69816931
  -OEChem-04242413153D

 30 32  0     0  0  0  0  0  0999 V2000
   -1.1671   -0.6741   -2.3940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045    0.0793   -1.4120 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015   -1.6114    0.4672 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822   -0.7331    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288   -0.3431   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426    0.1796    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6543   -0.3094    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611    0.0308    1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2472    0.4386    0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338   -2.0753    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816   -0.3305   -1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214    1.5451   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8123    0.4495   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074    0.5976    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -2.4596    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931    2.4300   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    0.8306    2.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876    1.9554   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262    0.0429    2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610   -2.8110    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231    1.9515   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8402    0.7429   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891    0.1054   -2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310    0.2510    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076   -3.4957    0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186    3.4844   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4775    1.6814    2.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9957   -0.0035    2.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0075    1.1214    1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3299    2.6388   -0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69816931

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 -0.15
11 0.62
12 -0.15
13 -0.04
14 -0.15
15 0.16
16 -0.15
17 0.14
18 -0.15
19 0.15
2 -0.54
20 0.15
21 0.15
22 0.15
23 0.37
24 0.15
25 0.15
26 0.15
3 -0.62
30 0.15
4 0.03
5 -0.01
7 0.31
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 acceptor
6 2 5 8 9 11 13 rings
6 3 4 6 7 10 15 rings
6 6 7 12 14 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0429526300000002

> <PUBCHEM_MMFF94_ENERGY>
58.5168

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.478

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18409729551863499744
11471102 20 18335134280778086988
11582403 64 12170228457115718475
11640471 11 17988927785859363585
11796584 16 15267074605628222388
12236239 1 17988920063660925123
12390115 104 17831033677601059668
12553582 1 18049720724763839362
12633257 1 18040439884156194539
12788726 201 17702369836251799591
13009979 54 17774152392793668899
13140716 1 18262796414781598640
13538477 17 17703774951586415623
15219456 202 17821727217334301139
15309172 13 18260547878515342912
15342168 16 18188498011113486021
15534591 1 17988092208614400961
15653759 3 16660360385284023561
15775835 57 18060424624756671473
16752209 62 16773786009712098295
16945 1 18335413556858285530
17357990 137 17846226518339508329
17844478 74 17458345221360887429
1813 80 17840595795035762398
18186145 218 18411423933747194444
18219364 16 18113892797030732404
19049666 15 17315060078722555157
19422 9 18131910455631577175
20510252 161 17474104779425456504
20645476 183 18060128869335370919
20645477 70 18262225630233179967
21041028 32 18193278481865702800
21427221 339 17914909646698847297
21486144 27 18186519920896161363
21524375 3 18270121356296844300
21639500 275 18336532898022909196
21756936 100 18056497263943846040
22112679 90 17703497831521783673
22854114 111 18409168813639037264
23175994 123 17972317313438278914
23559900 14 15719948017286195402
23598291 2 18131066000483511543
25 1 18335418002186249764
2748010 2 18118690052842559986
298252 57 17346612884158749987
31174 14 18113905913876821835
350125 39 17829617510607513480
4409770 3 15246269307125978927
458136 41 18187379748053796454
474 4 18339359772551582552
602551 16 15647064784204252433
6049 1 17531250496035360015
633830 44 18271260398956853532
7615 1 17988348300508465505
77492 1 17988917856000385619
81228 2 16822182925031871514
8272917 22 18339366253978751523
84936 182 18129935814426635376
88987 49 16415468350968141655
9981440 41 16836823442221248056

> <PUBCHEM_SHAPE_MULTIPOLES>
354.6
6.88
2.17
1.47
2.63
0.3
-0.36
-2.65
1.62
-2.55
0.26
1.99
0.02
-0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
789.822

> <PUBCHEM_SHAPE_VOLUME>
187.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$