161387
  -OEChem-04162413373D

 50 53  0     1  0  0  0  0  0999 V2000
   -2.8601   -1.9903   -0.9863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9319   -0.0838   -1.6283 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -0.7002    0.5250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4437    0.7543   -0.1816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2662   -0.2507    0.7030 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0628    0.6792    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248   -1.6886    1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6838   -1.6741    0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176   -0.1814    0.5246 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9169   -0.5191    1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8790    0.2325    0.5437 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3866   -1.2758   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333    2.1793    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3038    1.2719    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129   -0.5471   -0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439    2.2769   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821    1.7572    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736    1.6767    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282    0.4490   -1.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507   -1.0448    1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752   -0.7120   -0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6120   -0.6092   -1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982    0.0723    1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6522   -1.4558    2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237   -2.7096    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311   -2.0528   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763   -2.3870    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3379   -1.4889    1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6807    0.0368    2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071    0.2058    0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290   -1.1051   -1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5683   -2.3520   -0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689    2.9063   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013    2.5087    1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881    1.5639    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3758    1.3582    0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702    3.2884    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7992    2.1624   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111    2.7470   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8883    2.1778   -0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104    2.2362    1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856    1.0660   -2.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025   -0.5930   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069    0.6657   -2.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792   -2.1190    1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2449   -0.7703    2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6365   -0.9002    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5501   -0.0688   -1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -1.2008   -2.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463   -2.3532   -1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 50  1  0  0  0  0
  2 21  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 22  2  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
161387

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
11 0.14
12 0.14
15 -0.28
17 -0.29
18 0.14
2 -0.57
21 0.66
22 -0.3
3 0.14
39 0.15
4 0.14
48 0.15
49 0.15
50 0.5
6 -0.28
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
3 1 2 21 anion
6 3 4 5 6 7 8 rings
6 4 5 9 13 14 16 rings
8 3 6 10 11 12 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0002766B00000001

> <PUBCHEM_MMFF94_ENERGY>
76.001

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.532

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17603870004981932092
10646746 165 18335702711215526560
10863032 1 17131835378021451418
11132069 177 18272081716772697704
11552529 35 16486685995532321247
11578080 2 17241586459858929068
12553582 1 18408887330045875417
12596599 1 18273213135718186527
13140716 1 18117563052901967754
13221675 6 18408043996100805162
13224815 77 17894631452484373840
13296908 3 18060697260832975080
13583140 156 16009025146092594576
14223421 5 18335419032519556040
14289901 80 18059853969505015320
14787075 74 17754462579107414043
15209289 33 18335991895510743050
15309172 13 18335135392948107931
15536298 74 18343584066308335464
15788980 27 12751242476132140808
15848702 151 17989212538122896502
16752209 62 18336538331119641313
16945 1 18407759235405658282
17349148 13 17822557378577933594
18186145 218 18334013904004086240
19422 9 17418379111941829134
19862831 5 18259981582682158495
200 152 18341597244517651749
21501502 16 18043522815949830250
21634736 98 18339075003276634860
2334 1 17829894582963307530
23402539 116 18336829698091817486
23419403 2 16532254370161083342
23557571 272 17774704416291656657
23559900 14 18200312113873167954
238 59 15803796550682367469
2748010 2 18046070629304938426
2871803 45 18409720777287518565
296302 2 14634870855352596134
3286 77 18261661611222895794
3323516 105 18270691878704967446
465052 167 13685723009406202439
5104073 3 18409729547711322024
633830 44 18411142428431548964
9709674 26 18341334495629902626

> <PUBCHEM_SHAPE_MULTIPOLES>
441.01
7.74
2.1
1.48
1.94
0.57
-0.36
-0.55
-1.33
-0.77
0.22
0.01
-0.41
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
958.956

> <PUBCHEM_SHAPE_VOLUME>
237.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$