3264784
  -OEChem-04182418553D

 37 39  0     0  0  0  0  0  0999 V2000
    0.0636    1.1726   -2.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468   -2.4474   -0.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9859    0.3666   -1.4952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045    0.3944    1.0678 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790   -1.3169   -0.0674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620    0.0150   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811    0.7017    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518    1.0093    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508    0.0564    0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578    0.7631   -1.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234    0.0119    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1134   -0.3559   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986    0.3561   -2.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8941   -0.2685    2.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166    2.3285    0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    0.3348    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8435   -0.6779    0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2345   -0.6331    1.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580    2.6512    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319    1.6544    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279   -2.4260   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624   -3.6902   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6295   -0.4006   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597   -0.6515   -3.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772    0.6383   -3.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4228    1.0758   -2.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666    3.1137    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4254   -0.2412    3.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4795   -0.3737    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8883   -0.9621    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -0.8831    2.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3441    3.6787    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883   -1.4982   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760    1.9074    0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585   -3.8972    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559   -4.5306   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145   -3.5782   -1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 21  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  5 33  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 14  2  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3264784

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
7
13
12
8
10
6
4
5
11
9
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.63
11 0.12
12 -0.15
13 0.3
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.57
22 0.06
23 0.15
27 0.15
28 0.15
29 0.15
3 -0.48
30 0.15
31 0.15
32 0.15
33 0.37
34 0.15
4 -0.63
5 -0.55
6 0.12
7 0.36
8 0.09
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 5 donor
6 3 4 6 7 9 10 rings
6 6 9 12 14 17 18 rings
6 8 11 15 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0031D11000000001

> <PUBCHEM_MMFF94_ENERGY>
74.7683

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.551

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18125447659559059546
11370993 70 18268149932006492139
114674 6 18260836968570115402
11582403 64 16238633956008297420
12107183 9 17768828476419758457
12236239 1 17346600824080824896
12553582 1 18127974105589468318
12596602 18 17346034584087262587
12892183 10 18342189885880736001
13533116 47 18341623620334030923
13544592 145 18041279872754484635
13583140 156 18059012903930535281
14252887 29 18186806902057869073
14289901 80 18343300396671921561
14386348 63 17749389282296504491
14787075 74 16118201350640692876
15375462 189 17703788132577166728
15635459 17 18259983760346959954
17138139 8 17198511000371124823
1813 80 17773328837721194438
18915476 22 18337657676837786261
20600515 1 16660645219072956829
20645477 70 18337096917365275322
20693207 138 18041565745355959999
21133665 82 14093319137544519470
21285901 2 17749105595696681023
21421861 104 17844551949171703035
21427221 339 17489038045426747955
21756936 100 17412190133274054464
22112679 90 16917053456752860944
22182313 1 17894620448994484943
23419403 2 18261109625856907111
23557571 272 17458338624270190860
23559900 14 17023169488823822210
23598288 3 17346035546154772641
31174 14 18410859832695168866
4340502 62 18199759209758880267
458136 41 18339083812734730084
474 4 17629188601090659136
59755656 520 18057321902392057936
6049 1 18041278777073710924
621550 34 18261951946242774052
633830 44 17844818185895136500
7097593 13 17988369169564704875
77492 1 17346310535688667884
81228 2 17095522838520876365
8272917 22 18272377472568499441
84936 31 18337117863920693701

> <PUBCHEM_SHAPE_MULTIPOLES>
426.07
8.61
2.76
1.91
3.45
2.46
-1.01
1.28
2.8
-5.17
0.02
2.63
-0.39
1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
930.454

> <PUBCHEM_SHAPE_VOLUME>
229.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$