11960529
  -OEChem-04262417493D

 34 36  0     1  0  0  0  0  0999 V2000
   -3.7779    2.1687    0.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735    1.2194    0.5728 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714   -1.6730    0.0918 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612    0.5011    0.3034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437    2.5873    0.3468 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954   -0.2162    0.5084 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4478   -0.6813   -0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481    0.4636   -1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1306    1.6933   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0816   -0.4282    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289   -0.9155    1.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856   -1.5405   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0167   -0.1744    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315    0.3110   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997   -2.4699   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3657   -0.6040   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023   -1.9693   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6156    1.7281    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1107   -1.6242   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4979   -0.8110   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494    0.5409   -2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915    0.3139   -2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769    2.3849   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    2.2373   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785    1.3011    1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646   -0.5389    2.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652   -1.9980    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943   -0.7615    2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0913   -2.5397    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5928   -3.5291   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968   -0.2682   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245   -2.6571   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796    2.2830    0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    3.5840    0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 10  2  0  0  0  0
  4 13  1  0  0  0  0
  5 18  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11960529

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
16
28
10
30
8
25
14
11
29
24
5
3
7
23
20
12
9
17
2
26
18
27
13
19
15
1
21
6
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.01
12 -0.15
13 0.23
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 0.54
2 -0.9
25 0.36
29 0.27
3 0.03
30 0.15
31 0.15
32 0.15
33 0.37
34 0.37
4 -0.57
5 -0.8
6 0.45
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
7

> <PUBCHEM_CONFORMER_ID>
00B680D100000004

> <PUBCHEM_MMFF94_ENERGY>
34.5074

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.78

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18410575101985814877
10608611 8 18271804652875157896
10967382 1 18051972524349748787
11578080 2 17607767808036360484
11640471 11 17895205436340673828
12173636 292 18411978066143274455
12186901 62 18271540748509500159
12491281 212 18261117369603742314
12553582 1 18052533563080497647
13296908 3 17131835390927543214
13538477 17 18334851706200142858
13583140 156 16951407616248617465
14787075 74 17174629667512595043
14790565 3 18341342106861272561
15442244 35 18335976468167706778
15669948 3 18411415154633847671
16752209 62 18341324552659708807
16945 1 18412820309130156651
18186145 218 17775292642249005250
19422 9 18113896061285232730
19868273 293 18341616992524084078
20510252 161 18271246118243069163
20671657 1 18193559960910592282
21486144 27 16199867405127010066
21501502 16 18335415764107556858
21524375 3 18191305966521515185
2255824 54 17531240661119869882
23557571 272 18130504236294582768
23559900 14 18130506336902783966
23598291 2 18041555850157439842
2748010 2 17837477923577132003
312423 11 18113337518047410874
352729 6 18268706126287436803
474 4 17241616207034178612
6049 1 17632016450317366882
7097593 13 17898553303145069522
74978 22 18411138022116694248
7615 1 18041547105382284274
77492 1 17967527982500196602
7832392 63 18335424560506657756
81228 2 18340485685490773451
9981440 41 17539414641167316776

> <PUBCHEM_SHAPE_MULTIPOLES>
344.64
6.99
2.51
1.09
1.25
0.64
0.05
1.25
-0.9
-2.22
0
1.35
-0.1
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
754.851

> <PUBCHEM_SHAPE_VOLUME>
187.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$