71627311
  -OEChem-04262423513D

 28 28  0     1  0  0  0  0  0999 V2000
    3.6562    0.5044   -0.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    2.1202    0.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735   -1.2819    1.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084   -0.0386   -0.3517 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775   -0.2380    0.2787 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2741   -1.3677   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4865   -0.1035   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936   -0.9246   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1555   -0.2276   -0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746    0.9448    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741   -0.5811    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6204    0.2070   -0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180    0.9868    1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604   -0.3698    1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903   -1.4347   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484   -2.3452    0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088   -1.0569    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482   -1.1995    0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -1.3237   -0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290   -1.0165   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506    0.7112   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1866    0.5042   -1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4548    1.1602   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5807    0.2664   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7024   -0.5777   -1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1619    1.9578    0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3838    1.0908    1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729    0.7544    1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71627311

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.66
11 0.57
2 -0.57
22 0.37
3 -0.57
4 -0.73
5 0.36
8 0.28
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 donor
3 7 12 13 hydrophobe
5 1 5 6 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0444F22F00000001

> <PUBCHEM_MMFF94_ENERGY>
16.1988

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18335419041615827882
10608611 8 18261954158145448845
11471102 20 18410008832227960254
12162725 195 18202285796979039585
124424 183 18259987059071513330
12932764 1 17531236270966739859
14144814 61 18341897372278768627
14251717 144 18342454811810709574
14252887 29 10665221514955210668
15442244 35 18127417739408850880
17802600 8 18412537695981909193
18186145 218 18408041788740796403
19107657 47 18408321073284225121
200 152 18060695091942952071
20201158 50 18409168800996890794
20279233 1 17530684299229263035
20606313 2 18411134740740581220
20645477 70 18338794520337792438
20711983 171 17632581505174183977
21119208 17 17917707998370306447
21486144 27 18187921832554804253
22485316 2 8502374417045285115
23402539 116 17632569427894835917
23402655 69 18341609304617104957
69090 78 18409724080249712231
93112 12 18342738550234925239

> <PUBCHEM_SHAPE_MULTIPOLES>
244.94
8.21
1.4
0.91
3.7
0.46
-0.09
0.65
1.13
-1.03
-0.11
0.81
-0.05
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
484.814

> <PUBCHEM_SHAPE_VOLUME>
147.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$