341
  -OEChem-05052419203D

 33 34  0     0  0  0  0  0  0999 V2000
   -0.1382   -0.3337    0.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063   -2.6898   -0.3779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0411   -2.7896   -0.8017 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345   -1.5677    1.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098    1.9333   -1.3528 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819    0.2278    0.5475 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138    0.3270   -1.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316    2.9253    0.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6872    1.9216    0.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163   -0.4003    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222    0.0985   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737   -1.5838   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440    0.6793    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669    0.7330    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4507   -1.6375   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    1.0033   -0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588   -0.7629    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2359   -0.5059   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011    0.0517   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9224   -0.7195    0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126    1.0466   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7492    0.1851    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4634    1.8582    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669    1.6344    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    1.6777   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4859    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3090   -0.5544   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858   -3.4122   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9975   -2.6403   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3904   -1.4012    1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673    2.4455   -1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4929    0.9123   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2932    3.7147    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4 20  1  0  0  0  0
  4 30  1  0  0  0  0
  5 21  1  0  0  0  0
  5 31  1  0  0  0  0
  6 22  1  0  0  0  0
  6 32  1  0  0  0  0
  7 19  2  0  0  0  0
  8 23  1  0  0  0  0
  8 33  1  0  0  0  0
  9 23  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 25  1  0  0  0  0
 17 20  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
341

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.23
10 0.08
11 0.09
12 0.08
13 0.09
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 0.63
2 -0.53
20 0.08
21 0.08
22 0.08
23 0.63
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.53
30 0.45
31 0.45
32 0.45
33 0.5
4 -0.53
5 -0.53
6 -0.53
7 -0.57
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 donor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 8 9 23 anion
6 10 12 13 14 15 18 rings
6 11 16 17 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
168

> <PUBCHEM_CONFORMER_ID>
0000015500000001

> <PUBCHEM_MMFF94_ENERGY>
72.4055

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.893

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17982446311782184615
10595046 47 18336264660357087230
10912923 1 18260544554395317690
11315181 36 18334853969806085358
12107183 9 18048311150634744346
12236239 1 18186518821838175299
12390115 104 17773613645851074177
12403259 415 16845296067832914570
12596602 18 17749115491280446681
12616971 3 17967531268434839280
12633257 1 18336543828783431244
12670546 56 18335978761511294836
12788726 201 18266461103922296731
12969540 114 15913039898322048677
13167823 11 18335419101513592514
13583140 156 17346589785840703334
13675066 3 16515405153112912389
14739800 52 18198332043793082728
15238133 3 18271805692690169784
17818456 19 18267866082086835864
17980427 23 18412266164144626973
1813 80 16950853492184009918
19489759 90 18059855077680488919
20511986 3 18261660545739034648
20554085 129 17773015485591846673
20645477 56 18272938198346098361
20645477 70 16950830484366016794
21033648 29 16343980299843057770
21065198 48 18334574667993285558
21065201 7 18060146444072643974
212916 134 18129652011418920251
21424621 283 17202498693380587985
23402539 116 18272083907654509045
23503953 91 18408597042207697576
23557571 272 17775299274084802613
23559900 14 17916314852919516734
268830 7 17967527991216757772
300161 21 18410288112429020248
341906 21 18202845448323854680
34797466 226 17559690605855549580
4214541 1 18411699897996047117
495365 180 17202764778751128318
5104073 3 18187362160046623576
542803 24 18334861627637925988
573450 72 18410849971234077067
5758199 1 18040718121819898000
7064713 232 18411407402518636938
9849439 229 17840602392300929113
9862522 239 17970340417786547677
9981440 41 18340493279441774555

> <PUBCHEM_SHAPE_MULTIPOLES>
420.51
13.01
2.41
1.15
5.68
0.17
0.02
-4.12
-1.75
-3.34
0.01
1.03
-0.02
-2.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
924.31

> <PUBCHEM_SHAPE_VOLUME>
224.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$