70244330
  -OEChem-04162418243D

 37 39  0     0  0  0  0  0  0999 V2000
    0.2258   -0.6464    0.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460    0.8663   -0.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123    2.7681    0.3899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728   -2.9948    1.6665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943    1.2076   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455   -0.1510   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724    1.5131    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893   -0.9134    0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366   -0.6983   -1.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025    2.2576   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5492    0.4788    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244   -2.2232    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6714   -2.0082   -1.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327    0.0930   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157   -2.7706   -0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671    3.5625    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9241    3.7628    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -1.2364    0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2424    0.6611   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600   -1.9981    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4110   -0.1004   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3697   -1.4300   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6983   -0.4902    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931   -0.1180   -2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7524    2.0773   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641   -2.4345   -2.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663    1.8265   -0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4519   -3.7901   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571    4.3966   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340    4.7615    0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951   -1.7462    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885    1.6960   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293   -3.0335    0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531    0.3417   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8891   -3.9441    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804   -2.5988    2.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2795   -2.0229    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 27  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  2  0  0  0  0
  4 12  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  2  0  0  0  0
  9 24  1  0  0  0  0
 10 16  2  0  0  0  0
 10 25  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70244330

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
5
13
20
23
21
25
19
10
24
2
8
12
9
22
4
6
27
17
29
31
28
15
16
26
30
18
3
14
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
10 -0.15
11 0.54
12 0.1
13 -0.15
14 0.12
15 -0.15
16 -0.15
17 0.16
18 -0.15
19 -0.15
2 -0.55
20 -0.15
21 -0.15
22 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.37
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.4
36 0.4
37 0.15
4 -0.9
7 0.4
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
6 14 18 19 20 21 22 rings
6 3 5 7 10 16 17 rings
6 6 8 9 12 13 15 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>
2

> <PUBCHEM_CONFORMER_ID>
042FD7EA00000001

> <PUBCHEM_MMFF94_ENERGY>
86.4881

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 17985801832253874695
10616163 171 18340486660601635566
107951 10 18048041774670784807
11036077 51 18121216476611369425
11045515 52 18114461253137885684
11578080 2 17560502010729015945
12553582 1 18268143330515312962
12633257 1 16702030828015477747
12714826 92 18060701680280274928
12788726 201 18266444439490632875
12969540 37 17324652570467357131
13140716 1 18341899605725624961
13167823 11 18336828594316974774
13544653 18 18337107989954455910
13583140 156 17631432515813029074
13631057 29 18411136961581564450
138480 1 16033237066429860203
13911987 19 17322970304850195100
14251757 5 18335695018881522821
14790565 3 17908988707854176153
14844126 61 18341038640844722562
15042514 8 18410580552668442145
15250474 111 18263071120953907634
17492 89 18409733928900099534
1813 80 18056777626254573207
18927931 339 18342460327044434046
20101258 96 18339931501391874112
20291156 8 18340485668210716246
21133410 38 15962331387001746538
221490 88 18411702110616465120
22224240 67 17984149163151574457
23557571 272 18272654502618218020
23558518 356 18187374207651466968
23559900 14 18199179600001714704
23598288 3 18411429396777063117
23728640 28 18268424625377216715
3421961 26 17977954806228117299
3759504 43 18117839893930998213
44062 13 18270122280342833550
463206 1 18119249708045226482
5104073 3 18412540982301408288
5309563 4 18266462203138518867
5364581 5 18127946729858035280
559249 180 18049998896983909154
633830 44 17313960597829515352
70251023 43 17979902032984610255
7970288 3 18267585895437744830
81228 2 18268404928969005401
84936 182 10811269721961534567
9709674 26 18199188378424354886

> <PUBCHEM_SHAPE_MULTIPOLES>
431.94
9.41
4.19
1.11
15.62
2.34
-0.18
-5.78
-0.45
-5.3
0.54
-1.07
-0.85
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
952.306

> <PUBCHEM_SHAPE_VOLUME>
229.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$