60210723
  -OEChem-04272401223D

 29 31  0     0  0  0  0  0  0999 V2000
   -0.0006    1.7269    1.2022 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    3.0081   -0.6756 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    0.7697    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315   -0.0674    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320   -0.0662    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    1.7858   -1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087   -0.5057    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087   -0.4116   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084   -0.4118   -1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.5050    1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    2.9133    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9628   -1.2886    1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9620   -1.1959   -1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624   -1.1947   -1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9616   -1.2891    1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5396   -1.6332   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5383   -1.6346   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    1.5206   -2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -0.2592    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823   -0.1159   -2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -0.1170   -2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3744   -0.2579    2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    3.8232    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4109   -1.6322    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080   -1.4703   -2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085   -1.4686   -2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092   -1.6330    2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4370   -2.2445   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4350   -2.2469   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  2  0  0  0  0
  2  6  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  2  0  0  0  0
  9 21  1  0  0  0  0
 10 15  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60210723

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.7
10 -0.15
11 0.6
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.06
19 0.15
2 -0.66
20 0.15
21 0.15
22 0.15
23 0.06
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.59
4 -0.14
5 -0.14
6 0.33
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0396BE2300000001

> <PUBCHEM_MMFF94_ENERGY>
50.3551

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17761769971966862037
10618630 7 18412266099419455918
11101153 10 13504755889762413325
11322862 65 17623302575785436901
11578080 2 18410285913127079756
12202030 40 17750800050442014251
12251169 10 15554447400779716479
12326174 3 18122061167671471265
12363563 72 18410002239116122327
12553582 1 18410584980268365538
12707595 3 18334577992245608443
13538477 17 17970640575475148624
13681431 1 18337390564247901300
14181834 199 18054211396195887157
14817 1 13630887821275702261
15906896 17 17901955136265428577
16752209 62 17900813860507515557
16945 1 16081087082189152814
1813 80 18271259273469596366
18186145 218 11097850757525353586
200 152 17676493822012933402
20361792 2 18411982476863956927
20559304 39 17344640455172922299
20645477 70 18122055679436990487
20711985 344 18193553376493560464
21296965 67 18410853265584593855
21524375 3 17114096669226170344
21731516 1 18411143536469892247
22112679 90 18196402288499383992
23402539 116 18335990783515347814
23419403 2 17758349215494766524
23557571 272 18268983207712953248
23559900 14 18044632253959339962
2748010 2 18340185449785904588
576247 118 18411422808133433935
6049 1 17749947912072137951
7364860 26 18053948630096782593
81228 2 18195525891785195465
9981440 41 16551384326728845098

> <PUBCHEM_SHAPE_MULTIPOLES>
339.89
5.22
2.65
1.5
0.01
2.69
0.01
-5.2
0.1
0
-0.07
0
-0.18
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
757.281

> <PUBCHEM_SHAPE_VOLUME>
179.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$