70789226
  -OEChem-04262418023D

 33 35  0     1  0  0  0  0  0999 V2000
   -2.0025    0.7630   -0.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1233   -2.5519    0.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639   -1.4718    1.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4422    2.1675   -0.9068 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    0.6399    1.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158    0.3491   -0.0628 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488   -1.1451   -1.0743 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662    1.7767    0.8851 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751   -0.5937   -0.7240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040   -0.2612   -0.4695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5597   -1.2283    0.5717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0517   -1.0867    0.3648 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1775    0.4009    0.0866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4161    0.7627   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631   -0.0850   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4903    1.4858    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    0.7865    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147    0.6112    0.1032 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3150   -1.3196   -1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190   -0.7326   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626   -0.9646    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3986   -1.6996   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1620    0.9873    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958    0.2915   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3269    0.4627   -0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443    2.0550    1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3837   -2.7907   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4638   -0.9197    2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063    1.4822   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -1.7948   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2428    2.3709   -1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5563   -2.2072   -1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438    0.3845    1.2800 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 27  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
  5 18  1  0  0  0  0
  5 33  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 30  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 18 29  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70789226

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
17
11
14
2
6
8
9
4
13
19
12
20
3
7
5
15
16
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.56
10 0.54
11 0.28
12 0.28
13 0.28
14 0.28
15 -0.07
16 0.04
17 0.05
18 0.71
19 0.44
2 -0.68
26 0.15
27 0.4
28 0.4
3 -0.68
30 0.4
31 0.4
32 0.06
33 0.4
4 -0.68
5 -0.68
6 0.05
7 -0.53
8 -0.57
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0438286A00000001

> <PUBCHEM_MMFF94_ENERGY>
46.7556

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.242

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18339921627309435713
11471102 20 18060416906953505180
11796584 16 18040999488905715322
124424 183 18342739610991503540
12500047 106 18408600383412860767
13134695 92 17418091009878560616
13296908 3 18342464746201621966
13464514 151 18051978022314355413
13544592 145 18338803307998589998
13675066 3 18413108389608007768
14115302 16 18334024886435870556
14386348 63 18341897389648574350
15219456 202 18342178890199896926
15375358 24 18343015601558643292
15653759 3 18261677059819378299
16945 1 17988930019653787984
17834072 14 18272931609417814920
18186145 218 18341337708254858073
19026448 5 16515687762177156406
19049666 15 18340211799557750707
19422 9 16153430583741929347
200 152 17060334124346286205
20279233 1 18341895207541437390
20645477 56 18409448119963335329
20645477 70 17846498089053089270
221357 26 18129934586556722237
23402539 116 18337939151825299757
23402655 69 17989200413419956293
23503958 8 17095806628342145483
23526113 38 18200591380513975955
23559900 14 18338521846487172830
25 1 18266175042040962845
34934 24 18201709665971382022
4072396 5 18200857501694753666
474 4 15696850735835709066
495365 180 17774988086276223474
5104073 3 18411983559316795186
6049 1 18337963393058490113
69090 78 18201156650193375159
77492 1 15626229017472471071
81228 2 18127989511468334648
8809292 202 18411144666373345258
9709674 26 18341613784183780415

> <PUBCHEM_SHAPE_MULTIPOLES>
341.74
8.94
1.92
1.12
0.46
0.24
0.11
-1.31
-0.5
0.89
0.14
-0.02
0.09
2.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
733.948

> <PUBCHEM_SHAPE_VOLUME>
186.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$