61317236
  -OEChem-04262400183D

 34 36  0     0  0  0  0  0  0999 V2000
    2.3898   -0.3211    1.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457   -1.4911    1.4084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294    0.3747   -0.1279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7037   -0.7784   -0.0516 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798    1.3334   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3366    0.7131    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531   -0.2494   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    0.6873   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056    0.1185    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530    2.0393    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124   -0.1138    0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0548    0.8966   -1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0629   -1.5913   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933    1.4517    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831    2.4088    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507   -0.7055    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2931    0.3048   -1.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0891   -2.5178   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8912   -0.4963   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3811   -2.0636   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945    1.7885    0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435    2.1514   -0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737   -0.5832   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9063    2.8192    0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    1.5157   -2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0529   -1.9633   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0274    1.7667    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398    3.4412    0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    0.4671   -2.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8560   -0.9515   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8835   -3.5595   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2241   -2.7423   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523   -0.9001    2.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6949   -1.8138    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 33  1  0  0  0  0
  2 16  1  0  0  0  0
  2 34  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 25  1  0  0  0  0
 13 18  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 30  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61317236

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.53
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.16
23 0.4
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.87
30 0.15
31 0.15
32 0.15
33 0.45
34 0.45
4 -0.62
5 0.51
6 0.1
8 -0.14
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 donor
1 3 cation
1 3 donor
1 4 acceptor
6 4 7 9 13 18 20 rings
6 6 7 9 10 14 15 rings
6 8 11 12 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
30

> <PUBCHEM_CONFORMER_ID>
03A7A07400000001

> <PUBCHEM_MMFF94_ENERGY>
70.3105

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.632

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18334011670568370859
10369192 42 17414134031361958192
10616163 171 18412549811921160127
11046707 91 18411418431978562157
11796584 16 17986402088177489150
12107183 9 17903073326900972248
12236239 1 18041000626496632657
12346177 29 18201993326870266237
12553582 1 18339079401713587787
12616971 3 17676770885878590792
12633257 1 18130238102920123265
12788726 201 18410583898342204561
13167823 11 18333735714788055364
13675066 3 17418372493481752052
13862211 1 18270677688697738303
14386348 63 17203333303719331334
14420673 8 18125161524628144526
14576447 43 18186803604187513398
15042514 8 18412550938098838211
15250474 111 18334571343710295242
15537594 2 18187094939739281216
16752209 62 18411411821976440387
17804303 29 18272653467467815521
17857418 61 18335696148257474286
18186145 218 14996005441080073752
18915474 69 18260268577045317694
200 152 17603585226927580492
20281475 54 18334009484667406908
20645477 70 15864065456188268968
21033648 29 16486966254980266736
21065201 7 18130511829733373956
21267235 1 18339089280275694023
22646028 1 18260829297784144260
22646028 28 18334293180057806982
2297311 6 18201733863453241437
23175994 123 16702305646077567233
23402539 116 18201714060060640205
23557571 272 17845948345976727989
23559900 14 18272931660720552176
23596394 208 14634860925704712688
23598291 2 17967816020276638948
3004659 81 18334579053323648254
312423 11 18263656197839963269
338550 245 18335986359483092878
4214541 1 18413111645135468685
474 4 17460610353333958340
5104073 3 18272373104681913505
559249 180 18262512589972583915
573450 72 18409728439250828616
59755656 215 18271807891876799799
602551 16 18272650147452671538
633830 44 16370726989388002536
67856867 119 18263644120988363732
7970288 3 18196650924584216583

> <PUBCHEM_SHAPE_MULTIPOLES>
389.89
11.43
2.28
1.2
5.34
0.19
-0.08
3.79
0.49
-3.27
-0.04
1.95
0.11
-1.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
861.789

> <PUBCHEM_SHAPE_VOLUME>
208.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$