70602318
  -OEChem-05072405433D

 39 41  0     1  0  0  0  0  0999 V2000
   -2.6551    0.3560    1.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856    2.6075   -1.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102   -0.4317   -1.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2746    0.1338    1.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6828    2.8834    0.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982   -0.6204    0.1358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0803   -2.7806   -0.0519 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315    0.3430    0.1526 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449   -1.3851   -0.0331 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   -3.7112   -0.2041 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    0.8772    0.1332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707    1.1934   -1.1032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4489    0.6250    0.2576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3477    0.8632   -1.1980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7771    0.8678    0.2630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0081    0.0396    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656   -0.6799    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0605   -1.9066    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665   -2.0275   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140   -2.3679   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024   -0.1095    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349    2.2576    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0625    2.9727    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881    0.7818   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454    1.3271    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289    1.5785   -1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9204    1.8983    0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8797    0.4008    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8458   -1.0192    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337    2.7756   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1775   -0.3952   -2.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140   -2.1494    0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0673   -0.4011    2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178   -4.4466   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957   -3.9330   -0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    0.5159    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6217    2.7521   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6403    2.6482    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9006    4.0523    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5 22  2  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 17  2  0  0  0  0
  8 21  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  2  0  0  0  0
 10 20  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  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
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 22 23  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70602318

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.56
10 -0.9
11 -0.55
12 0.28
13 0.54
14 0.28
15 0.28
16 0.28
17 0.11
18 0.04
19 0.23
2 -0.68
20 0.41
21 0.74
22 0.57
23 0.06
3 -0.68
30 0.4
31 0.4
32 0.15
33 0.4
34 0.4
35 0.4
36 0.37
4 -0.68
5 -0.57
6 0.05
7 -0.57
8 -0.57
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 10 cation
1 10 donor
1 11 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
3 6 7 18 cation
3 6 8 17 cation
5 1 12 13 14 15 rings
5 6 7 17 18 19 rings
6 8 9 17 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
22

> <PUBCHEM_CONFORMER_ID>
04354E4E00000001

> <PUBCHEM_MMFF94_ENERGY>
54.3571

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.644

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18339651156281953000
10411042 1 17835524821649334690
10493431 412 18267871751227648513
10871710 139 17106794245802724468
11135609 187 18123171666474833509
11725454 13 17170358945412053973
12390115 104 18124892402114020592
12403259 226 18044657486185503758
12403259 415 18259987045996824397
12403260 363 18265592339242809694
12730499 353 18410022047758083506
13009979 54 17415003439805029490
13140716 1 18337107964585728306
13583140 156 16661465428856148009
14787075 74 18202003282989372313
15342168 16 18412832408121575329
1813 80 17484533243699678070
18186145 218 18200871781917869246
18785283 64 18408042897127279906
19930381 70 18410006637247029449
204376 136 18410291457960643472
20600515 1 16660939862946936985
20681677 76 18189329066042105181
21065201 7 16371294303376103019
21524375 3 18340758347416190382
21623110 236 18339359777305173799
221490 88 18192151490720805150
22182313 1 18040149587628082261
23227448 37 18266455584577273236
23557571 272 17313392175945392717
23559900 14 18118958092676486611
238 59 17903877168621912252
283562 15 17835794575486071906
350125 39 18337116678815661834
458136 41 18413108376775781936
474 4 18341890805426812328
49207404 50 18260558830755762049
5104073 3 18188213083473491889
5385378 56 18413110563621121656
621550 34 18334298656193902385
6287921 2 18335427845834808269
633830 44 18130795529270912111
9981440 41 18194105529463858570

> <PUBCHEM_SHAPE_MULTIPOLES>
414.1
9.62
3.59
1.07
2.69
1.02
-0.03
-5.78
2.13
-5.38
-0.28
1.72
-0.27
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
889.684

> <PUBCHEM_SHAPE_VOLUME>
224.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$