54738
  -OEChem-04252400033D

 34 35  0     1  0  0  0  0  0999 V2000
   -2.9648    2.3778    0.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312   -2.4698   -0.9039 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621   -2.4084    1.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082   -0.4434    0.3357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    1.7885    0.0947 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401    1.8184   -0.1639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2035    0.0617    0.4154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0190   -0.5396   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584    1.5606    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819   -0.2789    1.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625   -0.2483   -2.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1913   -2.0457   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625    0.6045    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    0.5984    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110   -0.5814    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -0.5044   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850    1.8538   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983    0.7327   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4779   -1.8766    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182   -0.0842   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504   -0.0426    1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402   -1.3327    2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2873    0.3040    2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3787   -0.7187   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9851   -0.6470   -2.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568    0.8243   -2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2315   -2.5623   -0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031   -2.4838   -1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082   -2.2760    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999    2.7002   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058   -1.4006   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085    2.8421   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1731    0.8168   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -3.3397   -0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 19  1  0  0  0  0
  2 34  1  0  0  0  0
  3 19  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 30  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54738

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
13 0.42
14 0.4
15 0.09
16 -0.15
17 0.16
18 -0.15
19 0.63
2 -0.65
3 -0.57
30 0.37
31 0.15
32 0.15
33 0.15
34 0.5
4 -0.7
5 -0.49
6 -0.62
7 0.31
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 acceptor
3 2 3 19 anion
3 8 11 12 hydrophobe
5 4 5 7 9 13 rings
6 6 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000D5D200000001

> <PUBCHEM_MMFF94_ENERGY>
58.3135

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.729

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18338509751415889202
10616163 171 18341895199157491079
10967382 1 18193841435866372800
121448 382 18267574896152223562
12553582 1 18128239272606855215
12788726 201 18130496449940777137
13032168 30 18128539460212554291
13140716 1 18049167966365975736
13224815 77 18341608248134167384
14178342 30 18267569239648451648
15309172 13 18337962293288152722
15852999 172 16660637470777972899
16752209 62 17346016919234726253
16945 1 18408323297987587810
18186145 218 18059586810197893848
18981168 100 13914009991243421013
19422 9 17989215870838033566
19433438 48 18201720647722814130
200 152 18340197587700801037
20645477 70 18410852127460562639
21160774 45 18122058968785573847
21501502 16 18337667508049627041
21524375 3 18337953506249360058
21634736 98 18126561460553566102
2334 1 18337958986353751920
23402539 116 18342174462880087516
23419403 2 16737783789993271745
23493267 7 14476422403511169898
23559900 14 18128814136910175694
2748010 2 16250249888291126230
2871803 45 18339073895301809431
34934 24 18267583511608868296
4409770 3 14019807779260261757
633830 44 18336838524059856396
7364860 26 18196939872797558450
74978 22 18267020548944170119
7832392 63 18196655094711818632
81228 2 17401202773511201162
90525 40 18060419092791087847
9709674 26 18337679611420649347

> <PUBCHEM_SHAPE_MULTIPOLES>
358.46
6.46
2.5
1.21
2.14
0.4
0.11
-0.72
0.67
0.03
-0.12
-1.1
0.36
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
773.41

> <PUBCHEM_SHAPE_VOLUME>
198

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$