9794656
  -OEChem-04232414113D

 36 38  0     1  0  0  0  0  0999 V2000
   -0.9550   -0.0105   -0.5820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -2.6149    0.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1478    0.2508   -0.1442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602    0.3786    0.4406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4048    1.7693    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935    0.6621   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0778   -0.5387    0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532    2.1222   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235    2.5337   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524    1.5865    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988    0.3580    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9073    1.6258    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139   -0.3153   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513   -0.9298    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637   -1.6198    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9729   -1.9247    0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020   -3.3334   -1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752    0.3747    1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444    2.0824   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079    2.5204    0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9273   -1.4752   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3499   -0.7726    1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802    2.3167   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960    2.6368    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7932    3.5870   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161    2.3950   -1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422    1.9722    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4448    1.4127   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2113    1.7630    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4521    2.3441   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0608   -0.0731    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592   -1.1655    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -2.9426    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346   -3.8408   -1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6951   -2.6602   -1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843   -4.0863   -0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9794656

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.14
11 -0.14
12 0.27
13 0.08
14 -0.15
15 0.08
16 -0.15
17 0.28
2 -0.36
3 -0.9
31 0.36
32 0.15
33 0.15
4 0.28
6 -0.14
7 0.27
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0095746000000001

> <PUBCHEM_MMFF94_ENERGY>
58.8462

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.609

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18339085895192748377
10608611 8 18261672563273930109
10967382 1 18409167727059907448
10980938 120 18335139791137043552
116883 192 17114379243550504461
12251169 10 18334292033159010449
12346645 6 18409448046685088780
13140716 1 18337673014261147241
14178342 30 18122606513186676608
14251717 144 18409724032936045389
14790565 3 18337117765970486692
15442244 35 18121218675545402361
15775835 57 18271810158949664153
15906896 17 18057600078011102431
16945 1 18338231699591429766
18186145 218 18271821106736743201
19591789 44 18265896857199286750
20157964 124 18266735780603886573
20510252 161 17547578531655603144
20559304 39 18338802199728443137
20645477 70 18336824183258818397
20671657 1 18336269024254889100
21501502 16 18120366816548782414
21524375 3 18337392741838297408
22094290 62 18408884044691292984
2255824 54 18338241457377279164
22854114 111 18408886226292365537
23184049 59 18336257960239572184
2334 1 18410011039546024004
23463225 33 18335700494590447528
23558518 356 17683806888781973456
23559900 14 18267861675592710931
25147074 1 18044642330052693304
2748010 2 17832402230269222014
3060560 45 18270401568669487758
474 4 18408325462793796193
5104073 3 18335704906154942129
5939293 188 18264204703939375608
6333272 397 18337111262714228161
633830 44 18202290173524620165
7164475 11 17909825767141553774
7364860 26 18197502826824446519
7832392 63 18338514257137217334
81228 2 17403463369022146176
8272917 22 18268997484131556069
9709674 26 18265619793217539507

> <PUBCHEM_SHAPE_MULTIPOLES>
333.13
6.13
3.29
0.82
4.39
1.67
-0.07
-3.5
0.9
-0.93
-0.81
-0.1
0.21
-0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
713.648

> <PUBCHEM_SHAPE_VOLUME>
189.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$