69908947
  -OEChem-04262413053D

 28 30  0     0  0  0  0  0  0999 V2000
   -2.3845   -1.0464   -0.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -3.1888    0.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089    1.2656   -0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239    2.4827    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212    1.3692    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    0.3091   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.6572   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3135   -0.3264   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4559   -2.0186    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395   -1.6041    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478    0.0215   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3321    0.4065    1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181   -0.0350   -1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871    0.7352    1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730    0.2935   -1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574    0.6787    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751    1.3744   -1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5565    3.4037   -0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278    2.6261    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824    0.7666    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2227    1.5434    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4094    1.6854   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -2.3817    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    0.4560    2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772   -0.3328   -2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1422    1.0352    2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729    0.2497   -2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5123    0.9346    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69908947

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.23
10 -0.14
11 0.03
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.1
18 0.1
19 0.1
2 -0.57
20 0.1
21 0.1
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.06
4 -0.2
5 -0.2
6 0.04
7 -0.15
8 -0.03
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 1 6 7 8 9 10 rings
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
3

> <PUBCHEM_CONFORMER_ID>
042AB9D300000001

> <PUBCHEM_MMFF94_ENERGY>
49.9468

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18269549434479332993
10608611 8 18201152269268496576
11543360 7 16199851926144100629
11796584 16 18341060640701272198
12173636 292 18410571743569069093
12236239 1 17458339780038080934
122479 349 18272083915970279644
12346645 44 18338234843565714029
12403814 3 17240479204563016261
12500047 106 18412543210846206102
12532896 13 18411418376086205567
12788726 201 17898583230392804675
13140716 1 17975699712243367043
13544592 145 18271255902489883950
13764800 53 18410299107471451729
13878862 14 17182773278490545733
14123255 52 18338233748196280677
14178342 30 18262507195715453290
15219456 202 17989488562986412502
15309172 13 18188209806191807253
15375358 24 17846210073205274016
16945 1 18337107985638629783
1741750 31 18411418392959872731
1798214 55 18338517426459598117
18186145 218 17989207005883369680
19049666 15 18202571661459942398
200 152 14405185045458688556
20279233 1 17918275372393243662
204376 136 18335138640418000653
20510252 161 18342177803894937699
20524608 308 18342174509365312823
20645477 56 18410859866817614924
20645477 70 16702311122477153524
20671657 1 18052254003711578119
212916 134 18340190913026393048
21524375 3 18268423547424996855
21618674 53 17749118819758521264
22079108 93 18272091583035555457
22112679 90 17676767677580102180
22224240 67 18340217323861685537
22943178 12 18060143188803788566
23402539 116 18341883091444165309
23402655 69 16630524016679024552
23493267 7 18413107268959179770
23500284 214 18342740697850461617
23557571 272 18271532008604493380
23559900 14 18343024372662544846
25 1 18059012765911254773
276578 36 18261673658284414210
3091708 16 9341303979519712683
4028521 119 17988922219703483033
458136 41 18122357782929964483
474229 33 18408045113615247747
495365 180 17489013873894241798
5104073 3 18261384594696773080
6049 1 17916031337764385128
633830 44 17986389993059096317
7364860 26 17909826531492705935
7615 1 17604987190621501796
77492 1 17385717049966504230
7808743 9 18336269019891902236
81228 2 18263638648983341355
84936 182 17911799072516916321
88987 49 18336548304339618974

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
8.01
2.29
1.03
2.32
1.56
-0.01
-4.78
-0.18
-2.97
-0.37
0.95
-0.18
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
687.805

> <PUBCHEM_SHAPE_VOLUME>
173

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$