9700
  -OEChem-06042102333D

 36 37  0     1  0  0  0  0  0999 V2000
   -3.5515   -1.5175    0.1599 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    1.3396    1.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101    4.1569   -0.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552   -0.1874    0.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173    1.7470    0.3907 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8378   -2.8022   -0.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475   -2.2163   -0.8977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7267   -0.9241   -0.7790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197   -2.4002    1.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    0.5684    0.1973 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127   -0.5224    0.0726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101    2.8736   -0.6948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5699    1.8660    0.2995 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3733    2.3378   -0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701    1.7196    0.3478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2796    0.6993   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0112   -0.6708    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0176    0.6816    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792   -1.8209   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656   -1.7831   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130   -3.1449   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278    2.9841   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303    2.3332    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710    2.4660    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178    1.5771   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916    3.0998   -1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305    0.1640   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    1.0802   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4957    4.7558   -0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658   -0.7086    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7271   -0.4654    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746   -3.5632   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768   -3.0684   -0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288   -3.8501    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7853   -3.0915   -1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4156   -1.5338   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  1  0  0  0  0
  5 18  2  0  0  0  0
  6 20  2  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 24  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9700

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.51
10 -0.47
11 -0.49
12 0.28
13 0.28
15 0.58
16 0.28
17 -0.04
18 0.69
19 -0.12
2 -0.56
20 0.62
21 0.14
29 0.4
3 -0.68
30 0.15
31 0.37
35 0.5
36 0.5
4 -0.55
5 -0.57
6 -0.57
7 -0.77
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000025E400000001

> <PUBCHEM_MMFF94_ENERGY>
13.5753

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.937

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18339362955037738382
10967382 1 18267020755176492258
116883 192 18336824195816977965
12500047 106 17759802538012012924
12506688 2 18341894099508615729
12553582 1 18337125530737925739
13004483 165 18339068312039405735
13140716 1 18339082592410078386
138480 1 14951527571479517429
14178342 30 18123455095545034832
14223421 5 18340763733062372156
14251705 54 18336831978160477243
14251757 5 16971979297989296094
14790565 3 17905335369938196028
14863182 85 18264781037126948958
15422964 175 18409163350614833437
16945 1 17979354162439578448
17357779 13 18338783559928821703
17859628 97 16895114613454547107
19591789 44 16967745636986750317
20645477 70 17901936771692029167
21665056 4 17687746039079982005
221490 88 18339646638171126962
23557571 272 18261097556962213064
23558518 356 18116158779243388024
23559900 14 18267293245308765488
238 59 15949611566470200917
2748010 2 18411410709500666036
2871803 45 18409162190810100751
350125 39 18412824677744607176
46194498 28 17677320758126056101
474229 33 18338793550360498416
6443956 14 18337389443809965797
81228 2 18188213078914987729
8809292 202 18121221978533222570
9709674 26 18053378799505474670

> <PUBCHEM_SHAPE_MULTIPOLES>
379.1
7.04
4.42
0.87
1.64
1.24
-0.01
-5.47
-0.29
0.71
0.47
0.48
-0.02
0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
775.695

> <PUBCHEM_SHAPE_VOLUME>
220.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
