91770
 OpenBabel05082101313D

 37 38  0  0  1  0  0  0  0  0999 V2000
   -3.0586    0.7400   -2.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241    2.8721   -0.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4833    2.3755    0.8087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267   -0.1392    0.7905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128    0.2075   -1.4069 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701   -1.6938   -0.2866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475    0.2136    0.2079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5085   -0.9514    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509    0.4296   -1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0545    1.4951    0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282   -2.2367   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8309   -1.1421    1.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856   -0.1139   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294   -0.3935   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579    0.6101    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016    0.2608    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808   -1.0648    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855   -1.9955   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615    1.9973    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1099   -1.4706    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494   -0.7427   -0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864    1.7116    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    1.4576    1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    2.3546    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128   -2.5565    0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508   -3.0542   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192   -2.1467   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9293   -1.2771    2.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540   -2.0330    2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3996   -0.2999    2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4037    0.2744   -2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660    1.0045    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175   -3.0456   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4031   -1.6288    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2905   -2.3969   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7575   -0.7025   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481    3.8041    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 19  1  0  0  0  0
  2 37  1  0  0  0  0
  3 19  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91770

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
13 0.42
14 0.4
15 0.09
16 -0.15
17 -0.14
18 0.16
19 0.63
2 -0.65
20 0.14
3 -0.57
31 0.37
32 0.15
33 0.15
37 0.5
4 -0.7
5 -0.49
6 -0.62
7 0.31
9 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0001667A00000002

>  <PUBCHEM_MMFF94_ENERGY>
63.0921

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.729

>  <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 16588036705611999318
11796584 16 17096920279435244234
12236239 1 17203601579903001055
12251169 10 18343310257890472083
12507557 5 18411131437842126370
12553582 1 18269553841189164038
12633257 1 18271260386262031315
12714826 92 17967537830828596707
12916754 54 18338795723260548183
13140716 1 18343020003873904192
13214271 11 18201156542375691150
13296908 3 18410571773396488922
13675066 3 17632296748731605026
14223421 5 18263081187797475955
14289901 80 18341615979133290203
14787075 74 18187653531039823434
15209289 33 18261401039351426826
15219456 202 18261385693459281349
15238133 3 18123208826067654525
15375462 189 18334016060283852170
16945 1 18411975836796895076
18186145 218 18186799154147792024
18785283 64 18117282665095665000
200 152 18201990054358452711
20645477 70 18337096981969152487
20681677 274 18338239387440673091
21041028 32 18272661125094084160
21267235 1 18342186548206168146
21501502 16 18269279126216410883
22112679 90 16917063399491517833
221490 88 18265057001703252002
23175994 123 18337956684256036428
23402539 116 18270957926359805634
23557571 272 17531517789183436589
23559900 14 18338508742140753115
2748010 2 18188757461429097101
31174 14 18337114595556238737
3286 77 18335988652551906555
350125 39 18337676424385961279
458136 41 17976272544584109784
5104073 3 18411139117391345488
6049 1 18113614607814955117
6992083 37 17489577957238825828
7495541 125 18114190756593078594
74978 22 18411693275277718109
77492 1 17275100664936199404
81228 2 17694500347731077096

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.04
7.99
2.43
1.25
3.15
0.84
-0.26
-3.4
1.22
1.06
0.3
-1.65
0.09
0.59

>  <PUBCHEM_SHAPE_SELFOVERLAP>
814.878

>  <PUBCHEM_SHAPE_VOLUME>
211.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
