70702455
  -OEChem-04262404263D

 30 30  0     0  0  0  0  0  0999 V2000
   -2.2894    0.1041   -0.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551    1.6065   -0.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273    0.7849    0.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048    0.8846    0.2992 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826   -1.4753    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618   -0.1449    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -0.7357   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -1.7678   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638    0.2282    0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0776    0.5617   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087   -2.5766    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372   -1.0369   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6091    0.4158   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321    2.9115    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3529    0.2398   -1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117   -2.7993   -0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878    1.2705    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.3959    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1032   -2.6061    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5346   -2.4621   -0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555   -3.5550    0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2043   -0.5553   -1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6106   -0.6800    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1088   -2.1122   -0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    3.6276   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0597    3.0211    1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490    3.1476   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431    0.9114   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4072    0.4876   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2835   -0.8003   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 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
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70702455

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.39
11 0.14
12 0.14
13 0.66
14 0.28
15 0.06
16 0.15
2 -0.36
3 -0.57
4 -0.62
5 -0.14
6 0.17
7 -0.14
8 -0.15
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 4 5 6 7 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0436D57700000001

> <PUBCHEM_MMFF94_ENERGY>
37.0508

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.346

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18336549437846988104
10756046 5 18270398429074813590
11471102 20 18410291389420404404
12730499 353 18114461168150636107
13380535 76 18339920523650319434
13380536 305 18410014321127781122
13583140 156 17168413969604143553
13897977 150 18338237171052795217
14250199 8 18412544288867316133
14251717 144 18411975841223568791
14897335 6 18340766060934698568
14911166 2 18338808831732876830
14993402 34 18339648841336447006
15219456 202 18335711597091346986
16945 1 18339657654625091306
18186145 218 18410855447528116037
19422 9 17917990573169816261
20606313 2 18410293579938173300
20645477 70 18341897380879551671
21029758 11 18341899541901943200
21499 59 18337949095022574037
21501502 16 18266456697190346698
21524375 3 18337100288888092584
21639500 275 18410288116613282701
22892500 29 18261385629034622790
231179 274 17894622630621541399
23382010 3 18199175360246338841
23402539 116 18128533761197160142
23402655 69 18269271270974473165
23557571 272 16950572043609670159
23558518 356 17827358001396298754
23559900 14 18342462552280526638
25 1 18335706000870409227
2748010 2 18195261124727014858
3060560 45 18338228276144149895
474 4 18411415154560092153
633830 44 18342462517377281085
77492 1 17775287119295472601
81228 2 17608659649479085315
84936 182 18131349760378166472

> <PUBCHEM_SHAPE_MULTIPOLES>
286.1
7.21
2.42
0.9
6.1
0.44
0.15
2.08
2.07
-2.16
-0.22
0.78
0.01
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
584.561

> <PUBCHEM_SHAPE_VOLUME>
167

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$