70388243
  -OEChem-04202410533D

 42 42  0     0  0  0  0  0  0999 V2000
   -4.7616   -0.4993   -0.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804   -2.5082   -0.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0200    2.1428   -0.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7424    0.0949   -2.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    1.5187    1.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9237   -0.5382    0.7324 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774    0.2726   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3202   -0.3556    1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486    0.4449    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4770   -0.1892   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325   -1.2039   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1073    1.1426   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184   -0.8867    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930    1.4595    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967   -0.5579   -1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396    0.7800    0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570    0.4218    1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928   -0.0275    0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6704   -0.7377    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8546   -3.4832   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1544    2.7097   -1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6887    1.2784   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1294    0.4102    0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7356   -1.3409    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4237    0.2749    1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735   -1.6563    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5154    2.5014    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4202   -1.5550   -1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9640   -0.6595   -1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6491   -1.4189    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762    1.7629    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142   -1.0029    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6782   -0.4567   -3.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3391   -1.5880    1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7678    0.1537    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6493   -0.9728    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066   -4.4623   -0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -3.5017    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476   -3.3608   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9233    3.4859   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4652    1.9480   -2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121    3.1671   -1.8327 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 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4 15  1  0  0  0  0
  4 33  1  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 32  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70388243

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 0.08
11 0.08
12 0.08
13 -0.15
14 -0.15
15 0.28
16 -0.18
17 0.62
18 -0.14
19 0.28
2 -0.36
20 0.28
21 0.28
26 0.15
27 0.15
3 -0.36
30 0.37
31 0.15
32 0.15
33 0.4
4 -0.68
5 -0.57
6 -0.73
8 0.3
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 donor
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
04320A1300000003

> <PUBCHEM_MMFF94_ENERGY>
74.9446

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.608

> <PUBCHEM_SHAPE_FINGERPRINT>
10638233 991 17458071477789858380
10803635 8 18410003308852642322
10912923 1 16878216489862138624
12236239 1 17458059352616685200
12390115 104 18270685256060861913
12403259 415 18343007904798408009
12616971 3 14189288300560761841
13533116 47 15051731989517033482
14251757 5 18408889525080430484
14617045 38 18413393137434798194
15042514 8 18264765653171883779
167882 2 17904468616026336907
17844677 252 18410572911943027152
17870717 6 18201726141239017686
18927931 339 18411417345721302991
200 152 16056875832024586240
20645477 56 18411695478949362457
20645477 70 17275100652789697848
21150785 3 17240486935208431194
21267235 1 18410575115213192507
21315764 119 18265907865406273342
22061861 79 17274823541457737484
2215653 11 17775281630316900604
22849339 104 18339089284318038702
2297311 6 18342461447593002625
23081809 10 17603582994177602616
23175994 123 17275101764495326649
23557571 272 18343019999457825136
23559900 14 18200584921279120584
3004659 81 18262234397205936818
335352 9 18411411839826066909
34797466 226 18201162148141799988
4214541 1 18411972563963399952
497634 4 16370729270205495531
542803 24 17531245037385322832
543368 44 17168433756850739948
559249 180 18190446195567980418
59755656 215 18272652333290676286
59755656 520 17988370261024644017
9709674 26 18199176481021962658

> <PUBCHEM_SHAPE_MULTIPOLES>
397.84
15.29
2.51
1.35
22.15
1.15
0.6
-0.87
5.75
-4.46
0.6
2.4
-0.4
0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
805.807

> <PUBCHEM_SHAPE_VOLUME>
232.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$