20333607
  -OEChem-05072412573D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.0093    0.3288    2.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502   -1.6640   -1.6410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127    0.6368   -0.3670 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1970    0.0036    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242    2.1463    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884   -1.2869   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181   -0.0462    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    0.6480   -1.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237    2.9664   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -2.4000   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682   -1.7829    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013   -0.1589    1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409   -0.5517   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231    4.3905   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4469   -1.1701   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0074   -0.7773    1.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301   -1.2827    0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999    0.7531    0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565   -0.1659    1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646    2.6414   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825    2.2353    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474   -1.0996   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361    1.1682   -2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941   -0.3562   -2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649    1.1612   -2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2919    2.5111   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365    3.0228   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9236   -2.2315   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786   -3.3623   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122   -2.5133    0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434   -1.0104    0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -2.6726   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927   -2.0361    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917   -0.4933   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4532    4.3983    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157    4.9005   -0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1434    4.9639   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3182   -0.8721    2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7683   -1.7635    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364    0.1599    3.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337   -1.5018   -2.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 40  1  0  0  0  0
  2 15  1  0  0  0  0
  2 41  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20333607

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
12 0.08
13 -0.15
15 0.08
16 -0.15
17 -0.15
2 -0.53
3 0.14
34 0.15
38 0.15
39 0.15
40 0.45
41 0.45
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0136442700000001

> <PUBCHEM_MMFF94_ENERGY>
52.2415

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.997

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17702358741712788728
11725454 13 16454549598724897141
12326174 3 17981631538445804116
12423570 1 12701057187479563776
12532896 13 17470166955866472060
12553582 1 18338529589896729286
12788726 201 18119521042460778160
13134695 92 18335696203944278509
14817 1 15984283836633432785
15906896 17 17902801760092079128
16945 1 18121786298470292053
1813 80 18200050494076982838
19765921 60 17122289632981242617
20361792 2 18340217348629305398
20511035 2 17182530315956888214
20524608 308 17906455424699529372
20602899 9 16979269081581660150
20671657 53 18341607157054563191
20711985 344 18118672232448164778
21041028 32 18262253135203581041
21524375 3 17048810404589295597
22112679 90 18056227771761938612
23419403 2 13566285208353158129
23526113 38 17677324042963581901
23598291 2 17986133974279234621
23728640 28 17542782010921727202
298252 57 13695582230892602602
6138700 20 15527993851264426614
6992083 37 18200607916591759433
81228 2 18116430328402984324

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
4.46
3.65
1.63
3.15
5.26
0.24
-4.33
-0.16
-1.37
-0.4
-0.77
-0.36
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
680.369

> <PUBCHEM_SHAPE_VOLUME>
199.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$