61700204
  -OEChem-04252411253D

 34 36  0     0  0  0  0  0  0999 V2000
    2.3569   -1.5502    1.2980 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543   -1.7941    0.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157    0.6449    1.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216   -0.3237   -0.6664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9470    0.8501   -0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435    0.2610   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188   -1.1006    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338    0.1141    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962    0.7950    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3284   -0.9537   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8868    0.9884   -1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660   -1.6345   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137   -0.4303    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5318    0.1293   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218   -1.2039    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6594   -0.0728    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1198    1.0801   -1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2169    0.8704   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    1.4406   -1.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106    1.8901    2.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0920    1.7429    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9798   -1.3831   -1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6629    2.0512   -1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2627    0.6183   -1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254   -2.5805   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2573   -0.5140    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5368    1.5319   -2.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2569    1.1611   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9096    2.1727   -1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7735    1.3553   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6599    1.3017    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308    2.6900    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568    1.8024    2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458    2.1627    2.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  2  0  0  0  0
  5 11  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61700204

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 -0.15
11 0.41
12 -0.15
13 0.04
14 0.23
15 0.44
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.15
20 0.28
21 0.15
22 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.36
31 0.36
4 -0.57
5 -0.99
6 -0.14
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03AD786C00000003

> <PUBCHEM_MMFF94_ENERGY>
59.2746

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.518

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17917712426434128650
11640471 11 18335709320990678026
12236239 1 18410288107870516751
12596602 18 7781514828193296502
12633257 1 14129066949301200972
12788726 201 17703229503777752225
12839892 36 11819279932335136617
13533116 47 18059290951312710702
13544592 145 15051726500110999031
14386348 63 16128372696575536303
14573314 32 14261350228906188193
14576447 43 12319744670088062300
14790565 3 17773603720139689097
15295992 7 16443353108415629268
15342168 16 17749115512248666446
15475509 8 16414930664724798281
17357779 13 16415477164151388584
17959699 21 18409164419834999253
1813 80 11023837205706096018
192875 21 18411419505784014672
19862831 5 18342459252970027478
20157964 124 17894624817145068959
20715895 44 17901089833889979653
20871999 31 17203613657757290921
21713013 43 14836134221334496312
22079108 93 16588027913940291585
22620623 9 15984824779638899889
23402539 116 17846770823797790878
235170 7 16128666240874968420
23557571 272 16415478220808302224
23559900 14 17775562048821398530
2838139 119 17821999917682595685
2871803 45 14836408021082998774
3268164 11 17418097598321352192
3472631 163 18412265064194986757
351380 180 17167859751145135389
351380 3 10015865383734952004
4028521 119 18131353011662458532
4325135 7 18113337544487140423
4340502 62 17313393297026828891
465052 167 9439106702936208149
474 4 18040715853069434858
5104073 3 17313660585684512080
57724786 102 16733274529493361260
633830 44 18040436629188649406
6913067 236 15841541969114795374
8272917 22 17967810510139852002
83771 10 11743842464811226854

> <PUBCHEM_SHAPE_MULTIPOLES>
393.74
10.98
1.75
1.57
1.34
0.24
0.71
-4.94
-2.74
-0.39
0.07
0.42
-0.53
-1.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
847.458

> <PUBCHEM_SHAPE_VOLUME>
218.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$