1201551
  -OEChem-12171808073D

 42 42  0     1  0  0  0  0  0999 V2000
   -0.5163   -2.0601   -1.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -0.4241    0.1299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0563   -1.3761   -0.3218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4509   -1.1859    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296    0.6466   -0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179   -0.5759   -0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428   -0.2380    0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1889   -2.4290    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440    1.0452    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885    1.4260   -0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451    0.2995    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714    1.8730    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383    1.1022    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2390    0.7790    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3892    1.6282   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426   -0.5105    0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666    0.0795    1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017   -1.9449    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212   -1.7071   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5124    0.2169   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6073    1.3700   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9995   -1.2902   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666    0.0298   -1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471    0.0146    2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5020   -0.7688    0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1049   -2.9898    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3052   -1.9879    1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031   -3.1847    0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8062    2.3477   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688   -0.3015    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957    1.0290    0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515   -1.5051   -2.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9378    2.1532    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7698    1.3074    0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8703    2.7956   -0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    2.0425   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9837    1.0928   -1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432    2.5623   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    1.8864    0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8282   -1.2254    0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0828   -0.3045    1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968   -1.0211    0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1201551

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.29
11 0.14
12 0.14
13 -0.29
14 -0.28
15 0.14
16 0.14
29 0.15
3 0.28
32 0.4
36 0.15
5 0.14
7 0.14
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 14 15 16 hydrophobe
6 2 4 5 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0012558F00000002

> <PUBCHEM_MMFF94_ENERGY>
28.3691

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18410577275270726578
11132069 177 18114189618368710029
11543360 7 12751234822431847810
12119455 92 18343299249667603447
122479 349 18411139173072984010
12251169 10 17676209069691086077
12390115 104 18340222846066196345
12670546 56 18040988566465693194
12892183 10 17240483593750313984
13214271 11 18408605872829315085
13544653 18 8430312454746061870
13675066 3 18409727391959154218
14123255 352 18411419513893862240
14178342 30 17677349246654848403
14251752 14 12247411055465631305
15209294 21 18408324388735201041
15219456 202 18338804416163585471
15775835 57 18411980260560338987
17834072 14 11239995663987980538
17834072 32 18411983598040649892
17834072 8 18201163165974735198
17980427 23 18113905987571663957
1813 80 14201402642672355438
18186145 218 17774455914000565998
19784866 170 18187089416696356797
19784866 240 11458719287546031121
19784866 9 18337951182218294848
20281475 54 8502383243113407780
20374829 77 9511464398728098309
20388580 30 9511164266223602018
204376 136 18411418397365551303
20621476 66 18341618139987714544
20645477 56 18340484569084372612
20645477 70 17131290016781975846
21452121 103 18118121364691596441
21524375 3 18413385440784357671
23402539 116 17989199352541805052
23559900 14 17824283530387971110
25 1 18130786737425501072
27216 239 18336829783590334297
2916195 48 18131343159377162832
4921388 177 15051726542786469629
5104073 3 18187920720896974336
59682541 35 18335994155544541993
59682541 52 16701464433487944116
633830 44 18411134710697214726
6430166 295 18412541016255028960
7364860 26 18122063104913095115
76465 3 10665525049274571417
81228 2 17762315303995973242
83771 10 8430311346517957381

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
10.04
2.18
1.02
7.19
0.66
0.15
-7.13
-2.22
-0.55
0.08
-0.22
0.26
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
635.463

> <PUBCHEM_SHAPE_VOLUME>
193.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$