6445555
 OpenBabel05082101313D

 35 36  0  0  0  0  0  0  0  0999 V2000
    1.8837   -2.1010    0.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5994   -2.0712   -1.6196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    0.9575   -0.7704 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771   -0.2916   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041    0.9194   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4836   -0.3074    0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287    2.1149    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5043    0.1720    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1126    0.8880    0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351    2.0992    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696    0.2295    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1207    1.1373   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634   -0.8486    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449   -1.5553   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792    0.8968   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4964    1.0819   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6391   -0.9041    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515    0.8709    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2555    0.0612   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -3.3496    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0220   -1.2449    0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097    3.0639   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1298    0.8758    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9250    3.0299    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138   -0.3035    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713    1.9593   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002   -1.6106    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371    1.4001   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9776    1.8355   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2304   -1.6988    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    0.7242    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3267    0.0186   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451   -3.2317   -0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -3.6572    1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -4.1137    0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6445555

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
5
9
4
6
7
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.43
10 -0.15
11 -0.18
12 -0.15
13 -0.15
14 0.63
15 -0.14
16 -0.15
17 -0.15
18 0.38
19 -0.15
2 -0.57
20 0.28
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.63
30 0.15
31 0.06
32 0.15
4 0.09
5 0.18
6 -0.15
7 -0.15
8 0.03
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 4 5 6 7 9 10 rings
6 8 12 13 16 17 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
006259F300000005

>  <PUBCHEM_MMFF94_ENERGY>
62.1186

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10835480 77 18409440380749357429
11370993 70 18408322211176434083
114674 6 18262807254826217346
11719270 70 18410004425771259018
12107183 9 17622452636550184321
12236239 1 17418374692684446621
12596602 18 17561369504360666467
13073987 5 18341899554961204609
13167823 11 18272088275868188687
13402501 40 18333731333768588649
13533116 47 18059575759267912899
13583140 156 18272364309090128493
13836976 161 18409733988965825268
146900 427 17775004630295381081
15375358 24 18187366540696876737
15961568 22 17240770643685136508
17844677 252 18409454665831494357
20028762 73 18272930480211597302
20157964 124 18411696565760886685
20511986 3 17917131863183934053
20567600 347 17458061547287361250
20645477 70 18343303630544652231
21033650 10 15937821687805498453
21197605 99 18195532716694470203
21304304 249 18187921747515853794
21315763 129 18259981574330159197
21623969 137 18409738391249372427
21673915 165 18339643463889842279
22224240 67 18342166813416661456
23557571 272 16950557732050860933
23559900 14 18335415803263851265
239999 70 18342462512971778062
33824 294 18409729547700563610
3421961 26 18265894662080939634
4073 2 17895198843518388819
4214541 1 18260829285390236045
42630746 31 18413108359638201622
4340502 62 18413107285759169090
465052 167 18187078447877163520
5104073 3 18335707088119485193
5283173 99 18187920626313403733
542803 24 16056884645614222297
59755656 215 18410295796378597182
9709674 26 18334584542212906451
9995097 60 18333727992795969157

>  <PUBCHEM_SHAPE_MULTIPOLES>
394.87
14.29
2.52
0.93
15.63
1.94
-0.13
-3.08
1.23
-2.83
-0.02
-0.06
0.19
1.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
839.247

>  <PUBCHEM_SHAPE_VOLUME>
219.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
