161456
  -OEChem-08092309063D

 74 79  0     1  0  0  0  0  0999 V2000
   -2.6189    5.4422    0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9241   -1.5033   -1.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2862   -0.5661   -2.6264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4005   -0.5010    0.4820 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3749    1.8949    0.0868 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128   -1.9977    0.1559 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367    0.4371   -0.2859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914   -0.2116    0.7946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2757   -1.6588    1.2246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3579    0.4754    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351   -0.2446   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185   -1.7620    0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615    1.7946    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4086   -1.8394    2.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0795    2.9854    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197    2.3501    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8720   -0.9397   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8761    3.8044    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    4.1639    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351   -2.9150    0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    4.2108    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615    3.0431   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933   -2.9939    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6928   -0.9653   -1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    5.6280   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940   -4.3290    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    2.8597   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619   -4.0195   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205   -2.5644   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297    1.6799   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6571    1.4844   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824   -5.6254    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971   -0.4265   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384    0.1739   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4613   -1.9054   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6149    2.6229   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1661   -5.0078   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150   -0.5545   -0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666    3.0350    0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9616   -5.5547    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2480    0.2931    1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8579   -2.4372    0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7180    0.7792   -0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819   -0.7429   -1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382   -0.2962    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0875   -2.8406    3.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048   -1.1101    3.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4524   -1.7162    3.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8196    2.9787   -0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5820    3.0228    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7515   -1.9789    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4487   -0.4061    0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6365   -3.8365    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699    5.7302   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450    6.1646    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    6.1246   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575    3.7817   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661    6.0458    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   -6.4714   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814   -5.6578   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642   -5.7772    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3548   -2.4677   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4406   -1.5241   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4574    2.3317   -1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660    3.4834   -1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606   -5.3012   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0700    0.1261   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011   -1.1376   -1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3897   -1.2346    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8849    3.8526    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6835    2.2034    1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3705    3.3824    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7024   -6.2933    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977   -5.2850    1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 58  1  0  0  0  0
  2 24  1  0  0  0  0
  2 63  1  0  0  0  0
  3 24  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 45  1  0  0  0  0
  5 16  2  0  0  0  0
  5 22  1  0  0  0  0
  6 23  2  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 33  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 41  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 42  1  0  0  0  0
 10 13  2  0  0  0  0
 11 17  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 20  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 19  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  1  0  0  0  0
 17 24  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 27  1  0  0  0  0
 23 26  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 28  2  0  0  0  0
 26 32  1  0  0  0  0
 27 30  2  0  0  0  0
 27 57  1  0  0  0  0
 28 29  1  0  0  0  0
 28 37  1  0  0  0  0
 29 35  2  0  0  0  0
 30 31  1  0  0  0  0
 31 34  2  0  0  0  0
 31 36  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 38  1  0  0  0  0
 35 62  1  0  0  0  0
 36 39  1  0  0  0  0
 36 64  1  0  0  0  0
 36 65  1  0  0  0  0
 37 40  2  0  0  0  0
 37 66  1  0  0  0  0
 38 67  1  0  0  0  0
 38 68  1  0  0  0  0
 38 69  1  0  0  0  0
 39 70  1  0  0  0  0
 39 71  1  0  0  0  0
 39 72  1  0  0  0  0
 40 73  1  0  0  0  0
 40 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
161456

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.53
10 -0.04
12 -0.04
13 -0.12
15 0.28
16 0.42
17 0.06
18 0.01
19 -0.06
2 -0.65
20 -0.14
21 -0.14
22 0.17
23 0.42
24 0.66
25 0.14
26 -0.12
27 -0.15
29 0.17
3 -0.57
30 0.17
31 -0.14
32 0.14
33 0.42
34 -0.12
35 -0.14
36 0.14
37 -0.15
38 0.14
4 -0.6
40 -0.3
45 0.4
5 -0.62
53 0.15
57 0.15
58 0.45
6 -0.62
62 0.15
63 0.5
66 0.15
7 -0.62
73 0.15
74 0.15
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 donor
1 2 acceptor
1 3 acceptor
1 39 hydrophobe
1 4 cation
1 4 donor
1 40 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 2 3 24 anion
5 13 15 16 18 19 rings
5 4 8 9 10 12 rings
5 5 16 18 21 22 rings
5 6 23 26 28 29 rings
5 7 30 31 33 34 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
68

> <PUBCHEM_CONFORMER_ID>
000276B000000001

> <PUBCHEM_MMFF94_ENERGY>
121.7015

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.539

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17909800440531786536
10290309 65 18409457998704347920
10653451 467 17827370079346190731
1100329 8 17906744952909049952
11135609 187 18410006667928816641
11136131 41 18261392201432435762
11513181 2 18127699214217406751
12440605 4 18268442239576707809
1361 2 18339920515176591699
13911987 19 18263373640573302733
14415360 78 18049147067066098436
14681490 219 18411414004236707837
14725015 67 18412821395841213792
15082195 135 18339348657439925447
15320294 125 17969760039319660184
15320467 1 18338245941855931666
15328829 1 17559975324191932651
15351339 4 18261669260137715595
15400415 2 18337963273190822252
15890870 6 18263646332679555030
15927050 60 18051420565192082593
16628084 112 18264491677234335013
20028762 73 18343585119050051030
20764821 26 18193005815613591584
20775438 99 17470964196455073077
21133410 171 17394406297299241539
21133410 38 18272103656014291649
21344244 246 18410849997748147079
22311459 1 18410857706781484897
23559900 14 18194400215670644809
3388396 114 18410855421531667430
3882209 13 17974541651178397722
4015057 19 18335141956381271107
4394409 98 18190458461720225797
45266715 3 17769633624069718105
5309563 4 18337689610114940915
6004065 56 18197211658207002949
6036956 94 18117851107584661020
6371009 1 18410005529651615986
9961470 85 18049718517166246408

> <PUBCHEM_SHAPE_MULTIPOLES>
785.65
13.36
9.21
1.24
8.81
1.26
-0.01
1.51
-6.04
-6.25
1.09
2.32
0.62
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1740.573

> <PUBCHEM_SHAPE_VOLUME>
424

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
