0.15
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
828.326

> <PUBCHEM_SHAPE_VOLUME>
216.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$