62329049
  -OEChem-05012417403D

 40 41  0     0  0  0  0  0  0999 V2000
   -5.1141   -0.4624    0.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726   -1.6864    0.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492    0.4454    0.2206 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985   -1.0538   -0.8025 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3418    1.0912   -0.0935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9552    0.3864   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250    0.2175    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2109   -0.3822   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7732   -0.2394    0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064   -1.0690    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179    1.2755    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804   -1.2975    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2919    1.0472    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7602    0.0616    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871   -0.4852    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1508    0.4566   -1.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940   -0.7611   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0553   -0.2029   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158    1.3986    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118    1.8602    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4396   -0.6003   -0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4593    0.7030   -1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2192    1.2698    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9341   -1.2936   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7268   -0.7179    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810   -1.9389    0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565    2.2843   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510   -2.3015    0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9513    1.9029    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    1.4057   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0457   -0.1189   -1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6683    0.7666   -2.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4678    1.3554   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199   -1.8071   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659    2.0851    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5658    2.8926    0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242   -2.0526   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628   -0.2372   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4932    0.1999   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0686   -1.4239   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 30  1  0  0  0  0
  4 18  1  0  0  0  0
  4 21  1  0  0  0  0
  4 37  1  0  0  0  0
  5 18  2  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62329049

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
32
39
26
15
14
17
35
38
13
36
21
23
33
27
12
37
10
8
34
19
11
31
5
24
18
4
29
25
7
2
30
16
28
3
9
6
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.09
15 0.54
17 -0.15
18 0.41
19 -0.15
2 -0.57
20 0.16
21 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.55
30 0.37
34 0.15
35 0.15
36 0.15
37 0.4
4 -0.87
5 -0.62
6 0.28
7 0.12
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
1 3 donor
1 4 donor
3 4 5 18 cation
6 5 14 17 18 19 20 rings
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
4

> <PUBCHEM_CONFORMER_ID>
03B710D900000001

> <PUBCHEM_MMFF94_ENERGY>
73.3575

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.595

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 17203611488993790279
106641 1 11239992356657603318
10968037 39 18334577949907403971
11315181 36 18335149699489315721
12011746 2 18408602565614780801
12236239 1 17203614782669385945
13533116 47 17458614571613455563
13668630 136 16702027456829731926
13685833 64 11024110958115271509
14123256 10 18410009932145743887
14251757 52 16225771843617202932
14251764 46 18410292510180041235
15048467 5 14129058110733116311
15183329 4 18410576158515744531
15690457 1 16200429156779125646
16120349 18 17703504481149568760
17834072 8 18407761434497381446
200 152 17775569731984927121
20645477 70 18131358471236051854
20735858 18 11239997858763754605
21095123 145 16081382852009287945
21150785 3 16343701079703318529
21267235 1 18411710888796154897
21315759 40 16630529531237327407
21344244 246 17489035838442033846
220451 1 13840263718969880489
221357 26 18342458132158026368
2215653 11 18412826897578060825
22224240 67 7997680962251697188
23035841 295 15554446314996483535
23559900 14 18339078297490411152
29717793 49 17917997174049422348
300161 21 17749102305772766323
3004659 81 18409449185341961424
335352 9 18413112758539398286
3545911 37 18260551125442092483
4073 2 18114470071301726506
4214541 1 18412269415228991728
4325135 7 18060418006544053135
542803 24 15068340128958674896
59755656 215 18334579014584877510
59755656 520 17749384892993727395
6438161 24 18336823105512729794

> <PUBCHEM_SHAPE_MULTIPOLES>
405.49
20.71
1.45
0.92
11.71
0.22
0.2
-0.39
9.74
-1.13
-0.19
0.57
-0.07
1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
850.049

> <PUBCHEM_SHAPE_VOLUME>
228.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$