735956
  -OEChem-10091910183D

 30 30  0     1  0  0  0  0  0999 V2000
   -3.4811   -1.2505    0.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    0.6934   -0.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162    1.6477   -1.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955    0.7821    0.4496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251   -2.2719   -0.9867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521   -0.5413   -0.0059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2454   -1.1773    0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310   -0.6769    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6196   -1.3808    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588   -1.3414   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418    0.4385    1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004    1.7674   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305   -0.8788   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135    0.9013    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579    0.2426   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970    3.0460    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0367   -0.4667   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594   -2.2694    0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4288   -1.0091    1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301    0.9747    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -2.2138   -1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    0.9585    1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7000   -1.4005   -1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189    1.7754    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313   -2.8822   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070   -2.3673   -1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337    3.8603   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117    2.9234    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687    3.3035    1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2688    0.1196   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 15  1  0  0  0  0
  2 30  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
735956

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.15
11 -0.15
12 0.57
13 -0.15
14 -0.15
15 0.08
16 0.06
2 -0.53
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
25 0.37
26 0.37
3 -0.57
30 0.45
4 -0.73
5 -0.8
6 0.36
7 0.14
8 -0.14
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 donor
6 8 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
8

> <PUBCHEM_CONFORMER_ID>
000B3AD400000001

> <PUBCHEM_MMFF94_ENERGY>
37.3963

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18114457872977524668
10608611 8 18342174462331422400
11715629 250 18410293605671151210
11759241 127 18197214969605598460
12173636 292 18269554932073901605
12932764 1 18343580750446091338
13380535 21 18264774259478645219
13764800 53 18335138640280902761
14614273 12 17968085383630087255
15775835 57 17968376728156982752
17134986 127 17831856854889589261
17357779 13 18196070339578350311
1741750 31 18267581295558490665
17844478 74 18339931501396960595
18186145 218 18272101444116819538
18522851 268 18202002152933087918
19433438 38 18342744022561369406
20510252 161 18334579057354767473
20671657 1 17901381191037396251
21501502 16 18335132043169074522
21524375 3 17903067833853961137
22182937 141 18268999695723702953
22802520 49 18201156542576157808
23402539 116 18261387914110626886
23557571 272 18410857702338694775
23559900 14 18127128564400524658
3268164 11 18335415802836005406
4028521 119 18334568023789564277
6049 1 18059849593070718304
7615 1 17749934588529691746
81228 2 18334011705460755353

> <PUBCHEM_SHAPE_MULTIPOLES>
301.7
7.18
2.48
1.1
4.63
1.04
-0.1
1.15
-1.19
-3.16
-0.25
-0.16
0.04
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
619.72

> <PUBCHEM_SHAPE_VOLUME>
173.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$