2865685
  -OEChem-05072408363D

 45 48  0     1  0  0  0  0  0999 V2000
    0.7711   -2.3480   -1.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210   -0.4763    0.7622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697   -0.9444    0.2925 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229    0.8697    1.3288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0897    1.0741    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829   -0.0926    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300    1.8746    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869   -1.1645    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939   -0.2290    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440    2.2952    0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811    2.3886   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252   -2.1089   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8134   -0.9557    1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9068    0.7286    0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347   -1.3168   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110    3.2333   -0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483    3.3267   -1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188   -2.8023   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633    3.7489   -1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0067   -1.6492    1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1094   -2.5725    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2603    0.5982    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7883   -1.4472   -0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7010   -0.4896   -0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741   -1.5410   -2.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652    0.9383    2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    2.0498    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3989    0.8961    2.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9367    1.9257    1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303    2.0656   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654   -0.2723    2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115    1.5858    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7444   -2.0761   -0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332    3.5658   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697    3.7217   -2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058   -3.5239   -1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    4.4784   -1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537   -1.4764    1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0379   -3.1138   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9718    1.3423    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1318   -2.2940   -1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7548   -0.5914   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286   -0.4754   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -1.7417   -2.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717   -1.8023   -3.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 29  1  0  0  0  0
 11 17  2  0  0  0  0
 11 30  1  0  0  0  0
 12 18  2  0  0  0  0
 13 20  1  0  0  0  0
 13 31  1  0  0  0  0
 14 22  1  0  0  0  0
 14 32  1  0  0  0  0
 15 23  2  0  0  0  0
 15 33  1  0  0  0  0
 16 19  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2865685

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
9
10
5
7
8
2
4
12
14
13
11
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.36
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.28
29 0.15
3 -0.49
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.51
40 0.15
41 0.15
42 0.15
5 0.06
6 0.3
7 -0.14
8 0.1
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
002BBA1500000001

> <PUBCHEM_MMFF94_ENERGY>
101.3334

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.461

> <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 18190745219717440076
11477941 20 17616293237263304070
11578080 2 16806143494065894404
11582403 64 15478984795603716856
11963148 33 17834949055730182695
12173636 292 17109317646336452492
12403259 226 17838895941632718770
12422481 6 18049686794627248536
12788726 201 17681276555717336066
13009979 54 18272942583265212537
13149001 5 17822874046569630003
133893 2 18191615066401177104
13681431 1 18336842921731781952
13899415 180 18188759561841989607
14181834 199 18411991268566975265
14556957 393 17681022629077632950
14840074 17 18118660327701407464
14863182 85 17346884446282694983
15163728 17 17462588404262911637
15439362 3 18334579095888822677
15463212 79 17546442744433734925
167882 2 18263087763587831700
17357779 13 18124295134775642988
17492 54 18191894347429951268
17818456 19 17987244326726836953
1813 80 18337393721069780987
21033648 144 17245816423109805301
21304303 282 16528590256520408484
21421861 104 18128279851251990297
21860390 5 18187362181147134132
23366157 5 18260831539588235331
23419403 2 17984393301322861784
23559900 14 18342728620808665859
25147074 1 18130238111910718545
3380486 145 17905623102861020800
4017518 198 18054237789915198796
4280585 95 18336259029607762538
4409770 3 17326046257073268940
46194498 28 18261382369813789261
474 4 17970060252658797937
5081480 168 18260827068933651253
57527293 21 18123186802044709866
6443956 14 18271805683514516881
7495541 125 17967544475607364251
81228 2 17835262050747906530
9841814 1 18040705953048330072
9981440 41 17832141997689431961

> <PUBCHEM_SHAPE_MULTIPOLES>
498.66
8.9
4.24
1.57
13.42
3.04
0.55
-4.01
-0.61
-6.05
1.98
-0.65
-0.05
-1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1100.054

> <PUBCHEM_SHAPE_VOLUME>
267.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$