60189612
  -OEChem-04242408543D

 49 51  0     1  0  0  0  0  0999 V2000
    4.4846    0.7272    0.6121 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7184    2.7036   -1.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0271    0.5912    1.9768 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187    1.9978    0.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966    0.0677   -0.4334 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.2042   -3.3739   -0.2623 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227   -0.4478   -1.1086 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1859    0.8235   -1.1154 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2712   -0.9517   -0.0097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1840   -0.3386   -0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106    2.0073   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7807   -0.4541    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890   -2.2964   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0591    0.3000   -1.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641   -0.8786    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946   -0.1412   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144    0.3986   -1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0194   -0.7799    0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0082   -0.1246    1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3363   -0.0371    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3247   -0.6613   -0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7131   -0.8676   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1699    0.3838    0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1900    0.7529    1.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7482    0.5990    1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571   -1.0058   -2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054    1.1259   -2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643   -0.7326    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158    2.7253   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    1.7228    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4067   -1.4402    0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239   -0.4504   -0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952    0.7185   -2.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263   -1.4062    1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260    3.4538   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803    0.9031   -2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3772   -1.2164    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4045    0.8623    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7801   -0.1205    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7947   -0.8644    0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4151   -0.0191   -1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9527   -1.6343   -1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6894   -1.7169    0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4295   -1.1205   -0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1692    0.2307    1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2495    1.2166   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3749    0.1208    2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3742    1.7883    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0214    1.0365    1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 35  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 13  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 19  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60189612

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
9
5
12
13
19
18
8
11
2
10
20
17
14
4
15
6
3
7
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.33
10 -0.11
11 0.28
12 0.11
13 0.38
14 -0.15
15 -0.15
16 0.03
17 -0.15
18 -0.15
2 -0.68
20 -0.17
21 0.14
24 0.14
25 -0.29
3 -0.65
33 0.15
34 0.15
35 0.4
36 0.15
37 0.15
4 -0.65
49 0.15
5 -0.75
6 -0.56
7 0.11
8 0.31
9 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 6 acceptor
4 5 7 8 9 rings
6 10 14 15 16 17 18 rings
6 20 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
03966BAC00000001

> <PUBCHEM_MMFF94_ENERGY>
44.8509

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.615

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17313379089238538148
10299344 5 11241968179442911937
10670039 82 14476974362611749859
10688039 33 17821444651436671077
11089746 13 17275096245799960712
11646440 116 18333450941187206576
11724838 91 18131631210170057223
11796584 16 14851603275984237697
12236239 1 17704354368233388215
12596602 18 17847063289748929211
12633257 1 18186802525570447315
13073987 5 18272939289341742171
13140716 1 18194116541744024836
13533116 47 18270966738968338307
13540713 4 18047178658406536246
13668630 136 13623527935653140194
13685833 64 15719391737163445704
14251764 18 18335422404058496189
14849402 71 18268993266216085728
14863182 85 18334864900804394022
19377110 9 18131064944428186135
19784866 240 13623527939668558058
21150785 3 13326850037967967073
21267235 1 16298386842594606734
22224240 67 18409724089187683138
22393880 68 10591745580956206581
23559900 14 17895773875294155711
2838139 119 15267333029014496624
300161 21 17988925557414850191
3472631 163 16128653093420860904
34797466 226 15554455111089817353
4093350 32 17131834232062314574
4325135 7 15339113555434747997
4340502 62 18272089413333571231
465052 167 17313098645180020306
5104073 3 18116992187286811889
5758199 1 18272367603361439602
59755656 215 18040714741021370218
59755656 520 17917703625851467799
67856867 119 18200875196986782985

> <PUBCHEM_SHAPE_MULTIPOLES>
490.77
17.29
1.98
1.43
10.32
0.53
0.15
-0.55
7.78
-2.66
-0.31
0.34
-0.37
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1013.794

> <PUBCHEM_SHAPE_VOLUME>
281.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$