70971548
  -OEChem-04192403573D

 36 38  0     1  0  0  0  0  0999 V2000
    2.2396    0.2301    0.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862   -2.7887   -0.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    0.2212   -1.9645 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6746    1.5135    1.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0914    1.6180    0.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286    0.2164    0.0978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671    1.9456   -0.7213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792   -1.2764    0.7127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1991   -1.2341    0.2841 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662   -0.6117    0.5178 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7262   -1.4705   -0.6231 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0280   -0.7868   -0.9934 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4558   -0.1624    0.3280 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3751    1.0402    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484   -0.1150    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369    0.9620   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305    1.4658   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094    1.1000   -0.4275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1926   -0.2245   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1060   -1.6427    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8321   -1.2039    1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -1.5569   -1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944   -1.4645   -1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9141   -0.9213    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914    1.8621   -0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3088    0.7742   -0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9634    1.9781   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341   -3.1726    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4599   -0.2225   -2.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307    1.8161   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076   -1.9166    1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2455   -0.0126   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622   -0.6590   -1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2657    2.2788    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997   -2.4660    1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913    2.4885    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  5 18  1  0  0  0  0
  5 36  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  8 31  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70971548

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
53
10
45
36
25
3
42
24
44
41
54
38
20
51
28
49
22
12
48
16
34
31
13
15
14
19
39
32
8
30
7
9
4
33
6
47
2
11
52
27
17
37
29
26
35
21
40
18
23
5
46
43

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.56
10 0.54
11 0.28
12 0.28
13 0.28
14 0.28
15 -0.07
16 0.05
17 0.04
18 0.46
19 0.25
2 -0.68
20 0.44
27 0.15
28 0.4
29 0.4
3 -0.68
31 0.4
34 0.4
35 0.06
36 0.4
4 -0.68
5 -0.68
6 0.05
7 -0.57
8 -0.53
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
043AF09C00000001

> <PUBCHEM_MMFF94_ENERGY>
43.5416

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.169

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18201990054063105625
11132069 177 18186801370219138837
11615757 297 16630524054937617297
12173636 292 18263081012020360765
12236239 1 16732979843160051122
12553582 1 18187097139079327301
128620 24 18131632304864315700
13214271 11 18409722993300765221
13224815 77 18408608049781687111
13296908 3 18131071511053113767
14004511 7 7853579015064006445
14178342 30 18334861610210085217
14289901 80 17561076995211941457
14787075 74 17701532033527520250
15219456 202 18342458131825372610
15375358 24 18409443700156943371
15788980 27 15647049365371606489
16945 1 18187367584590415173
17349148 13 17385724694754966532
17980427 23 17749389325499521900
18186145 218 17749676164653183247
192875 21 16008744710750995332
200 152 17703785899204754315
20279233 1 18411700984585940762
20281475 54 18335709304005968175
20645477 70 17703789163485388422
20693207 138 18195255416425426310
21079973 296 18335138721568542787
23402539 116 18040145228114833630
23557571 272 18409175428226120680
23559900 14 18335141930294501334
2748010 2 18044940314477592237
296302 2 18272087197240709357
34934 24 18334566932925984023
495365 180 17773580638256971803
5104073 3 18410292475825695474
6913067 236 18189877833850153900
7364860 26 18193000541615843917
81228 2 18042415642232675993
9709674 26 18338237050804663295

> <PUBCHEM_SHAPE_MULTIPOLES>
362.32
8.89
2.04
1.14
0.2
0.5
0.15
-1.33
-1.11
-0.19
-0.07
0.78
-0.12
0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
773.715

> <PUBCHEM_SHAPE_VOLUME>
198.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$