43601009
  -OEChem-04252405153D

 38 39  0     0  0  0  0  0  0999 V2000
   -1.6847   -1.0970    1.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550    2.3713    0.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760    0.3318   -0.2511 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543   -2.6157    0.0561 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6913   -0.4147   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7683    0.5673   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442   -1.7446   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0584   -0.1633   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123    1.8009    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186    0.6846   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809    1.2070    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023    1.0703    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793    2.0524    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4766   -0.4494    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451    1.3340   -1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7610   -0.9342    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188   -3.8950   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1297    0.8491   -1.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5876   -0.2849   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658   -0.6697    2.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823   -1.6026   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829   -2.2369   -1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914   -0.9179   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1112   -0.5912   -0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    2.6112    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666    1.2659    0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -2.7763    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266    3.0119    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    2.2175   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1245   -1.8176    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956   -3.7668   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9524   -4.5270    0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -4.4260   -0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7731    1.3542   -2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5875   -0.6626   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0591   -1.2620    3.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736   -0.8360    3.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965    0.3871    2.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  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
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43601009

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.09
11 0.54
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 0.27
18 -0.15
19 -0.15
2 -0.57
20 0.28
23 0.15
24 0.37
25 0.15
26 0.15
27 0.36
28 0.15
29 0.15
3 -0.55
30 0.15
34 0.15
35 0.15
4 -0.9
5 -0.14
6 0.12
7 0.41
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
6 10 14 15 16 18 19 rings
6 5 6 8 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02994C7100000001

> <PUBCHEM_MMFF94_ENERGY>
72.1509

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18409454678410044972
10764073 3 16677580687981368985
11370993 70 18408879663598096622
11615757 297 17489592285424077520
12236239 1 16702025305109359293
12553582 1 17476090029432592342
12596599 1 17560256802503475518
12788726 201 16608867730863623258
13032168 30 17773032179375955870
13911987 19 18267031733192620244
14251757 17 18189608363718427125
14844126 61 16391840610924665858
15375358 24 18261109694486699680
15635459 17 18409735045026697822
17138139 8 17128423688252030287
18186145 218 18040992887334993053
18222031 100 13398334807754089125
19930381 70 18339640015168260303
200 152 17917991685139435077
20279233 1 18334297582293848820
20645477 70 18201716219632481916
21285901 2 17967805008275865845
23402539 116 17531794844638676253
23557571 272 17749104465856811229
23558518 356 18190750721428745193
23559900 14 18335132056053891868
238 59 18412825759501671062
2871803 45 18342176644206392428
33824 294 18412542119882379942
3472631 163 16515685567364641789
474 4 16484986202480756240
495365 180 18269254855256072400
5262128 65 17981891839181329039
633830 44 17773623631191152808
81228 2 18041571217271330989
9709674 26 18335423430634755719

> <PUBCHEM_SHAPE_MULTIPOLES>
389.89
8.54
2.9
1.38
1.11
2.75
0.93
-1.78
-1.8
-2.37
-0.28
1.31
0.27
1.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
824.403

> <PUBCHEM_SHAPE_VOLUME>
218.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$