6440383
  -OEChem-04192415263D

 32 33  0     0  0  0  0  0  0999 V2000
   -1.2401   -2.5443   -0.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    2.6895   -0.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693   -0.6186   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175    1.4499   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5269    0.7546   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024   -1.2964    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657   -0.6327   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2283   -1.3442   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8506    0.7718    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7929   -0.6013    0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419   -1.2553   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736   -0.6178   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801    2.9178   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798    0.7470   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709   -1.4401    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9334    1.3355    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243   -0.8517    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0557    0.5360    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738    1.3044   -0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764   -2.3653    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7849    1.3011    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6750   -1.1289    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568   -2.3023   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    0.4070    0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691    3.1065   -1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5760    3.3915    0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8411    3.4049   -0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350    1.4019   -0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846   -2.5225    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7981   -1.4740    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0379    0.9820    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9977    2.9220    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 16  1  0  0  0  0
  2 32  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6440383

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.15
11 -0.18
12 -0.14
13 0.14
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
28 0.15
29 0.15
3 0.09
30 0.15
31 0.15
32 0.45
4 -0.14
5 -0.15
6 -0.15
7 0.03
8 0.47
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
6 3 4 5 6 9 10 rings
6 7 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
006245BF00000001

> <PUBCHEM_MMFF94_ENERGY>
55.3756

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11405975 8 18334852836119764618
11595378 159 17458330923399298480
12107183 9 17757543058427492410
12390115 104 18199766768837998105
12403259 118 18339068324507485498
12596602 18 17095525136127692409
12670546 56 18113612378827174667
12892183 10 18113341903367347067
12916748 109 18409454682451837099
13081056 2 18411421708616472959
13533116 47 17313657162247612851
13675066 3 18186524310447845822
13785724 45 17691123734801812410
14123255 352 18410853218503542525
14251764 38 18411706443532124257
14341114 176 18261118477694722698
15188451 53 16371577028457524251
15196674 1 18410293609697197100
15239154 128 18411138047712509132
17834072 32 18340205172602814341
17844677 252 18410300189692401346
17870717 6 9583522044548064913
1813 80 16515686641370053966
193927 3 11675150428905962056
19433438 28 18260551121257830115
20645477 56 18343586256462139959
20645477 70 16916799439818929902
20715895 44 18122904218613573385
21033648 29 18272076184886794121
21065198 57 18408604760153645722
21065199 12 18334580143813025915
21315764 268 18334852805680557469
21503847 285 18260548927088749864
21652331 79 18409730690008935461
23227448 37 18270680982040530919
23402539 116 18201712951363063215
23559900 14 18127974100988604254
245318 6 16738064169537655588
27216 239 18335423457010967611
2838139 119 18264197020823599845
351380 180 18408322176953624707
3545911 37 18343586248362679258
38570 142 17025464298893886276
4214541 1 18409448063812074025
465052 167 11819284338258925689
474 4 17749674116175114812
5104073 3 18335139786672960208
54446538 1 18409164406960367545
77779 3 18409449193520491114
7808743 9 18195807603538956288
90127 26 18335995211283667274

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
12.57
2.53
0.69
3.28
1.28
0.01
4.16
1.88
-0.68
-0.28
-0.17
-0.06
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
770.652

> <PUBCHEM_SHAPE_VOLUME>
198.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$