69539409
  -OEChem-05102422353D

 36 37  0     0  0  0  0  0  0999 V2000
    4.8394   -0.7435   -0.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1232   -1.1290   -0.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945   -2.7439   -0.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3902    1.8040    0.4412 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9489   -0.6432    0.7790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879    0.2630   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    0.0023   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774    1.5192    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482    2.6731    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6244   -0.3914    0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051   -0.7670   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    0.1466   -1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642   -0.5131   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282    3.6138   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2518    0.7776    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451   -0.5656    2.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   -0.1036   -1.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974   -0.4923   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8471   -1.5678   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5206   -1.1393    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940    3.2385    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739    2.3727    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594   -1.7675   -0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506    0.4530   -2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259    4.0144   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415    4.4579   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    3.0997   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2903    1.0632    0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709    0.0047   -2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692   -1.3375    2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175   -0.8811    2.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273    0.3750    2.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5723   -1.3010    0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188   -2.0814    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748   -0.3528    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7778   -1.8494   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  1  0  0  0  0
  2 36  1  0  0  0  0
  3 19  2  0  0  0  0
  4  8  1  0  0  0  0
  4 15  2  0  0  0  0
  5 10  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 17  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  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>
69539409

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
8
7
11
12
2
3
4
5
6
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 0.17
11 -0.15
12 -0.15
13 0.09
15 0.16
16 0.14
17 -0.15
18 0.39
19 0.63
2 -0.65
20 0.28
23 0.15
24 0.15
28 0.15
29 0.15
3 -0.57
36 0.5
4 -0.62
5 -0.62
8 0.17
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 19 anion
6 4 6 8 11 13 15 rings
6 5 7 10 12 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0425165100000001

> <PUBCHEM_MMFF94_ENERGY>
65.7879

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 18113335314623862261
11578080 2 17678988652039730949
12236239 1 17967818223415409646
12553582 1 18336537296586774923
13009979 54 17752466695062791762
13288520 33 18413109437807056662
13583140 156 17770751586961108306
13911987 19 15358282402393525582
14787075 74 18115587187989957200
16752209 62 18336533959565802311
16945 1 18268718199050427453
17349148 13 17531250526580289634
17862501 102 18187364290672200554
1813 80 18271537467254654149
192875 21 17676778612762256852
19862831 5 17894351089872765223
200 152 17675926482196402918
20600515 1 18201449072883396261
20645477 70 18051405469051586663
20671657 53 18337955696429596957
20691752 17 17894631491108152185
21728266 224 18336538322920350330
22112679 90 18336562541956219181
2297311 6 18201167568184305854
23366157 5 18046349901122207813
23402539 116 18410854335105290798
23557571 272 18202285758224224020
23559900 14 18341886424354552553
23598288 3 17753042800569767905
266924 1 17677885726001891040
57100710 210 18339073788212424798
5902787 121 18340204214962062543
6442390 28 17265276279730174841
7364860 26 17984423202916928537
7471813 234 18260267473260094980
7495541 125 17988921202201818290
77492 1 17967540029856971148
7970288 3 18340203115356587263
81228 2 18198079005324917697

> <PUBCHEM_SHAPE_MULTIPOLES>
384.02
8.63
2.63
1.29
3.58
2.42
0.28
-6.55
-0.5
-2.29
-0.28
1.01
-0.13
-0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
824.425

> <PUBCHEM_SHAPE_VOLUME>
213

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$