72801
  -OEChem-05102402293D

 62 63  0     0  0  0  0  0  0999 V2000
    1.2592   -2.6276    0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391   -2.4831    0.6692 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396    1.6667   -1.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586    1.2856    1.9602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736    0.8375   -2.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049    2.3317    0.8934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672   -0.1739    0.1199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9932    0.0592    0.2337 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.5377   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714    0.8103   -0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329    0.1195    1.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211   -1.1422    0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4356    1.2663    0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    0.1071   -1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6321   -2.6767    0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399   -2.4584    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7446    0.9638   -2.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774    1.3877    2.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959    2.5038    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333   -0.2161   -2.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206   -3.6990    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9165   -3.6437    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    1.8601   -2.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088    2.4598    2.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    0.7040   -3.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8939    2.2951    2.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754   -1.6628   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655   -1.6677   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021    0.5256   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277    1.8029   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4223    0.1852    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899   -0.6957    2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6161   -1.1713    0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592   -1.0814    1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458    1.0977    2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970    1.4693    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7785    1.1015   -1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332   -0.5821   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586   -3.6283    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7178   -2.6496    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4129   -3.2891    0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315   -2.5983   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    1.5605   -2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    0.0001   -2.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365    1.4781    3.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    2.2907    1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839    2.7529   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704    3.3755    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6166   -0.2960   -3.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492   -1.1622   -1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542   -3.5951    1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699   -4.6544    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487   -3.5793   -0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513   -4.5400    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141    1.9779   -3.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573    2.7937   -2.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580    3.3282    1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538    2.5915    3.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531    0.7555   -4.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290   -0.2625   -2.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2122    1.3335    2.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067    3.1126    2.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  2 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4 18  1  0  0  0  0
  4 24  1  0  0  0  0
  5 20  1  0  0  0  0
  5 25  1  0  0  0  0
  6 19  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 17  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 18  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 19  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 20  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 25  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 26  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72801

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
6
4
5
7
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.56
10 0.27
11 0.27
12 0.27
13 0.27
14 0.27
15 0.28
16 0.28
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.28
22 0.28
23 0.28
24 0.28
25 0.28
26 0.28
3 -0.56
4 -0.56
5 -0.56
6 -0.56
7 -0.81
8 -0.81
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 8 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00011C6100000001

> <PUBCHEM_MMFF94_ENERGY>
61.3101

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.607

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18410859832805932294
10708813 3 18116737169192678054
10816530 23 18040984150897240717
11244481 83 17050232051585304685
12104220 1 18411984646835369276
12156800 1 16252593372734945019
12539773 59 17751377276787320097
12596599 1 17603589590714781465
13122387 1 16541587518594308059
13512321 179 13671918954400354622
13615921 28 17626934288572625792
14114207 22 16318378935825576801
14279260 333 17771070385394239974
17921350 177 17274536499850275448
19930381 70 18127674132119970755
20397935 3 18052551150733593816
20764821 26 17981317112342731682
35225 105 18201450150682447109
3524813 1 18335691732905032786
539174 4 17978511931746877695
58250162 1 17254565318282157758
6287921 2 18263381212764812047

> <PUBCHEM_SHAPE_MULTIPOLES>
489.89
6.36
4.26
3.05
0.06
3.67
1.7
0.41
-0.61
-0.52
-1.94
0.69
-2.81
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
939.864

> <PUBCHEM_SHAPE_VOLUME>
297.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$