5032206
  -OEChem-04192421433D

 72 76  0     0  0  0  0  0  0999 V2000
    2.2890   -0.0615    0.3136 S   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2032   -2.2290    0.2768 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8123    2.7241   -0.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    2.4228    0.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9090    1.4095    1.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    0.4101    0.0234 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371   -1.8642    0.4701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3803    0.2988   -0.7656 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2411    0.2047   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9617    1.0058    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7614    0.5642   -1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4770    0.8485    0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2768    0.4057   -1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9929    1.2036   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0834   -2.7395    0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099   -3.8740    1.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485   -3.2602   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469   -4.8743    0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915   -4.2635   -1.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621   -5.4003   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379   -0.6265    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    1.6701   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7609    1.5605   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327    2.5999   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642    2.5534    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315    2.7167    1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290    2.3461   -1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203    2.6728    1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177    2.3022   -1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134    2.4656    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3768    1.6063   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6414    1.0988    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6113   -0.3465   -0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2217   -1.1188   -1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2140   -0.2107    0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4349   -1.7552   -1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4272   -0.8469    1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0377   -1.6192    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4586   -0.8572    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6243    0.6757    2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7276    2.0742    0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5100    1.5952   -1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2822   -0.0756   -2.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9629    1.4858    1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7514   -0.1868    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6227    0.7326   -2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5387   -0.6553   -1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0708    1.0141   -0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8473    2.2759   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2752   -2.2706    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9979   -3.4683    2.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163   -4.4123    1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -3.7575   -0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498   -2.4498   -1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408   -5.7120    1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4147   -4.3976    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027   -3.7508   -1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158   -4.6750   -2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5853   -6.0644   -0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703   -6.0018   -0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250    3.5930   -0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734    2.8796    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1213    2.2234   -2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788    2.8005    2.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001    2.1657   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6465    2.2029   -1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7968    0.7222   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0070    0.1489   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7628   -1.2329   -2.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8025    0.3689    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9107   -2.3563   -1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8980   -0.7421    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 23  1  0  0  0  0
  2 38  1  0  0  0  0
  3 22  2  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  2  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  2  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 68  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 39  1  0  0  0  0
 10 12  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 14  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 14  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 19  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 20  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 20  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  3  0  0  0
 24 25  1  0  0  0  0
 24 61  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 62  1  0  0  0  0
 27 29  2  0  0  0  0
 27 63  1  0  0  0  0
 28 30  2  0  0  0  0
 28 64  1  0  0  0  0
 29 30  1  0  0  0  0
 29 65  1  0  0  0  0
 31 32  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 69  1  0  0  0  0
 35 37  2  0  0  0  0
 35 70  1  0  0  0  0
 36 38  2  0  0  0  0
 36 71  1  0  0  0  0
 37 38  1  0  0  0  0
 37 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5032206

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.24
15 0.25
2 -0.19
21 0.65
22 0.62
23 0.12
24 -0.18
25 0.03
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 0.08
31 0.34
32 0.57
33 0.12
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 0.19
4 -0.36
5 -0.57
6 -0.42
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
68 0.37
69 0.15
7 -0.7
70 0.15
71 0.15
72 0.15
8 -0.55
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 donor
5 1 6 21 22 23 rings
6 15 16 17 18 19 20 rings
6 25 26 27 28 29 30 rings
6 33 34 35 36 37 38 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
004CC90E00000001

> <PUBCHEM_MMFF94_ENERGY>
93.9488

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.685

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18412257363635025684
10533779 47 14979693073701715180
11497681 19 18338518530107639156
117089 54 18268993073190256215
12013929 94 18411421734471296361
1361 4 18337953381547550537
13692114 37 18410288147421664274
14118638 360 18411983520704215537
15150948 74 18334573563933736559
15347591 1 18194119612139732861
15399244 38 18410851080080184991
15475509 35 18201147819830389673
15776043 110 18202562891584805463
16067689 302 18409730639160788143
18365409 1 18339927134317275078
19841028 212 18264487296013895395
20105231 36 17918000460374871476
2026 5 18408038494854379763
20775438 99 18115878399721053162
21197605 99 18410853223120620474
23569917 315 18267867182627702594
23576562 1 13912899704144404349
2838139 119 9151163252022185801
4173938 188 18202277043904360376
4461854 278 17489590095111947175
45266715 3 17894629245008711419
50009960 94 17753034021614644642
54039377 194 18343022211946497997
58902169 19 11458427959302765233

> <PUBCHEM_SHAPE_MULTIPOLES>
746.05
33.92
5.75
1.34
78.31
8.67
-0.05
13.86
-3.32
-7.47
0.55
-0.22
0.27
-1.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
1584.802

> <PUBCHEM_SHAPE_VOLUME>
418.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$