21002921
  -OEChem-04182419433D

 43 45  0     0  0  0  0  0  0999 V2000
   -3.1832   -2.8847   -0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446   -0.6441   -0.2284 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646    0.3423    0.7620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625    2.4205    0.2291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578    2.5878   -0.4852 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8995    0.3354    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209   -1.0844   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    0.8761    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952   -1.1485   -1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838    0.7475    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580   -0.7589   -0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393    1.0904    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5957   -0.4433    1.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373    0.4402    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001    1.2561   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976   -0.9510    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469    3.0976   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9151    0.6414   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227   -1.5389   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0825   -0.7416   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526   -3.6398    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112    0.9730   -0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527   -1.4328   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285   -1.7972    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1192    0.3368    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498    1.9272    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8003   -2.1941   -1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747   -0.5778   -2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.4116   -0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1670    1.0920    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7464   -0.4301   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0286   -0.1636   -1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1751   -1.8036   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779   -1.5088    1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -0.3508    2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108   -0.0791    2.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482   -1.5623    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386    4.1709   -0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7604    1.2430   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0450   -1.1870   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657   -4.6879    0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381   -3.3536    1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320   -3.5879   -0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  2  0  0  0  0
  4 17  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21002921

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
9
12
29
46
57
43
38
61
45
24
25
5
13
30
44
51
50
26
10
14
32
41
27
48
16
42
49
34
36
35
33
39
59
60
40
20
6
54
56
17
47
58
21
31
52
2
62
15
8
28
53
11
7
1
55
63
4
19
22
3
18
23
37

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 0.27
11 0.27
12 0.41
13 0.37
15 0.31
16 -0.15
17 0.47
18 -0.15
19 0.08
2 -0.81
20 -0.15
21 0.28
3 -0.84
37 0.15
38 0.15
39 0.15
4 -0.62
40 0.15
5 -0.62
6 0.37
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 cation
3 3 4 12 cation
3 4 5 17 cation
6 14 15 16 18 19 20 rings
6 2 6 7 8 9 10 rings
6 4 5 12 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
01407AA900000009

> <PUBCHEM_MMFF94_ENERGY>
85.3357

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.698

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18411982446878508550
107951 10 18196373624346203719
121448 382 18113336418635633522
12173636 292 18120366567140434629
12236239 1 17458061530165162584
12553582 1 18263630909589482827
12670546 177 18333735736553373860
12788726 201 18338511933190781953
13034934 17 17770760610302217152
13402501 40 18272934929285571359
13544653 18 17775005742601895131
13941206 138 18041282054145009098
14251740 79 18270687458841007930
14251757 5 18334576858384635959
14790565 3 18266745675860720985
14863182 85 16316406000155160975
15415430 112 18334851732112449347
15463212 79 17968374550692927442
15880784 105 16486963042202382278
15961568 22 18187924058282703196
16752209 62 18191846978088008445
16945 1 18263904636634881001
17870717 6 18341341006652760670
19141452 34 18201723998414645575
200 152 16988560165722138528
20693207 138 18059308560672739446
20871999 31 18339637850325187149
21079973 296 18341609343456257794
21267235 1 18409735088440367059
21634736 98 18115306799101739860
221490 88 18343303708407996624
22393880 68 18340209566855518414
2297311 6 18410863165362814077
23175994 123 17060337413843050256
23379529 103 18269283524506080494
23402539 116 18259982669915480668
23557571 272 18271811198516366204
23559900 14 18340760516353939768
2748010 2 18048577512085685529
2871803 45 18412539907921455438
4214541 1 18340487764360666844
4921388 177 18410016519892404839
5104073 3 18273493460297316162
7364860 26 17763457718653481673
9709674 26 18271529693538103766

> <PUBCHEM_SHAPE_MULTIPOLES>
406.38
9.47
3.16
1.05
11.37
0.69
-0.32
2.92
3.1
-3.76
-0.02
0.52
0.14
0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
867.033

> <PUBCHEM_SHAPE_VOLUME>
224.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$