70296768
  -OEChem-04192422323D

 43 45  0     1  0  0  0  0  0999 V2000
   -0.7725   -1.9358    1.6430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564   -0.4396    0.0662 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343    1.3785   -0.3752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -1.6109   -1.9773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127   -2.6250    0.6335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9488   -0.4546   -1.4814 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3816   -0.8816   -0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585    0.0612   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470    0.3384   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086    0.6385    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946   -2.1980   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806    1.6666   -0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5368    1.7404    0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482   -0.2567    0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -1.7936    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9587   -2.6801   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570    0.5259    1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156    2.3998    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8833    0.4765    1.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643    2.3270   -2.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    3.1602    0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170    1.8047    1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -1.6419    1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211    0.1397   -2.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0401   -2.9992   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8181   -2.0945    0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456   -3.7468   -0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -1.9983   -2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102   -1.3034   -2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287   -0.0521    1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3458    0.0345    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734    1.5103    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844    3.4356    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015    0.0243    2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749    2.3577   -2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046    1.8191   -2.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092    3.3668   -2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    3.3563    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321    3.8039    0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498    3.4472   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892    2.3755    2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706   -2.4021    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324   -3.6050    0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  2  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 23  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 19  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 22  2  0  0  0  0
 18 33  1  0  0  0  0
 19 22  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70296768

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 -0.33
11 -0.15
12 -0.14
13 0.05
14 0.09
15 -0.18
16 -0.15
17 0.18
18 -0.15
19 -0.15
2 0.33
20 0.14
21 0.18
22 -0.15
23 0.54
25 0.15
26 0.15
27 0.15
28 0.36
29 0.36
3 -0.57
33 0.15
34 0.15
4 -0.99
41 0.15
42 0.37
43 0.37
5 -0.8
6 0.55
7 -0.09
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 4 cation
1 4 donor
1 5 donor
3 2 3 8 cation
5 2 3 8 10 13 rings
6 2 7 8 11 15 16 rings
6 9 12 14 18 19 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0430A4C000000001

> <PUBCHEM_MMFF94_ENERGY>
69.0779

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.713

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18262525895775881706
10764073 3 9652517632173950469
10863032 1 18271529701943382867
1100329 8 14659919486785390611
11640471 11 16772666603247252193
12077114 3 17968367944859263172
12403259 226 17973173837675983339
12633257 1 18333455330712231720
128993 33 18130237059016359848
13004483 165 18339919450146775203
13140716 1 18411979195889114768
14142880 1 18271804687435772073
14223421 5 18337396031799037930
16945 1 18339099124134767823
18219364 16 18338510850701235188
18927931 339 11242791649539200704
18981168 100 18202841063119871970
19049666 15 17755020791669820101
21041028 32 16390715810581392803
21475661 188 17478625511804874609
21731228 192 18411704265956603881
21731516 1 13118297957211921381
23175994 123 17693387637516216214
23419403 2 14570084082764662575
238 59 17976227211273022453
2748010 2 17898577462367283469
350125 39 18268432506805897432
3524813 1 17754465559973161197
474 4 18199744756650584217
598444 67 17826242791483402317
6287921 2 18118143573767485532
7097593 13 18261954055372332146
81228 2 18041294248083922819

> <PUBCHEM_SHAPE_MULTIPOLES>
447.54
6.2
3.42
1.61
3.55
0.16
-0.26
2.62
2.45
0.28
-0.06
-1.29
-0.02
0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
984.117

> <PUBCHEM_SHAPE_VOLUME>
241.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$