70543983
  -OEChem-05072417353D

 45 46  0     1  0  0  0  0  0999 V2000
   -0.9583    0.6353   -2.7907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -1.6566   -0.4081 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322    3.4011    1.6174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5613    2.5740   -1.7230 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    0.1102   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -0.8284   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8723   -0.4117    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322   -0.3512   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0428    0.6374   -0.3393 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7150    1.5674    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545   -2.1807   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216    0.0999    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4800   -0.9699    1.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604   -0.7921   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9768    1.9700    1.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275   -2.5396   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651    1.2523   -1.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453    0.0991    1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940   -0.4022   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7415   -0.4037    2.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901   -0.9050   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7138   -0.9058    1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833    0.6701    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095    1.4686    0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678    1.8392   -0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286    2.2028   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197   -2.9482   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4842   -0.5621    1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673   -0.7058    2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5679   -2.0615    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3588   -0.3733   -1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752   -0.4012   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381   -1.8774   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195    1.4281    1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0996    1.7243    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   -3.5812   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960    0.4847    2.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1479   -0.4316   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    3.6252    2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646    3.6463    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153   -0.4051    3.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2460   -1.2994   -0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460    3.0730   -0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864    3.0956   -2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6447   -1.2983    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  8  2  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 17  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  2  0  0  0  0
 11 27  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70543983

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.14
11 -0.15
12 -0.14
15 0.27
16 0.16
17 0.57
18 -0.15
19 -0.15
2 -0.62
20 -0.15
21 -0.15
22 -0.15
27 0.15
3 -0.99
36 0.15
37 0.15
38 0.15
39 0.36
4 -0.8
40 0.36
41 0.15
42 0.15
43 0.37
44 0.37
45 0.15
5 -0.14
6 -0.14
7 0.14
8 0.17
9 0.35

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
3 7 13 14 hydrophobe
6 12 18 19 20 21 22 rings
6 2 5 6 8 11 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
8

> <PUBCHEM_CONFORMER_ID>
04346A6F00000002

> <PUBCHEM_MMFF94_ENERGY>
61.1656

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.595

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18123479542357257448
10366900 7 18260553320144221587
11582403 64 16238914305698223813
11796584 16 15068621621569163427
12236239 1 17203890760504753763
12363563 72 17313116262798408035
12633257 1 18342179976832255291
12788726 201 15574980742311629557
13140716 1 18267861872934808050
13583140 156 17387386031471496392
14341114 328 17489035967242897203
14787075 74 18335431161998115530
14955137 171 17275114920412540432
15209289 33 18131074835305313066
15527383 91 18337966627300570593
16752209 62 16226030181557571097
16945 1 18337684052279728847
17357779 13 18040712559103741391
18219364 16 18340751685737233088
18222031 100 17822290257909485475
18785283 64 18268145542972116480
20028762 73 17988359390115200311
20600515 1 16950863448097212039
22182313 1 18189312685053221452
23402539 116 17385442098881813343
23557571 272 17676201339092617655
23559900 14 16732696160143012262
2748010 2 18190436368651379388
31174 14 18411978078717095520
3286 77 18411985775345943409
474 4 17916296311344973496
7097593 13 17914916252706779595
81228 2 17459192872407733261

> <PUBCHEM_SHAPE_MULTIPOLES>
431.94
8.5
2.51
1.92
0.9
1.4
0.29
-3.16
-2.92
-1.73
-0.24
0.9
0.94
1.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
910.16

> <PUBCHEM_SHAPE_VOLUME>
241.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$