70374453
  -OEChem-04242420303D

 32 32  0     0  0  0  0  0  0999 V2000
    5.8706    1.0123    0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0167   -1.9885   -0.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3432    0.6342    0.7735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0081    2.1552   -0.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760   -0.4140   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243   -1.2825    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2365    0.9340   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935    0.5445    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935   -0.9205   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331   -0.8033    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452    1.4133   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033   -0.1548   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540   -0.7817   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794   -0.1323   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9751    0.1963   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714   -1.5004   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2153    1.0185    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8941    0.0697    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387   -2.3358    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560    1.6425   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5013   -1.9972   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -1.5320    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    2.4632   -0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581    0.9176    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797    1.2369    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9019   -2.0192    0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3153   -2.1084   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8932   -1.4496   -0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8448    0.6129    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9722   -0.7109   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7628   -0.3451    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9760    1.3762    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 32  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  2  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  3  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  3  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70374453

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
53
8
34
4
37
25
55
5
29
18
11
43
46
3
44
12
54
30
16
6
33
26
38
2
41
57
23
13
35
20
56
36
45
17
50
22
15
19
27
52
21
24
48
31
51
42
14
7
9
49
28
40
10
32
39

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 -0.15
11 -0.15
12 -0.14
13 0.54
14 -0.12
15 -0.14
16 0.14
17 0.71
18 0.28
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.65
32 0.5
4 -0.57
5 0.03
6 -0.15
7 -0.15
8 0.08
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 17 anion
6 5 6 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0431D43500000001

> <PUBCHEM_MMFF94_ENERGY>
57.3855

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18259705601438111032
11089746 13 18060412538871603116
117890 112 18342738502905752424
12091667 2 18342175591918455007
12107183 9 17760362197877918283
12236239 1 18413106178132496786
13073987 5 18335420158128386027
13167372 99 18410011005560903600
13533116 47 17346319233330057262
13668630 136 7925913690095356688
13740256 8 8718820994644635655
13785724 45 17762334722045097042
1420 363 10809344433972140872
14251764 18 18334294283743121767
14341114 176 18335143050805925845
14350574 20 9943804491230510994
14729087 3 18130782365602617632
15048467 5 18413670209974526144
15188451 53 15936986248832815987
15196674 1 18410573985388860543
15501527 16 18412265025988393977
15778101 99 18342461418176909065
17834076 25 18202282511286821106
20281389 69 18408602569683330064
20621476 66 18343026554100132505
20645477 56 18411135840289151719
20645477 70 18272374131643703758
21150785 3 15626216936040879165
212847 35 18343863307864901680
23402539 116 18272365390857098957
23402655 69 18412823607865305318
23536379 177 18409446981701926714
23559900 14 17846492655908884106
2916195 48 18342452681485448472
29717793 49 17489595545884166396
300161 21 18201715159034236350
351380 3 10881404248592667521
3545911 37 18412265042925650542
4073 2 17968382346385942482
4214541 1 18410292532024162391
42788 4 18411136948127041342
4325135 7 18272930553446821071
465052 167 11169913870960020176
5104073 3 18334855043221122363
542803 24 18343299271058024375
54446538 1 18408884078993165045
59755656 215 18343026554252970654
59755656 520 17530962513988621747
77779 3 18409167731476213575
8272917 22 18411983520947542590

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
16.86
1.64
0.66
0.32
0.09
-0.01
4.78
-2.26
1.23
0.12
0.06
0.01
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
717.957

> <PUBCHEM_SHAPE_VOLUME>
198.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$