70182802
  -OEChem-05122401433D

 36 38  0     0  0  0  0  0  0999 V2000
   -4.9529   -0.0755   -0.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4507   -2.4115   -0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5724    0.1316   -0.0482 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5501    1.3917    0.0363 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072    2.5378    0.0664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432    1.2604   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713    0.0880   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474    1.2029   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431   -1.1301   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928   -0.0280   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8393   -1.1955   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386    1.3538    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    2.4580    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303    0.3829   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7594    0.5813    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729   -0.8156   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7312   -0.4188    0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445   -1.8158   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4738   -1.6173   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6465    1.1704   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7566   -3.0506    1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755    2.1505    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692   -2.0549   -0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3463    3.4163    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108    2.3227    0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9723    1.5104    1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500   -0.9963   -1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6884   -0.2642    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0485   -2.7452   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2312   -2.3951   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4542    1.7005    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4335    1.7876   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7176    0.9436   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2459   -4.0038    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394   -2.4346    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407   -3.2488    1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  2  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 25  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70182802

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.08
11 0.08
12 0.72
13 0.16
14 0.1
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.28
21 0.28
22 0.15
23 0.15
24 0.15
25 0.4
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
4 -0.6
5 -0.62
7 0.31
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
4

> <PUBCHEM_CONFORMER_ID>
042EE79200000001

> <PUBCHEM_MMFF94_ENERGY>
90.8973

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.632

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18129645471386365850
10835480 77 18340195375698496804
11405975 8 18340772632224313561
11796584 16 18260824899727233282
12236239 1 17676488328480476636
12555020 224 18410002244212469119
13140716 1 18340210807842604017
13402501 40 18342457010976305382
13862211 1 18412542107208286237
13911852 28 17687471574192285435
13911882 115 18060424591198825494
14386348 63 18342738503285476158
14790565 3 17619633480031087113
14866123 147 17910964534538157241
15042514 8 18336270119740399577
15099037 51 18410009923429481709
15196674 1 18410855503336343110
15352361 1 18411699902591720798
17492 89 18121500412852767019
1813 80 17748828510071194956
19141452 34 18272087205946695231
200 152 17775279452330722509
20374829 77 18408601461518106818
20403669 9 18342460296815957150
21267235 1 18410581664552989385
21279426 13 18196370308505240285
22122407 14 15913610596380648746
221490 88 18264492964864213128
2215653 11 18271802397896002013
23402539 116 18201430368485321805
23557571 272 18200879461662402772
23559900 14 18340481253148301544
26918003 58 18272367568542674336
3004659 81 18260269633997604292
335352 9 18410855452292874493
3421961 26 18268992175256754720
4073 2 18261677060336629154
4214541 1 18340486669122900744
4325135 7 18261114072155783004
5104073 3 18341333400049492936
559249 180 18189893123849214400
59755656 215 18337108951900841574
67856867 119 18189056550847826348
9709674 26 18264210381939096346

> <PUBCHEM_SHAPE_MULTIPOLES>
405.49
12.81
2.73
0.74
6.55
0.8
-0.04
4.77
-0.76
-1.99
-0.33
0.19
0.22
0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
886.187

> <PUBCHEM_SHAPE_VOLUME>
218.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$