70443889
  -OEChem-04232409453D

 42 44  0     1  0  0  0  0  0999 V2000
   -2.0766   -0.1265    0.8113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272   -0.3167   -2.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588    0.0610   -1.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016   -2.2764    2.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    4.6664    1.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   -0.2565    0.3621 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828   -0.8724    1.8326 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    0.0755   -1.6028 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602   -0.3872   -1.1176 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8130   -1.0767    1.0467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562    0.0895   -0.1977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4504   -0.8365   -1.3673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9420   -1.0419   -1.1865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0861   -1.0319    0.3247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0943    1.5869   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312    2.4441    0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553   -2.3965    0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103   -0.2420   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998   -0.6408    1.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    3.9265    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -0.6269    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7812   -0.6946    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243   -0.0266   -1.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503   -1.8081   -1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108   -1.9509   -1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0518   -0.6293    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067    1.8199   -1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984    1.8769   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609    2.1971    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328    2.2733    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449   -2.7691    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847   -3.1253    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1614   -0.2167   -2.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1631   -0.7353    2.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6026   -0.0857   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    4.1421   -0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169    4.2544   -0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526   -3.1590    2.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722    5.6063    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838    0.2126   -2.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075   -1.3068    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7623   -1.1185    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 33  1  0  0  0  0
  3 13  1  0  0  0  0
  3 35  1  0  0  0  0
  4 17  1  0  0  0  0
  4 38  1  0  0  0  0
  5 20  1  0  0  0  0
  5 39  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  8 18  2  0  0  0  0
  8 23  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  2  0  0  0  0
 10 22  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70443889

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
29
27
24
12
14
16
4
23
11
6
28
8
3
22
9
17
21
13
26
18
7
20
2
15
19
5
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.56
10 -0.9
11 0.54
12 0.28
13 0.28
14 0.28
17 0.28
18 0.11
19 0.04
2 -0.68
20 0.28
21 0.23
22 0.41
23 0.47
3 -0.68
33 0.4
34 0.15
35 0.4
38 0.4
39 0.4
4 -0.68
40 0.15
41 0.4
42 0.4
5 -0.68
6 0.05
7 -0.57
8 -0.57
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0432E37100000001

> <PUBCHEM_MMFF94_ENERGY>
58.2227

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.896

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17823968147008150365
11640471 11 17754737126492351708
12403814 3 17846491543670577116
12596599 1 17749963146026101726
12707595 3 18338516473040045015
12714826 92 17774735155773604830
12788726 201 18265883662706410193
12892183 10 14333133000154919622
133893 2 17767103668856187525
13583140 156 17199630067433216578
13681431 1 18057313101434460305
14115302 16 17822279172277024343
14787075 74 17612050556228972284
14863182 85 16025092588909389667
15906896 17 18123756352877567697
16945 1 18339938003861252581
17357779 13 17416943106933394949
1813 80 18059863912407065943
200 152 17894905235222480974
20361792 2 18272364321494683751
21304303 282 17831553415297548820
21524375 3 17404581078469209185
22182313 1 17246659757445265275
23419403 2 17972597972370976009
23557571 272 18341888546559020016
23558518 356 17905890271422850799
23559900 14 17895463792078167946
5845 1 10842691414767716245
6442390 28 17340700604326662417
6786 2 17046869281287558217
81228 2 18270397166444242025

> <PUBCHEM_SHAPE_MULTIPOLES>
419.08
6.42
3.27
2.13
4.87
6.14
-0.4
-4.49
-0.38
-2.35
2.26
-0.38
-0.59
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
896.296

> <PUBCHEM_SHAPE_VOLUME>
229.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$