648347
  -OEChem-04192414323D

 50 54  0     0  0  0  0  0  0999 V2000
    1.8535   -4.9198    0.6533 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6093   -0.3193   -2.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5127   -0.2591    1.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949    1.8316   -0.1010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7687    0.1506   -0.9992 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380    1.4783    0.1021 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134    0.1227   -0.0428 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244    3.2580    0.4510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2679    0.8481    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038    2.3120   -1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400   -0.3275    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1844    1.1291   -1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480    2.3639    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0778   -0.3171   -1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862    3.6757    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9446    1.9366    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125    4.0742    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578    0.8269    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881   -0.2510    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075   -0.8090   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938    5.5447    0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509   -1.6395   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7797   -1.7651    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584   -2.6249    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937   -1.9940   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1121   -1.8115    1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142   -0.8767    2.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7102   -3.9705    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457   -3.3396   -0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9539   -4.3279   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0663    1.3345    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351    0.4856    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905    2.9781   -1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106    2.8886   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374   -0.8574   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061   -1.0607    0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9371    1.4828   -2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    0.6146   -2.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090    4.4291    0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    0.8262    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830    5.7005    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765    6.1382    0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616    5.8854   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2022   -2.3596   -0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851   -2.3775    0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -1.2478   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8417   -2.4468    1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2012   -0.5484    3.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8130   -3.6184   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -5.3757   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 14  2  0  0  0  0
  3 20  1  0  0  0  0
  3 27  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 19  2  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  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
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 44  1  0  0  0  0
 24 28  1  0  0  0  0
 24 45  1  0  0  0  0
 25 29  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  2  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
648347

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.19
10 0.37
11 0.3
12 0.3
13 0.07
14 0.71
15 -0.14
16 -0.03
17 0.37
18 -0.15
19 0.23
2 -0.57
20 0.05
21 0.06
22 0.05
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.01
28 0.19
29 -0.15
3 -0.28
30 -0.15
39 0.15
4 -0.84
40 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.66
50 0.15
6 0.6
7 -0.71
8 -0.58
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 cation
1 7 acceptor
1 8 acceptor
5 3 20 23 26 27 rings
5 6 7 16 18 19 rings
6 22 24 25 28 29 30 rings
6 4 5 9 10 11 12 rings
6 6 8 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
0009E49B00000001

> <PUBCHEM_MMFF94_ENERGY>
78.7813

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.877

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18339928087262216642
10622 236 17557953347587971463
10928967 22 18270679770786693351
11014199 57 18123193398982379570
11070050 100 17700963594891102352
11103572 95 18046928228166878019
11227688 84 18195540203365201598
114674 6 18334015020854209466
12107183 9 18127426561920926817
12422481 6 17058936541756280591
12788726 201 17401750935433240600
13533116 47 18340494477784609635
1361 2 18193841663621024035
13692114 37 17478033321497031610
13785724 45 18127427669484242823
138480 1 18412257312200847620
13911987 19 18191044455270806260
13955234 65 18269837673870799016
14363568 33 18411141346300250662
14429380 30 18121496856910418466
14508693 111 17537983785291517922
14863182 85 18337109085714877132
14904385 45 18264488373903305251
15081414 286 18413107269054118554
16628084 112 16895103618570787573
17859628 70 18339082691294669632
17909252 39 18338798884615343938
19319366 153 17913207843180775817
1979834 28 18044659938928626565
20101258 96 18124319306851402979
20505436 4 17486504977217223957
20775530 9 18268987592495079150
21033650 10 16226327006700152613
21133410 171 16963176693965439207
21133410 32 16446488881762173394
21133410 38 17982742071609410851
21315759 227 18043238051271387462
21365058 27 17832718141724734236
21796203 349 18270138849794112722
22440779 20 17388851616058076433
22864921 267 18116459058441626371
23559900 14 18337094684071991373
23569914 152 17689677941825232711
23845131 108 17621031397106381128
2747138 104 18196641905869969330
3117164 225 18268722623647575041
3178227 256 18338517572968709832
3421961 26 18411703192199001136
345986 75 17846503612613250993
3737641 26 18410578379050701175
4435113 14 17677914481314840675
46194498 28 17604157024518686151
463206 1 17904477402970157870
5309563 4 18339645525205209911
5486654 36 18196094348139865281
563151 40 17693947688440338636
613672 6 18122319321302942154
6422251 121 18188493463186556211
6669772 16 18197781210179572332
6673363 416 18198630927100263054
6700243 42 16443062799245436407
86090 222 17749682869287355611
9777508 108 17044571813245084776

> <PUBCHEM_SHAPE_MULTIPOLES>
573.47
12.33
6.82
1.36
16.75
1.92
0.32
-11.58
-1.54
-12.32
-1.31
2.48
-0.06
2.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1269.112

> <PUBCHEM_SHAPE_VOLUME>
307.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$