24116
 OpenBabel05082101303D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.3820   -0.2811    1.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653   -2.0759   -0.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    1.8024    0.3978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338   -0.4538    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374    0.9232    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -1.3048   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2212    1.4492    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0979   -0.7787   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952   -1.0344    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3015    0.5983   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901   -0.2999    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173    0.7985   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132    0.6570   -1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763   -2.3808   -0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3946    2.5202    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9394   -1.4412   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3013    1.0076   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073   -0.1278    1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -1.2776    0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    1.4749    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474    2.7969    0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508    1.7734    0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487    1.4980   -2.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765   -0.2922   -1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24116

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
17
5
23
3
24
11
9
22
28
7
27
16
6
31
18
12
2
34
35
10
4
21
20
13
30
32
14
25
15
26
29
33
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 -0.15
11 0.42
12 -0.29
13 -0.3
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.57
20 0.4
21 0.4
22 0.15
23 0.15
24 0.15
3 -0.9
4 0.09
5 0.1
6 -0.15
7 -0.15
8 -0.15
9 0.63

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 2 acceptor
1 3 cation
1 3 donor
6 4 5 6 7 8 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00005E3400000011

>  <PUBCHEM_MMFF94_ENERGY>
52.2561

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18271820058923141212
11132069 177 18410845564544747480
11206711 2 18339913900868745509
12491281 212 18341342089021526929
12897270 3 18342457036603294386
12932764 1 17561071506344197747
13380535 21 18271254811304485179
15775835 57 18040722493352716244
16945 1 18342730836789912811
18186145 218 17917438643912702320
20645476 183 17968946412877652110
21501502 16 18198622138183106195
22802520 49 17988377961563304286
23402539 116 18272925060067494236
23463225 33 18335692798288485186
23552423 10 18192147097074886339
23557571 272 17915179246486402178
2748010 2 17907847758644600323
369184 2 16443061673425226099
537710 114 18408886239440953029
57177213 63 18335704905548234202
7364860 26 18126563423285652310

>  <PUBCHEM_SHAPE_MULTIPOLES>
250.81
5.49
1.72
0.93
0.94
0.12
0.15
-0.93
1.06
-0.3
0.04
0.74
-0.07
-0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
519.476

>  <PUBCHEM_SHAPE_VOLUME>
142.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
