5761
  -OEChem-06192615443D

 49 52  0     1  0  0  0  0  0999 V2000
    2.4802    1.6091    1.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729   -2.2418    0.4751 N   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1983   -0.2437    0.1998 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981    0.4702   -0.0574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   -1.3851    0.5912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6067    0.0201   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500   -2.1699    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612   -0.2866   -0.2462 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6814   -1.4473    0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208   -1.2547    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8358    0.8415   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277    0.1264   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5910    0.4819   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2667    0.7466   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5883   -2.9739   -0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8655    0.6842    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5736   -1.4628    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503    2.2203   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3946    2.1182   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2076    2.8404   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2755    1.3378    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102   -0.6392   -0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541    0.8463    1.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5924   -0.2378   -2.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336   -1.1669    1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050   -2.9890    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9844   -2.6039   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -0.6596   -1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606   -2.1019    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -1.0642    1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777    1.4409   -0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513   -3.7795   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5626   -3.4714   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -2.3344   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1544   -2.3592    0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    2.8397   -0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1978   -0.0995    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3619    2.6073   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646    3.9129   -0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0520    1.4046   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8717    2.3457    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6243   -0.9446   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874   -1.5218   -0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0837    0.8028    2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2792   -0.1572    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6467    1.5190    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067    0.1092   -2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3016    0.5742   -2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777   -1.0876   -3.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  3 37  1  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 19  2  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5761

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
4
2
6
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 -0.18
11 0.03
13 -0.29
14 -0.15
15 0.27
16 0.57
17 -0.3
18 -0.15
19 -0.15
2 -0.81
20 -0.15
21 0.3
22 0.3
3 0.03
31 0.15
35 0.15
36 0.15
37 0.27
38 0.15
39 0.15
4 -0.66
5 0.41
6 -0.17
7 0.18
8 0.2
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 cation
1 3 cation
1 3 donor
5 3 10 12 14 17 rings
6 11 12 14 18 19 20 rings
6 2 5 6 8 9 13 rings
6 5 6 7 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000168100000001

> <PUBCHEM_MMFF94_ENERGY>
60.2396

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.839

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18338498812782968456
10411042 1 17688029030238924227
10498660 4 18335701598555415181
10616163 171 18408325480115908047
10646746 165 18409731738070444756
10670039 82 18114475482891623124
11578080 2 16734939031031179575
12107183 9 17611167283361891936
12236239 1 17240478135142389936
12390115 104 18269287768165708529
12403259 415 18343869909293062272
12422481 6 17897426325749587282
12596602 18 16443348731675071881
12616971 3 16515685537553136148
12633257 1 16008749117529612344
12788726 201 17027429207482272762
12838862 33 18335684050194678477
12916748 109 18408888459954570578
13140716 1 18046917249527555657
13402501 40 18342174487874541744
14223421 5 18337953364452051311
14251757 17 18202289074250018120
14466204 15 18409157810402603112
15042514 8 18191869148366916427
15131766 46 15504084378254617174
15196674 1 18335981974131059899
17349148 13 17458349658009220127
17844677 252 18411989065581438480
17980427 23 17749394784049702701
1813 80 16154258418136666994
20510252 161 18412263905181440545
20645477 56 18129941299315526130
20645477 70 17131844140456206470
21033648 29 18131056156619286864
21267235 1 18334869350485191299
21279426 13 18340489937703666166
21315764 268 18335409219079012344
22122407 14 15285363916066679557
22182313 1 18267327398630597735
22393880 68 18339929195062819694
23366157 5 17678742219711724426
23402539 116 18337945800724655303
23557571 272 18340499901653272597
23559900 14 17980475659562253227
2916195 48 18201146750441321296
3004659 81 18261683567692403286
3298306 158 18271813367548996526
34934 24 18335695010766159757
350125 39 18408887321440142441
474 4 17385734572947807775
495365 180 17632290173637932054
4990 188 18201445744399442310
5104073 3 18262238803182447795
5265222 85 18266750254716851702
59755656 215 18408886222603936479
6669772 16 17918274247444752270
9709674 26 18339080363981765799
9981440 41 18187364320420896579

> <PUBCHEM_SHAPE_MULTIPOLES>
473.1
11.85
2.76
1.17
7.8
0.29
0.34
-4.33
-0.66
-2.15
0.11
2.16
0
1.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
1029.236

> <PUBCHEM_SHAPE_VOLUME>
258.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
